#------------------------------------------------------------------------------
#$Date: 2024-07-13 04:57:13 +0300 (Sat, 13 Jul 2024) $
#$Revision: 293405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312552.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312552
loop_
_publ_author_name
'Li, Jia Wei'
'Niu, Mengyuan'
'Feng, Wei'
'Dong, Wenke'
'Liu, Yanjie'
'Yang, Jingjing'
'Wang, Chunjie'
'Zhang, Hui'
'Song, Wei Wu'
_publ_section_title
;
Synthesis, structure and red-light emission of a manganese halide
directed by a methyldiphenylphosphine oxide complex.
;
_journal_coeditor_code QF3064
_journal_issue 8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229624006405
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Mn (C13 H13 O1 P1)4 (H2 O1)2] [Mn Cl4]'
_chemical_formula_moiety 'C52 H56 Mn O6 P4 2+, Cl4 Mn 2-'
_chemical_formula_sum 'C52 H56 Cl4 Mn2 O6 P4'
_chemical_formula_weight 1152.52
_chemical_name_systematic
;
Diaquatetrakis(methyldiphenylphosphine oxide)manganese(II)
tetrachloridomanganate(II)
;
_space_group_crystal_system tetragonal
_space_group_IT_number 88
_space_group_name_Hall '-I 4ad'
_space_group_name_H-M_alt 'I 41/a :2'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 21.0944(3)
_cell_length_b 21.0944(3)
_cell_length_c 12.0785(2)
_cell_measurement_reflns_used 5007
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 55.9240
_cell_measurement_theta_min 3.6570
_cell_volume 5374.61(14)
_computing_cell_refinement
;
CrysAlisPRO (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPRO (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPRO (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Custom system with a HyPix detector'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type GaK\a
_diffrn_radiation_wavelength 1.34135
_diffrn_reflns_av_R_equivalents 0.0318
_diffrn_reflns_av_unetI/netI 0.0355
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_k_min -26
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -7
_diffrn_reflns_number 7472
_diffrn_reflns_theta_full 53.543
_diffrn_reflns_theta_max 55.954
_diffrn_reflns_theta_min 3.666
_diffrn_source 'micro-focus metaljet'
_exptl_absorpt_coefficient_mu 4.842
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.67268
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.424
_exptl_crystal_description block
_exptl_crystal_F_000 2376
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.08
_refine_diff_density_max 0.389
_refine_diff_density_min -0.410
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.051
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 158
_refine_ls_number_reflns 2619
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.051
_refine_ls_R_factor_all 0.0357
_refine_ls_R_factor_gt 0.0308
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+4.6502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0810
_refine_ls_wR_factor_ref 0.0834
_reflns_number_gt 2311
_reflns_number_total 2619
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file qf3064sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 5374.62(18)
_cod_original_sg_symbol_H-M 'I 41/a'
_cod_database_code 2312552
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.530
_shelx_estimated_absorpt_t_max 0.698
_shelx_hkl_file
;
0 0 -2 0.40 0.23
0 0 6 -0.26 0.97
0 0 6 0.48 0.87
0 0 8 40.18 3.47
0 0 8 47.99 3.62
0 0 10 -0.55 2.10
0 0 10 -0.90 2.17
0 0 12 122.59 8.56
0 0 12 122.51 8.31
0 -1 -1 320.36 11.27
1 0 -3 100.89 3.93
0 1 -3 102.14 3.82
0 1 3 103.86 3.94
0 1 5 1069.87 37.52
1 0 5 1022.19 37.55
-1 0 5 1011.71 37.51
0 -1 5 1052.94 37.59
0 -1 5 1033.91 37.45
-1 0 5 1051.56 37.65
1 0 5 1020.04 37.42
0 -1 7 18.60 2.22
-1 0 7 22.87 2.31
-1 0 7 16.71 2.17
1 0 7 23.68 2.27
0 -1 -7 18.50 1.44
0 -1 7 20.73 2.14
1 0 7 25.76 2.41
0 1 7 27.89 2.44
0 -1 9 981.25 38.01
0 1 9 1020.32 37.87
1 0 9 1006.66 37.69
1 0 9 962.41 37.88
-1 0 9 984.72 38.22
0 -1 9 998.18 37.72
-1 0 9 994.15 37.88
0 -1 11 23.70 3.77
1 0 11 23.29 3.87
-1 0 11 21.82 4.00
-1 0 11 20.21 3.78
1 0 11 26.13 3.99
0 -1 11 25.72 3.98
0 1 11 20.47 3.60
1 0 13 15.75 3.74
0 -1 13 15.92 3.93
-1 0 13 7.52 3.24
-1 1 0 0.21 0.11
1 -1 -2 2740.81 96.14
-1 1 2 2756.36 96.15
1 1 -4 68.51 2.84
1 1 4 69.79 2.81
-1 -1 6 466.50 17.39
-1 -1 6 454.25 17.50
-1 1 6 445.06 17.35
1 1 6 463.51 17.30
1 -1 6 451.01 17.38
1 -1 -6 433.71 16.48
1 -1 6 440.73 17.16
-1 1 8 0.99 1.36
1 -1 8 1.08 1.35
1 -1 8 0.80 1.50
1 1 8 0.56 1.51
-1 -1 8 0.38 1.49
-1 -1 8 -0.42 1.48
-1 -1 10 294.63 13.56
1 -1 10 284.94 13.29
1 -1 10 269.79 13.56
-1 1 10 289.79 13.64
1 1 10 294.29 13.48
-1 -1 10 280.57 13.79
1 -1 12 -0.37 2.75
-1 -1 12 -2.68 2.97
1 1 12 -0.69 2.89
1 -1 12 1.66 2.77
1 -1 14 11.29 3.47
2 -1 -1 474.91 16.35
2 -1 -1 447.32 16.30
2 -1 -3 776.77 27.02
2 -1 -3 743.90 26.98
-1 -2 5 867.59 30.87
2 -1 -5 814.67 30.17
1 2 -5 884.84 29.91
-1 -2 5 818.75 30.72
1 2 5 804.94 30.62
1 2 5 868.26 30.86
-2 1 5 837.38 30.89
1 2 5 824.07 29.94
2 -1 5 854.38 30.56
2 -1 5 837.29 30.76
2 -1 7 63.58 3.92
1 2 7 56.45 3.77
1 2 7 62.60 4.03
2 -1 -7 57.89 3.07
-1 -2 7 64.32 4.04
2 -1 7 56.99 3.71
-1 -2 7 61.62 3.90
-2 1 7 68.20 4.15
-2 1 9 7.56 2.23
1 2 9 5.31 2.05
-1 -2 9 5.41 2.15
2 -1 9 11.19 2.25
2 -1 9 6.42 2.07
-1 -2 9 6.93 2.16
-1 -2 11 4.55 2.80
2 -1 11 0.33 2.34
-2 1 11 -2.69 3.01
2 -1 11 3.55 2.54
1 2 11 3.14 2.85
-1 -2 13 27.36 4.55
2 -1 13 26.72 4.31
1 2 13 18.36 4.25
0 -2 -2 682.82 24.00
0 2 -4 497.04 17.25
2 0 -4 460.29 17.46
0 -2 -4 484.77 17.37
0 2 4 492.74 17.49
0 -2 6 61.43 3.57
0 2 6 60.65 3.59
-2 0 6 59.26 3.59
2 0 6 54.67 3.30
0 -2 6 53.92 3.30
0 2 6 54.12 3.37
-2 0 6 55.75 3.49
0 -2 -6 53.07 2.59
2 0 6 58.94 3.48
-2 0 8 989.39 37.28
2 0 8 956.96 36.83
-2 0 8 1008.27 37.08
0 -2 8 994.83 36.73
0 2 8 889.74 36.85
2 0 8 990.84 36.65
0 -2 8 974.60 36.98
0 2 8 1037.76 36.95
0 -2 10 150.63 8.84
-2 0 10 167.41 9.35
0 -2 10 172.43 9.47
2 0 10 162.21 9.00
2 0 10 175.73 9.34
-2 0 10 175.76 9.81
0 2 10 171.87 9.25
0 -2 12 10.17 3.41
-2 0 12 9.39 3.56
2 0 12 6.94 3.19
2 0 12 11.60 3.38
0 2 12 6.04 3.27
2 0 14 -0.72 2.71
-1 2 1 0.83 0.26
-2 -1 -1 0.77 0.11
-1 2 3 2426.75 89.65
-1 2 -3 2613.93 89.31
1 -2 -3 2493.06 89.57
-1 2 5 325.55 13.09
-1 2 5 335.37 13.17
1 -2 5 313.03 12.83
1 -2 -5 343.20 12.39
-2 -1 5 328.23 13.17
2 1 5 335.64 12.95
2 1 -5 342.24 12.38
-2 -1 5 345.35 13.16
1 -2 5 347.17 13.11
1 -2 7 163.36 7.62
1 -2 -7 165.29 6.68
-2 -1 7 159.40 7.84
1 -2 7 168.49 7.82
-1 2 7 164.16 7.96
2 1 7 166.62 7.71
-1 2 7 160.09 7.81
-2 -1 7 176.00 8.09
-2 -1 9 72.72 5.37
1 -2 9 72.53 5.02
2 1 9 80.81 5.27
-1 2 9 71.04 5.45
1 -2 9 71.03 5.17
-2 -1 9 73.69 5.28
-1 2 9 79.27 5.40
2 1 11 2.12 2.65
1 -2 11 1.68 2.40
1 -2 11 2.06 2.41
-2 -1 11 -0.72 2.69
-1 2 11 0.66 2.75
-1 2 13 48.06 5.62
1 -2 13 50.56 5.59
2 1 13 55.30 5.62
-2 2 0 1164.45 40.82
-2 2 2 108.95 4.09
2 -2 -2 102.73 4.09
2 -2 -2 109.90 4.14
2 2 4 160.15 5.98
2 2 4 161.44 6.61
2 -2 -4 161.92 6.16
-2 2 4 153.49 6.63
2 2 4 154.31 6.54
2 -2 6 555.44 20.40
2 2 -6 558.36 19.61
2 -2 6 528.75 20.57
2 2 6 538.66 20.68
-2 2 6 511.22 20.62
-2 -2 6 511.20 20.69
2 2 6 546.95 20.47
-2 2 6 521.51 20.82
2 -2 -6 547.14 19.77
-2 -2 6 555.99 20.76
-2 -2 8 493.61 20.97
2 -2 8 533.40 20.57
2 2 8 471.77 20.70
-2 2 8 555.32 21.10
-2 2 8 502.49 21.12
2 2 8 552.08 20.81
2 -2 8 526.74 20.90
-2 -2 8 539.25 20.96
2 2 10 77.62 5.77
-2 -2 10 78.46 6.18
2 -2 10 85.47 5.76
2 -2 10 87.31 6.07
-2 2 10 77.43 6.06
2 2 12 59.38 5.79
2 -2 12 68.72 5.80
2 -2 12 57.83 5.87
-2 -2 12 62.08 6.12
2 -2 14 2.48 2.80
2 2 14 2.50 2.77
3 -2 1 428.41 14.77
3 -2 -1 399.03 14.93
3 -2 -3 987.84 33.10
3 -2 -3 878.15 33.06
-2 -3 5 178.97 7.25
2 3 5 160.72 7.71
3 -2 -5 179.39 7.05
3 -2 5 177.14 7.57
2 3 5 179.55 6.86
2 3 5 167.35 7.53
-2 -3 5 176.98 7.67
-2 -3 -5 185.03 6.57
-2 -3 5 187.99 7.70
2 3 5 177.34 7.52
-3 2 5 181.27 7.80
3 -2 5 169.33 7.28
-2 -3 7 56.64 3.93
-3 2 7 54.86 3.90
2 3 7 56.79 3.86
3 -2 7 63.16 3.87
2 3 7 63.70 3.90
-3 2 7 58.08 4.10
-2 -3 7 57.16 3.89
3 -2 7 61.38 3.65
3 -2 -7 57.47 3.03
-3 2 9 25.36 3.46
-3 2 9 19.04 3.13
3 -2 9 24.92 3.08
2 3 9 27.21 3.33
-2 -3 9 25.45 3.18
3 -2 9 23.74 2.83
2 3 9 25.36 3.18
-2 -3 9 28.27 3.36
2 3 11 132.30 8.43
2 3 11 145.89 8.83
3 -2 11 131.52 8.20
-2 -3 11 143.50 9.09
3 -2 11 158.50 8.97
2 3 13 12.47 3.73
2 3 13 13.44 3.72
3 -2 13 15.77 3.63
-3 1 0 0.47 0.23
3 -1 -2 229.45 8.66
3 -1 -2 239.35 8.63
-3 1 4 1.21 0.74
1 3 4 0.53 0.87
3 -1 -4 0.60 0.55
3 -1 -4 0.16 0.44
-1 -3 -4 1.34 0.29
1 3 4 0.88 0.49
3 -1 4 1.65 0.70
-1 -3 6 1664.77 60.57
3 -1 -6 1651.22 59.73
1 3 -6 1686.52 59.24
-3 1 6 1726.99 60.75
-1 -3 6 1638.88 60.39
3 -1 6 1649.89 60.18
-1 -3 -6 1714.87 59.26
1 3 6 1627.19 60.39
3 -1 6 1662.39 60.47
1 3 6 1665.07 60.56
-1 -3 6 1753.92 59.91
-3 1 8 256.48 11.81
1 3 8 262.10 11.55
-1 -3 8 255.04 11.51
-1 -3 8 263.51 11.82
1 3 8 262.04 11.80
3 -1 8 265.53 11.62
3 -1 8 256.75 11.30
-1 -3 10 1904.56 73.17
3 -1 10 2026.21 73.12
1 3 10 1992.79 73.47
3 -1 10 2050.64 73.63
-1 -3 10 1989.17 73.89
-3 1 10 1964.35 73.82
1 3 10 2054.66 73.91
1 3 12 25.53 4.29
3 -1 12 29.04 4.42
3 -1 12 36.91 4.38
-1 -3 12 30.61 4.57
1 3 12 36.88 4.86
3 -1 14 24.83 4.06
3 0 -1 1178.77 41.46
0 -3 -3 8.51 0.55
0 3 3 9.95 0.80
-3 0 5 296.24 12.42
0 -3 -5 323.37 11.48
0 3 -5 327.86 11.31
3 0 5 310.46 12.16
3 0 -5 316.64 11.73
0 3 5 305.97 12.68
0 -3 5 311.53 12.17
0 3 5 297.97 11.62
0 -3 5 300.58 12.28
3 0 5 308.77 12.29
-3 0 5 313.59 12.45
0 3 5 302.62 12.34
0 -3 7 3.30 1.30
3 0 7 3.58 1.29
-3 0 7 3.67 1.43
3 0 -7 3.09 0.76
-3 0 7 6.28 1.59
0 3 7 2.60 1.33
0 3 7 2.90 1.34
0 -3 7 3.23 1.27
3 0 7 3.17 1.34
-3 0 9 24.82 3.43
3 0 9 24.75 3.03
3 0 9 27.12 3.04
0 -3 9 23.67 2.94
-3 0 9 21.61 3.14
0 3 9 26.87 3.21
0 -3 9 25.30 3.15
0 3 9 25.90 3.27
3 0 11 114.95 7.13
-3 0 11 91.68 7.33
0 -3 11 91.25 6.99
3 0 11 101.19 7.07
0 3 11 99.78 7.28
0 3 11 101.06 7.35
3 0 13 14.34 3.64
0 3 13 15.25 3.86
0 -3 13 8.78 3.51
3 0 13 11.41 3.57
3 1 0 0.48 0.18
-1 3 2 188.35 6.47
1 -3 -2 166.93 6.45
-1 3 4 78.29 3.40
-1 3 4 69.97 3.65
-3 -1 4 78.17 3.83
-1 3 -4 80.49 2.92
3 1 4 83.30 3.72
-1 3 4 67.86 3.95
1 -3 -4 78.23 3.22
3 1 4 79.05 3.06
-3 -1 4 77.33 3.85
1 -3 6 448.40 17.62
1 -3 -6 470.10 16.68
3 1 -6 444.68 16.74
-3 -1 6 457.40 17.84
-1 3 6 464.44 17.85
3 1 6 455.11 17.47
1 -3 6 448.44 17.40
-3 -1 6 449.96 17.86
-1 3 8 106.37 6.30
-3 -1 8 106.98 6.35
1 -3 8 105.74 5.83
-1 3 8 111.65 6.22
-3 -1 8 107.99 6.22
3 1 8 97.88 5.76
1 -3 8 113.56 6.18
-1 3 10 233.11 12.12
1 -3 10 254.90 12.33
3 1 10 248.18 11.97
1 -3 10 239.98 11.71
-3 -1 10 249.03 12.69
-1 3 10 260.36 12.75
-1 3 12 5.09 3.36
-1 3 12 4.02 3.26
1 -3 12 2.21 2.86
3 1 12 3.30 2.78
-2 3 1 5.51 0.58
-2 3 1 5.43 0.48
3 2 1 6.19 0.34
-2 3 3 0.23 0.51
2 -3 -3 0.40 0.30
3 2 5 411.46 14.57
2 -3 5 387.11 15.14
2 -3 -5 413.07 14.80
-3 -2 5 404.64 15.28
-3 -2 5 369.35 15.55
2 -3 5 403.80 15.42
3 2 5 397.72 15.40
3 2 5 384.57 15.43
3 2 5 412.33 15.65
-3 -2 5 417.97 15.67
-2 3 5 386.19 15.56
3 2 -5 418.16 14.86
3 2 7 223.72 9.38
2 -3 -7 211.92 8.33
2 -3 7 203.97 9.10
2 -3 7 230.10 9.57
-3 -2 7 218.54 9.70
3 2 7 198.42 9.37
-2 3 7 230.13 9.91
3 2 -7 198.83 8.19
-3 -2 7 210.09 9.68
-2 3 9 111.03 6.97
2 -3 9 107.38 6.34
-2 3 9 114.75 7.18
2 -3 9 119.86 6.87
-3 -2 9 119.18 7.24
3 2 9 114.84 6.71
2 -3 11 0.99 2.37
-3 -2 11 -2.54 2.70
-2 3 11 -0.34 2.76
2 -3 11 0.56 2.33
-2 3 11 -1.48 2.93
3 2 11 0.30 2.53
2 -3 13 78.16 6.75
3 2 13 73.73 6.47
-3 3 0 0.41 0.39
-3 3 2 1402.19 49.05
3 -3 -2 1357.38 49.02
-3 3 2 1413.70 48.96
3 -3 -2 1388.41 48.96
3 -3 -4 2321.76 82.81
3 3 4 2419.85 83.27
3 3 4 2394.27 83.34
-3 3 4 2319.58 83.33
-3 -3 -4 2334.63 82.22
-3 3 4 2347.52 83.45
-3 -3 4 2362.01 83.42
3 -3 4 2453.48 83.27
-3 -3 4 2441.42 83.07
-3 3 6 139.04 6.62
3 3 6 128.30 6.16
3 -3 -6 131.01 5.53
3 -3 6 128.03 6.18
3 3 -6 135.90 5.54
-3 -3 6 133.48 6.48
-3 -3 -6 135.02 4.98
3 -3 6 130.82 5.99
3 3 6 132.69 6.58
3 3 6 127.70 5.28
3 3 6 140.29 6.39
-3 -3 6 126.28 6.00
-3 -3 6 135.30 6.50
-3 -3 8 456.46 19.15
-3 3 8 437.14 18.99
3 -3 8 471.24 18.44
-3 3 8 462.54 19.34
3 3 8 473.53 18.72
3 -3 8 475.51 18.85
3 3 8 463.88 18.87
3 3 10 184.70 9.50
-3 3 10 184.89 10.25
-3 -3 10 172.70 9.88
-3 3 10 173.72 9.94
3 -3 10 156.90 8.80
3 3 10 172.88 9.57
3 -3 10 185.46 9.65
3 3 12 135.81 8.72
3 3 12 144.08 9.00
3 -3 12 118.97 8.02
3 -3 12 155.38 9.18
3 3 14 108.32 7.61
3 -3 14 100.17 7.38
3 3 14 94.55 7.28
4 -3 1 2220.40 77.69
4 -3 -3 622.20 22.28
4 -3 -3 613.82 22.22
-4 3 5 122.67 6.03
-3 -4 5 130.47 5.58
4 -3 5 127.32 5.79
-4 3 5 117.94 6.00
3 4 5 130.17 5.82
-3 -4 5 125.74 5.91
4 -3 5 122.17 5.46
4 -3 -5 134.65 5.36
3 4 5 127.51 5.98
4 -3 -7 43.72 2.55
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22 -10 0 0.21 2.26
22 -10 2 105.94 6.00
22 -10 -2 94.42 5.84
-10 -22 4 10.59 3.05
22 -10 4 14.29 2.38
22 -10 -4 15.59 2.64
10 22 4 13.52 3.52
-9 -22 -1 3.83 2.02
-9 -22 1 4.46 2.41
-9 -22 1 5.14 2.97
-9 -22 -1 1.94 2.56
-9 -22 3 2.14 2.30
22 -9 3 2.15 2.04
22 -9 -3 3.19 2.25
-9 -22 5 8.33 2.85
22 -9 5 5.50 1.89
9 22 5 4.87 3.11
-8 -22 0 275.77 13.13
-8 -22 2 35.06 4.20
-8 -22 -2 37.70 4.20
-8 -22 2 41.74 4.09
-8 -22 4 16.10 3.13
22 -8 4 11.14 2.29
22 -8 -4 9.99 2.48
-8 -22 6 -0.99 2.54
8 22 6 2.25 3.43
-7 -22 -1 5.80 2.70
-7 -22 3 68.22 5.31
-7 -22 -3 68.08 5.36
-7 -22 3 65.16 5.05
22 -7 5 2.63 1.74
22 -7 -5 1.50 2.10
-6 -22 0 1089.56 41.79
-6 -22 2 1.34 2.52
-6 -22 -2 -0.52 2.64
-6 -22 4 22.42 3.42
-6 -22 4 22.63 3.29
-6 -22 -4 22.52 3.48
6 22 4 25.49 4.29
-6 -22 6 2.80 2.30
22 -6 6 5.89 2.38
-5 -22 -1 5.48 2.86
-5 -22 3 43.17 4.33
-5 -22 -3 64.24 5.00
-5 -22 5 88.43 5.79
-5 -22 -5 86.81 5.94
5 22 5 89.74 7.06
-5 -22 5 91.68 5.93
5 22 7 3.91 3.62
-5 -22 7 0.68 2.47
22 -5 7 -0.24 2.07
-4 -22 0 726.73 28.88
-4 -22 2 33.12 3.91
-4 -22 -2 27.47 3.70
-4 -22 4 1.69 2.20
-4 -22 -4 3.85 2.48
4 22 4 4.12 3.19
-4 -22 6 11.41 2.75
4 22 6 15.41 4.00
-3 -22 -1 221.94 10.96
-3 -22 3 7.10 2.62
-3 -22 -3 7.30 2.78
-3 -22 5 129.07 7.39
-3 -22 -5 144.11 7.78
3 22 5 132.90 8.78
3 22 7 30.74 4.91
-3 -22 7 19.02 2.96
22 -3 7 24.94 3.38
-2 -22 0 4.17 2.55
-2 -22 2 -0.24 2.38
-2 -22 -2 -2.43 2.50
-2 -22 4 50.16 4.37
-2 -22 -4 47.56 4.44
2 22 4 58.71 5.50
-2 -22 6 63.56 4.88
2 22 6 90.96 7.13
-1 -22 -1 132.10 7.72
-1 -22 3 85.69 5.87
-1 -22 -3 97.43 6.20
1 22 3 98.26 6.91
-1 -22 5 40.24 3.84
-1 -22 -5 47.59 4.20
1 22 5 48.69 5.54
1 22 7 -1.47 3.69
-1 -22 7 0.19 1.99
22 -1 7 4.50 2.39
0 -22 0 772.63 30.32
0 -22 2 135.40 7.77
0 -22 -2 142.39 7.97
0 22 2 136.12 8.19
0 -22 4 52.72 4.40
0 -22 -4 66.44 4.90
0 22 4 64.09 5.90
22 0 6 137.22 7.49
0 22 6 113.73 8.66
22 0 8 10.42 2.49
1 -22 -1 10.47 2.78
1 -22 3 103.55 6.58
1 -22 -3 127.20 7.17
-1 22 3 113.04 7.54
-1 22 5 5.18 3.57
1 -22 5 -1.37 1.97
1 -22 -5 -0.21 2.21
22 1 7 178.51 9.77
1 -22 7 167.00 8.61
2 -22 0 207.65 10.41
2 -22 2 35.60 3.83
2 -22 -2 43.37 4.26
-2 22 2 31.04 3.97
2 -22 4 67.56 4.95
2 -22 -4 86.24 5.69
-2 22 4 71.15 6.33
22 2 6 66.40 5.23
3 -22 -1 7.08 2.68
3 -22 3 64.47 4.95
-3 22 3 65.20 5.77
-3 22 5 20.08 4.08
3 -22 5 15.40 2.60
3 -22 -5 19.44 3.12
22 3 7 66.67 5.02
22 3 7 67.87 5.17
4 -22 0 114.14 6.94
4 -22 2 40.14 3.93
4 -22 -2 46.73 4.37
4 -22 4 47.70 4.02
4 -22 -4 53.28 4.53
22 4 6 34.40 4.08
5 -22 -1 83.70 5.84
5 -22 3 9.51 2.49
5 -22 -3 14.47 2.98
5 -22 5 90.08 5.55
5 -22 -5 107.11 6.19
22 5 7 18.12 3.21
22 5 7 22.99 3.23
6 -22 0 206.58 10.33
6 -22 2 -1.54 2.27
6 -22 -2 0.71 2.46
6 -22 4 38.47 3.66
6 -22 -4 44.37 4.17
22 6 6 32.55 3.98
22 6 6 20.58 3.22
7 -22 -1 24.28 3.49
7 -22 3 87.73 5.70
7 -22 -3 103.31 6.27
7 -22 5 4.62 1.85
7 -22 -5 7.19 2.40
8 -22 0 128.28 7.42
8 -22 2 59.15 4.60
8 -22 -2 60.47 4.92
8 -22 4 19.38 2.67
8 -22 -4 25.27 3.33
22 8 6 0.74 2.41
22 8 6 -2.48 2.12
9 -22 -1 18.29 3.13
9 -22 3 45.50 3.96
9 -22 -3 50.83 4.37
9 -22 5 5.73 1.92
22 9 5 13.49 2.55
10 -22 0 215.52 10.54
10 -22 2 4.64 2.06
10 -22 -2 6.70 2.51
10 -22 4 218.78 10.24
10 -22 -4 241.44 10.75
11 -22 -1 145.01 7.85
11 -22 3 12.45 2.35
11 -22 -3 17.17 2.80
12 -22 0 102.69 6.19
12 -22 2 59.02 4.37
12 -22 -2 57.11 4.48
22 12 4 230.50 11.01
13 -22 -1 46.88 3.99
14 -22 0 9.09 2.29
23 -12 -1 3.33 1.95
23 -11 0 -1.33 2.03
-11 -23 2 5.36 2.40
23 -11 2 7.04 2.13
23 -11 -2 0.36 1.94
-10 -23 1 29.53 3.32
23 -10 -1 32.51 3.46
-10 -23 3 6.28 2.64
23 -10 3 5.46 2.01
23 -10 -3 8.80 2.36
-9 -23 0 0.19 1.93
-9 -23 0 -0.27 2.62
-9 -23 2 32.80 3.62
23 -9 2 36.07 3.56
23 -9 -2 38.76 3.66
23 -9 4 83.68 5.09
23 -9 -4 86.18 5.32
9 23 4 91.28 6.64
-9 -23 4 83.81 5.86
-8 -23 -1 3.06 2.04
-8 -23 1 1.23 2.03
-8 -23 1 3.02 2.60
-8 -23 -1 2.15 2.55
-8 -23 3 3.10 2.35
-8 -23 3 8.29 2.56
-8 -23 5 6.55 2.72
-7 -23 0 -1.06 2.60
-7 -23 2 102.19 6.55
-7 -23 -2 86.92 6.31
-7 -23 2 96.31 6.07
-7 -23 4 9.77 2.57
-7 -23 4 8.97 2.86
-7 -23 -4 8.18 2.91
7 23 4 9.90 3.42
-6 -23 -1 46.54 4.48
-6 -23 3 0.86 2.22
-6 -23 3 1.75 2.19
-6 -23 -3 -0.99 2.31
6 23 5 44.04 5.01
-5 -23 0 0.27 2.56
-5 -23 2 190.05 10.07
-5 -23 -2 204.34 10.27
-5 -23 4 2.78 2.41
-5 -23 4 0.23 2.09
-5 -23 -4 1.40 2.36
5 23 4 3.66 2.99
5 23 6 30.51 4.57
-5 -23 6 30.10 3.54
23 -5 6 35.39 3.73
-4 -23 -1 3.12 2.56
-4 -23 3 23.40 3.31
-4 -23 -3 23.80 3.44
4 23 3 23.82 4.07
-4 -23 5 39.29 3.79
-4 -23 -5 47.32 4.22
-4 -23 5 43.88 4.01
4 23 5 50.01 5.31
-3 -23 0 -1.03 2.40
-3 -23 2 12.28 2.89
-3 -23 -2 16.65 3.28
-3 -23 4 23.59 3.32
-3 -23 -4 27.17 3.57
3 23 4 28.08 4.27
-3 -23 6 231.00 11.18
3 23 6 237.87 12.88
-2 -23 -1 14.08 3.11
-2 -23 3 2.13 2.24
-2 -23 -3 0.73 2.48
2 23 3 3.78 2.86
-2 -23 5 -1.24 2.10
-2 -23 -5 -0.22 2.31
2 23 5 0.99 3.32
-1 -23 0 2.21 2.43
-1 -23 2 67.89 5.27
-1 -23 -2 80.72 5.64
1 23 2 81.23 5.95
-1 -23 4 124.25 7.13
-1 -23 -4 124.50 7.35
1 23 4 134.38 8.35
1 23 6 42.73 5.18
-1 -23 6 36.21 3.53
0 -23 -1 19.10 3.29
0 -23 3 0.22 2.03
0 -23 -3 0.94 2.32
0 23 3 -0.29 2.69
0 23 5 24.19 4.27
0 -23 5 22.07 2.98
0 -23 -5 27.08 3.43
23 0 7 18.54 3.11
1 -23 0 -1.73 2.36
1 -23 2 225.03 11.14
1 -23 -2 251.72 11.53
-1 23 2 227.12 11.49
1 -23 4 11.23 2.44
1 -23 -4 9.58 2.72
-1 23 4 17.73 3.80
23 1 6 34.02 3.64
2 -23 -1 124.66 7.44
2 -23 3 0.22 2.04
2 -23 -3 -0.24 2.54
-2 23 3 -0.29 2.63
-2 23 5 24.68 4.27
2 -23 -5 32.67 3.51
2 -23 5 22.77 2.82
3 -23 0 0.73 2.28
3 -23 2 218.48 10.95
3 -23 -2 252.70 11.54
3 -23 4 4.21 2.09
3 -23 -4 8.89 2.71
23 3 6 13.85 2.99
23 3 6 13.16 2.94
4 -23 -1 22.80 3.46
4 -23 3 9.85 2.38
4 -23 -3 9.01 2.62
4 -23 5 59.26 4.19
4 -23 -5 60.04 4.64
5 -23 0 0.24 2.29
5 -23 2 20.27 2.93
5 -23 -2 15.38 3.01
5 -23 4 0.19 1.79
5 -23 -4 0.22 2.31
23 5 6 33.22 3.86
23 5 6 30.54 3.66
6 -23 -1 149.21 8.24
6 -23 3 8.40 2.34
6 -23 -3 4.10 2.61
6 -23 5 36.04 3.31
7 -23 0 -2.10 2.45
7 -23 2 5.79 2.29
7 -23 -2 6.46 2.51
7 -23 4 4.74 2.00
7 -23 -4 1.03 2.27
8 -23 -1 1.61 2.22
8 -23 3 64.84 4.58
8 -23 -3 65.36 4.92
23 8 5 19.78 3.36
9 -23 0 -1.34 2.05
9 -23 2 111.25 6.53
9 -23 -2 117.74 6.80
9 -23 4 -0.34 1.66
9 -23 -4 -0.77 2.02
10 -23 -1 75.45 5.26
10 -23 3 15.67 2.48
10 -23 -3 21.49 2.91
11 -23 0 -0.21 1.92
11 -23 2 236.08 10.96
11 -23 -2 249.89 11.24
12 -23 -1 20.81 2.85
24 -10 0 12.15 2.47
-9 -24 1 2.38 2.04
24 -9 -1 2.07 2.05
-8 -24 0 1.30 1.91
-8 -24 0 8.17 2.62
-8 -24 2 -1.43 2.01
-8 -24 2 -2.79 2.36
-7 -24 1 5.28 2.07
-7 -24 1 0.78 2.38
-7 -24 -1 7.20 2.52
-7 -24 3 50.67 4.44
-7 -24 -3 45.10 4.38
7 24 3 52.09 4.86
-7 -24 3 46.08 4.09
-6 -24 0 100.20 6.53
-6 -24 2 138.91 7.94
-6 -24 -2 151.16 8.14
-6 -24 2 134.08 7.47
-6 -24 4 11.10 2.48
-6 -24 4 14.12 2.63
-6 -24 -4 14.69 2.90
6 24 4 15.30 3.38
-5 -24 1 -1.03 2.33
-5 -24 -1 -0.51 2.41
-5 -24 3 1.63 2.02
-5 -24 3 3.48 2.12
-5 -24 -3 4.03 2.39
5 24 3 2.79 2.86
-5 -24 5 5.88 2.30
-4 -24 0 514.57 21.38
-4 -24 2 12.11 2.88
-4 -24 -2 18.10 3.22
-4 -24 4 77.69 5.32
-4 -24 -4 88.03 5.69
4 24 4 83.89 6.30
-3 -24 -1 17.31 3.27
-3 -24 3 47.35 4.29
-3 -24 -3 55.66 4.70
3 24 3 48.49 4.83
-3 -24 5 -0.38 1.85
3 24 5 -0.31 2.85
-2 -24 0 31.08 3.78
-2 -24 2 17.95 3.07
-2 -24 -2 23.33 3.45
2 24 2 18.84 3.33
-2 -24 4 134.45 7.54
-2 -24 -4 151.77 8.02
2 24 4 141.34 8.55
-1 -24 -1 1.49 2.39
-1 -24 3 -0.67 1.99
-1 -24 -3 -1.19 2.59
1 24 3 0.55 2.57
1 24 5 11.70 3.36
0 -24 0 224.40 10.97
0 -24 2 292.25 13.29
0 -24 -2 323.41 13.78
0 24 2 278.17 13.49
0 -24 4 86.78 5.57
0 24 4 76.63 6.38
1 -24 -1 2.68 2.43
1 -24 3 24.16 3.03
1 -24 -3 23.39 3.36
-1 24 3 25.31 3.75
24 1 5 95.34 6.08
2 -24 0 529.75 21.78
2 -24 2 0.67 2.03
2 -24 -2 1.92 2.48
2 -24 4 6.10 2.12
2 -24 -4 5.97 2.50
3 -24 -1 11.38 2.85
3 -24 3 33.56 3.57
3 -24 -3 43.84 4.13
24 3 5 32.10 3.78
4 -24 0 546.68 22.28
4 -24 2 36.32 3.70
4 -24 -2 38.61 4.03
4 -24 4 2.76 1.81
4 -24 -4 0.21 2.08
5 -24 -1 105.09 6.56
5 -24 3 9.91 2.26
5 -24 -3 7.95 2.54
6 -24 0 134.07 7.60
6 -24 2 23.67 3.02
6 -24 -2 21.34 3.23
6 -24 4 10.69 2.18
7 -24 -1 42.54 4.14
7 -24 3 0.19 1.81
7 -24 -3 -2.29 2.23
8 -24 0 109.80 6.54
8 -24 2 100.98 6.03
8 -24 -2 101.46 6.30
9 -24 -1 -0.42 2.02
10 -24 0 212.37 10.05
-7 -25 0 -0.50 2.35
-6 -25 1 30.31 3.52
-6 -25 -1 29.99 3.70
-6 -25 1 30.60 3.14
-5 -25 0 2.18 2.24
-5 -25 -2 41.84 3.98
-5 -25 2 30.59 3.47
5 25 2 30.76 3.76
-4 -25 1 27.87 3.50
-4 -25 -1 28.76 3.61
-4 -25 3 23.49 3.03
-4 -25 -3 24.97 3.31
-3 -25 0 -0.74 2.23
-3 -25 2 175.15 9.26
-3 -25 -2 200.66 9.73
3 25 2 181.27 9.61
-2 -25 1 94.46 6.26
2 25 1 94.29 6.30
-2 -25 3 22.75 3.00
-2 -25 -3 21.50 3.17
2 25 3 22.80 3.50
-1 -25 0 -0.24 2.12
-1 -25 2 80.86 5.47
-1 -25 -2 82.15 5.72
1 25 2 73.36 5.49
0 -25 -1 1.19 2.25
0 -25 3 11.58 2.45
0 -25 -3 15.37 2.96
1 -25 0 2.08 2.17
1 -25 2 14.68 2.75
1 -25 -2 21.70 3.23
2 -25 -1 -0.23 2.32
2 -25 3 8.02 2.19
2 -25 -3 8.92 2.60
3 -25 0 -0.23 2.24
3 -25 2 39.90 3.79
3 -25 -2 44.16 4.12
4 -25 -1 -0.23 2.19
4 -25 3 22.61 2.84
4 -25 -3 29.45 3.30
5 -25 0 2.01 2.06
5 -25 2 85.61 5.59
5 -25 -2 93.02 5.98
6 -25 1 5.42 2.10
6 -25 -1 7.16 2.37
7 -25 0 0.21 2.16
-2 -26 0 82.85 5.60
-1 -26 1 7.29 2.34
-1 -26 -1 7.76 2.50
0 -26 0 3.83 2.22
1 -26 1 4.71 2.10
1 -26 -1 5.78 2.32
2 -26 0 8.19 2.27
0 0 0 0.00 0.00
TITL 382_auto in I4(1)/a
REM I4(1)/a (#88 in standard setting)
CELL 1.34050 21.094372 21.094372 12.078453 90.0000 90.0000 90.0000
ZERR 23.00 0.000304 0.000304 0.000249 0.0000 0.0000 0.0000
LATT 2
SYMM -x+1/2,-y, z+1/2
SYMM -y+3/4, x+1/4, z+1/4
SYMM y+3/4,-x+3/4, z+3/4
SFAC C H N O
UNIT 253.00 230.00 23.00 23.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 37429
_shelx_res_file
;
TITL 382_auto_a.res in I4(1)/a
REM Old TITL 382_auto in I4(1)/a
REM SHELXT solution in I4(1)/a
REM R1 0.079, Rweak 0.009, Alpha 0.033, Orientation as input
REM Formula found by SHELXT: C26 O3 Mn P2 Cl2
CELL 1.3405 21.0944 21.0944 12.0785 90 90 90
ZERR 4 0.0003 0.0003 0.0002 0 0 0
LATT 2
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.75-Y,0.25+X,0.25+Z
SYMM 0.75+Y,0.75-X,0.75+Z
SFAC C H Cl Mn O P
DISP C 0.0137 0.0067 57.1
DISP Cl 0.3281 0.5435 4162.2
DISP H -0 0 0.6481
DISP Mn -0.0162 2.2332 17004.7
DISP O 0.0389 0.0241 193.4
DISP P 0.2543 0.3332 2560.5
UNIT 208 224 16 8 24 16
SADI Mn2 H2a Mn2 H2b
L.S. 4 0 0
PLAN 5
SIZE 0.12 0.15 0.08
TEMP -173
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
REM
REM
REM
WGHT 0.043300 4.650200
FVAR 0.16453
MN1 4 1.000000 0.750000 -0.125000 10.25000 0.01605 0.01605 =
0.00913 0.00000 0.00000 0.00000
CL1 3 0.977094 0.660742 -0.012577 11.00000 0.03041 0.01829 =
0.01499 0.00150 -0.00100 -0.00579
MN2 4 1.000000 0.750000 0.375000 10.25000 0.01206 0.01206 =
0.00735 0.00000 0.00000 0.00000
P1 6 0.875985 0.649476 0.327080 11.00000 0.01472 0.01393 =
0.01125 -0.00011 0.00010 -0.00171
O1 5 0.943075 0.665648 0.357680 11.00000 0.01446 0.01630 =
0.01479 -0.00028 -0.00043 -0.00256
AFIX 6
O2 5 1.000000 0.750000 0.193007 10.50000 0.03627 0.01870 =
0.00932 0.00000 0.00000 -0.00916
H2A 2 1.013692 0.780729 0.151316 10.50000 -1.50000
H2B 2 1.004831 0.716129 0.152810 10.50000 -1.50000
AFIX 0
C1 1 0.823147 0.657546 0.442713 11.00000 0.01619 0.01213 =
0.01651 -0.00016 0.00181 -0.00306
C2 1 0.757701 0.665110 0.430737 11.00000 0.02074 0.02117 =
0.01941 -0.00116 -0.00161 -0.00193
AFIX 43
H2 2 0.739480 0.666851 0.358873 11.00000 -1.20000
AFIX 0
C3 1 0.719282 0.670082 0.523483 11.00000 0.01681 0.02183 =
0.02822 -0.00213 0.00391 -0.00297
AFIX 43
H3 2 0.674772 0.675022 0.515160 11.00000 -1.20000
AFIX 0
C4 1 0.745887 0.667836 0.628394 11.00000 0.02470 0.01990 =
0.02166 -0.00009 0.01042 -0.00260
AFIX 43
H4 2 0.719572 0.671872 0.691832 11.00000 -1.20000
AFIX 0
C5 1 0.810596 0.659741 0.641143 11.00000 0.02730 0.02214 =
0.01474 0.00184 0.00193 -0.00175
AFIX 43
H5 2 0.828509 0.657594 0.713209 11.00000 -1.20000
AFIX 0
C6 1 0.849315 0.654763 0.548616 11.00000 0.01844 0.01958 =
0.01771 0.00052 0.00145 0.00055
AFIX 43
H6 2 0.893748 0.649446 0.557468 11.00000 -1.20000
AFIX 0
C7 1 0.871229 0.568182 0.283074 11.00000 0.01636 0.01650 =
0.01027 0.00026 -0.00312 -0.00066
C8 1 0.920768 0.544185 0.218848 11.00000 0.01710 0.02032 =
0.01543 -0.00082 -0.00206 -0.00339
AFIX 43
H8 2 0.955733 0.570488 0.200217 11.00000 -1.20000
AFIX 0
C9 1 0.918832 0.481814 0.182266 11.00000 0.01897 0.02226 =
0.01637 -0.00399 -0.00413 0.00368
AFIX 43
H9 2 0.952559 0.465480 0.138642 11.00000 -1.20000
AFIX 0
C10 1 0.867747 0.443198 0.209227 11.00000 0.02841 0.01617 =
0.01610 -0.00080 -0.00620 0.00073
AFIX 43
H10 2 0.866639 0.400524 0.184165 11.00000 -1.20000
AFIX 0
C11 1 0.818387 0.466935 0.272702 11.00000 0.02632 0.01960 =
0.01715 0.00145 -0.00042 -0.00763
AFIX 43
H11 2 0.783416 0.440538 0.290892 11.00000 -1.20000
AFIX 0
C12 1 0.820001 0.529177 0.309680 11.00000 0.02228 0.01977 =
0.01389 -0.00059 0.00277 -0.00144
AFIX 43
H12 2 0.786142 0.545296 0.353235 11.00000 -1.20000
AFIX 0
C13 1 0.845380 0.697498 0.216830 11.00000 0.02306 0.01790 =
0.01590 0.00186 -0.00238 -0.00144
AFIX 137
H13A 2 0.844235 0.741936 0.240413 11.00000 -1.50000
H13B 2 0.802409 0.683455 0.198133 11.00000 -1.50000
H13C 2 0.872771 0.693346 0.151699 11.00000 -1.50000
AFIX 0
HKLF 4
REM 382_auto_a.res in I4(1)/a
REM R1 = 0.0308 for 2311 Fo > 4sig(Fo) and 0.0357 for all 2619 data
REM 158 parameters refined using 1 restraints
END
WGHT 0.0433 4.6502
REM Highest difference peak 0.389, deepest hole -0.410, 1-sigma level 0.059
Q1 1 0.8551 0.6812 0.2747 11.00000 0.05 0.39
Q2 1 0.8296 0.6507 0.5885 11.00000 0.05 0.30
Q3 1 0.9603 0.7193 0.3657 11.00000 0.05 0.29
Q4 1 0.8873 0.5938 0.3250 11.00000 0.05 0.27
Q5 1 1.0000 0.7500 0.2783 10.50000 0.05 0.26
;
_shelx_res_checksum 80468
_shelxl_version_number 201.4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 1.0000 0.7500 -0.1250 0.01375(15) Uani d 1 . .
Cl Cl1 0.97709(2) 0.66074(2) -0.01258(4) 0.02123(14) Uani d 1 . .
Mn Mn2 1.0000 0.7500 0.3750 0.01049(14) Uani d 1 . .
P P1 0.87598(2) 0.64948(2) 0.32708(4) 0.01330(13) Uani d 1 . .
O O1 0.94307(6) 0.66565(6) 0.35768(10) 0.0152(3) Uani d 1 . .
O O2 1.0000 0.7500 0.19301(15) 0.0214(4) Uani d 1 . .
H H2A 1.0137 0.7807 0.1513 0.032 Uiso d 0.5 . .
H H2B 1.0048 0.7161 0.1528 0.032 Uiso d 0.5 . .
C C1 0.82315(9) 0.65755(8) 0.44271(15) 0.0149(4) Uani d 1 . .
C C2 0.75770(10) 0.66511(9) 0.43074(17) 0.0204(4) Uani d 1 . .
H H2 0.7395 0.6669 0.3589 0.025 Uiso calc 1 . .
C C3 0.71928(10) 0.67008(10) 0.52348(17) 0.0223(4) Uani d 1 . .
H H3 0.6748 0.6750 0.5152 0.027 Uiso calc 1 . .
C C4 0.74589(10) 0.66784(10) 0.62839(16) 0.0221(5) Uani d 1 . .
H H4 0.7196 0.6719 0.6918 0.027 Uiso calc 1 . .
C C5 0.81060(10) 0.65974(10) 0.64114(16) 0.0214(4) Uani d 1 . .
H H5 0.8285 0.6576 0.7132 0.026 Uiso calc 1 . .
C C6 0.84932(9) 0.65476(9) 0.54862(16) 0.0186(4) Uani d 1 . .
H H6 0.8937 0.6494 0.5575 0.022 Uiso calc 1 . .
C C7 0.87123(9) 0.56818(9) 0.28307(14) 0.0144(4) Uani d 1 . .
C C8 0.92077(9) 0.54419(9) 0.21885(15) 0.0176(4) Uani d 1 . .
H H8 0.9557 0.5705 0.2002 0.021 Uiso calc 1 . .
C C9 0.91883(9) 0.48181(9) 0.18227(16) 0.0192(4) Uani d 1 . .
H H9 0.9526 0.4655 0.1386 0.023 Uiso calc 1 . .
C C10 0.86775(10) 0.44320(9) 0.20923(16) 0.0202(4) Uani d 1 . .
H H10 0.8666 0.4005 0.1842 0.024 Uiso calc 1 . .
C C11 0.81839(10) 0.46693(10) 0.27270(16) 0.0210(4) Uani d 1 . .
H H11 0.7834 0.4405 0.2909 0.025 Uiso calc 1 . .
C C12 0.82000(10) 0.52918(9) 0.30968(15) 0.0186(4) Uani d 1 . .
H H12 0.7861 0.5453 0.3532 0.022 Uiso calc 1 . .
C C13 0.84538(10) 0.69750(9) 0.21683(15) 0.0190(4) Uani d 1 . .
H H13A 0.8442 0.7419 0.2404 0.028 Uiso calc 1 . .
H H13B 0.8024 0.6835 0.1981 0.028 Uiso calc 1 . .
H H13C 0.8728 0.6933 0.1517 0.028 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 0.0161(2) 0.0161(2) 0.0091(3) 0.000 0.000 0.000
Cl1 0.0304(3) 0.0183(2) 0.0150(2) -0.00579(19) -0.00100(19) 0.00150(17)
Mn2 0.01206(19) 0.01206(19) 0.0073(3) 0.000 0.000 0.000
P1 0.0147(2) 0.0139(2) 0.0112(2) -0.00171(17) 0.00010(17) -0.00011(17)
O1 0.0145(7) 0.0163(7) 0.0148(6) -0.0026(5) -0.0004(5) -0.0003(5)
O2 0.0363(12) 0.0187(10) 0.0093(9) -0.0092(9) 0.000 0.000
C1 0.0162(9) 0.0121(9) 0.0165(9) -0.0031(7) 0.0018(7) -0.0002(7)
C2 0.0207(10) 0.0212(10) 0.0194(10) -0.0019(8) -0.0016(8) -0.0012(8)
C3 0.0168(10) 0.0218(10) 0.0282(11) -0.0030(8) 0.0039(8) -0.0021(8)
C4 0.0247(11) 0.0199(10) 0.0217(11) -0.0026(9) 0.0104(8) -0.0001(8)
C5 0.0273(11) 0.0221(11) 0.0147(10) -0.0017(9) 0.0019(8) 0.0018(8)
C6 0.0184(10) 0.0196(10) 0.0177(10) 0.0006(8) 0.0014(8) 0.0005(8)
C7 0.0164(9) 0.0165(9) 0.0103(8) -0.0007(7) -0.0031(7) 0.0003(7)
C8 0.0171(10) 0.0203(10) 0.0154(9) -0.0034(8) -0.0021(7) -0.0008(7)
C9 0.0190(10) 0.0223(10) 0.0164(9) 0.0037(8) -0.0041(8) -0.0040(8)
C10 0.0284(11) 0.0162(10) 0.0161(10) 0.0007(8) -0.0062(8) -0.0008(8)
C11 0.0263(11) 0.0196(10) 0.0171(10) -0.0076(8) -0.0004(8) 0.0015(8)
C12 0.0223(10) 0.0198(10) 0.0139(9) -0.0014(8) 0.0028(8) -0.0006(8)
C13 0.0231(10) 0.0179(10) 0.0159(9) -0.0014(8) -0.0024(8) 0.0019(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0162 2.2332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Mn1 Cl1 . 6_664 110.13(2) ?
Cl1 Mn1 Cl1 . 11_675 109.144(11) ?
Cl1 Mn1 Cl1 6_664 11_675 109.143(11) ?
Cl1 Mn1 Cl1 . 16_755 109.144(11) ?
Cl1 Mn1 Cl1 6_664 16_755 109.143(11) ?
Cl1 Mn1 Cl1 11_675 16_755 110.13(2) ?
O1 Mn2 O1 . 6_664 168.87(7) ?
O1 Mn2 O1 16_756 11_676 168.87(7) ?
O1 Mn2 O1 6_664 16_756 90.539(7) ?
O1 Mn2 O1 . 16_756 90.539(6) ?
O1 Mn2 O1 6_664 11_676 90.539(7) ?
O1 Mn2 O1 . 11_676 90.539(7) ?
O1 Mn2 O2 . . 84.43(3) ?
O1 Mn2 O2 6_664 . 84.43(3) ?
O1 Mn2 O2 11_676 11_676 84.43(3) ?
O1 Mn2 O2 11_676 . 95.57(3) ?
O1 Mn2 O2 6_664 11_676 95.57(3) ?
O1 Mn2 O2 16_756 . 95.57(3) ?
O1 Mn2 O2 16_756 11_676 84.43(3) ?
O1 Mn2 O2 . 11_676 95.57(3) ?
O2 Mn2 O2 . 11_676 180.0 ?
O1 P1 C1 . . 111.84(8) ?
O1 P1 C7 . . 109.99(8) ?
O1 P1 C13 . . 113.18(9) ?
C1 P1 C7 . . 106.61(8) ?
C13 P1 C1 . . 107.50(9) ?
C13 P1 C7 . . 107.40(9) ?
P1 O1 Mn2 . . 137.38(8) ?
Mn2 O2 H2A . . 125.4 ?
Mn2 O2 H2B . . 123.9 ?
H2A O2 H2B . . 104.5 ?
C2 C1 P1 . . 122.94(15) ?
C6 C1 P1 . . 117.64(15) ?
C6 C1 C2 . . 119.40(18) ?
C1 C2 H2 . . 119.9 ?
C3 C2 C1 . . 120.16(19) ?
C3 C2 H2 . . 119.9 ?
C2 C3 H3 . . 120.0 ?
C2 C3 C4 . . 119.94(19) ?
C4 C3 H3 . . 120.0 ?
C3 C4 H4 . . 119.8 ?
C5 C4 C3 . . 120.33(18) ?
C5 C4 H4 . . 119.8 ?
C4 C5 H5 . . 120.0 ?
C4 C5 C6 . . 120.00(19) ?
C6 C5 H5 . . 120.0 ?
C1 C6 H6 . . 119.9 ?
C5 C6 C1 . . 120.16(19) ?
C5 C6 H6 . . 119.9 ?
C8 C7 P1 . . 117.92(14) ?
C12 C7 P1 . . 122.50(15) ?
C12 C7 C8 . . 119.58(17) ?
C7 C8 H8 . . 120.1 ?
C9 C8 C7 . . 119.88(18) ?
C9 C8 H8 . . 120.1 ?
C8 C9 H9 . . 119.9 ?
C8 C9 C10 . . 120.25(18) ?
C10 C9 H9 . . 119.9 ?
C9 C10 H10 . . 120.0 ?
C11 C10 C9 . . 120.02(18) ?
C11 C10 H10 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C10 C11 C12 . . 120.09(19) ?
C12 C11 H11 . . 120.0 ?
C7 C12 H12 . . 119.9 ?
C11 C12 C7 . . 120.19(18) ?
C11 C12 H12 . . 119.9 ?
P1 C13 H13A . . 109.5 ?
P1 C13 H13B . . 109.5 ?
P1 C13 H13C . . 109.5 ?
H13A C13 H13B . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 Cl1 . 2.3712(4) ?
Mn1 Cl1 6_664 2.3712(4) ?
Mn1 Cl1 11_675 2.3712(4) ?
Mn1 Cl1 16_755 2.3712(4) ?
Mn2 O1 6_664 2.1568(13) ?
Mn2 O1 11_676 2.1568(13) ?
Mn2 O1 16_756 2.1568(13) ?
Mn2 O1 . 2.1568(13) ?
Mn2 O2 . 2.1982(18) ?
Mn2 O2 11_676 2.1982(18) ?
P1 O1 . 1.5019(14) ?
P1 C1 . 1.7950(19) ?
P1 C7 . 1.7981(19) ?
P1 C13 . 1.7934(19) ?
O2 H2A . 0.8702 ?
O2 H2B . 0.8698 ?
C1 C2 . 1.397(3) ?
C1 C6 . 1.394(3) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.387(3) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.387(3) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.384(3) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.388(3) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.396(3) ?
C7 C12 . 1.396(3) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.389(3) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.390(3) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.387(3) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.387(3) ?
C12 H12 . 0.9500 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P1 C1 C2 C3 . . . . 178.97(15) ?
P1 C1 C6 C5 . . . . -179.01(15) ?
P1 C7 C8 C9 . . . . -179.48(14) ?
P1 C7 C12 C11 . . . . 179.37(15) ?
O1 P1 C1 C2 . . . . 159.20(15) ?
O1 P1 C1 C6 . . . . -22.10(17) ?
O1 P1 C7 C8 . . . . -38.91(16) ?
O1 P1 C7 C12 . . . . 141.83(15) ?
C1 P1 O1 Mn2 . . . . -82.52(13) ?
C1 P1 C7 C8 . . . . -160.35(14) ?
C1 P1 C7 C12 . . . . 20.38(18) ?
C1 C2 C3 C4 . . . . 0.3(3) ?
C2 C1 C6 C5 . . . . -0.3(3) ?
C2 C3 C4 C5 . . . . -0.9(3) ?
C3 C4 C5 C6 . . . . 0.9(3) ?
C4 C5 C6 C1 . . . . -0.4(3) ?
C6 C1 C2 C3 . . . . 0.3(3) ?
C7 P1 O1 Mn2 . . . . 159.22(10) ?
C7 P1 C1 C2 . . . . -80.54(17) ?
C7 P1 C1 C6 . . . . 98.16(16) ?
C7 C8 C9 C10 . . . . 0.1(3) ?
C8 C7 C12 C11 . . . . 0.1(3) ?
C8 C9 C10 C11 . . . . 0.1(3) ?
C9 C10 C11 C12 . . . . -0.2(3) ?
C10 C11 C12 C7 . . . . 0.1(3) ?
C12 C7 C8 C9 . . . . -0.2(3) ?
C13 P1 O1 Mn2 . . . . 39.08(14) ?
C13 P1 C1 C2 . . . . 34.38(18) ?
C13 P1 C1 C6 . . . . -146.92(15) ?
C13 P1 C7 C8 . . . . 84.67(16) ?
C13 P1 C7 C12 . . . . -94.60(17) ?
_cod_database_fobs_code 2312552