#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:46:27 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132589.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4132589
loop_
_publ_author_name
'Wei, Zhenhong'
'Liao, Wei-Qiang'
'Tang, Yuan-Yuan'
'Li, Peng-Fei'
'Shi, Ping-Ping'
'Cai, Hu'
'Xiong, Ren-Gen'
_publ_section_title
;
Discovery of an Antiperovskite Ferroelectric in
[(CH3)3NH]3(MnBr3)(MnBr4).
;
_journal_issue 26
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 8110
_journal_page_last 8113
_journal_paper_doi 10.1021/jacs.8b05037
_journal_volume 140
_journal_year 2018
_chemical_formula_moiety '3(C3 H10 N),Br3 Mn, Br4 Mn'
_chemical_formula_sum 'C9 H30 Br7 Mn2 N3'
_chemical_formula_weight 849.61
_space_group_crystal_system hexagonal
_space_group_IT_number 186
_space_group_name_Hall 'P 6c -2c'
_space_group_name_H-M_alt 'P 63 m c'
_atom_sites_solution_hydrogens difmap
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 14.7885(5)
_cell_length_b 14.7885(5)
_cell_length_c 6.6738(3)
_cell_measurement_reflns_used 5153
_cell_measurement_temperature 223(2)
_cell_measurement_theta_max 27.4700
_cell_measurement_theta_min 1.7529
_cell_volume 1264.01(8)
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature 223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type 'Rigaku saturn 724'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0536
_diffrn_reflns_av_unetI/netI 0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 7
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 6293
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 31.322
_diffrn_reflns_theta_min 2.755
_exptl_absorpt_coefficient_mu 12.060
_exptl_absorpt_correction_T_max 0.070
_exptl_absorpt_correction_T_min 0.048
_exptl_absorpt_correction_type multi-scan
_exptl_crystal_colour orange-red
_exptl_crystal_density_diffrn 2.232
_exptl_crystal_description needle
_exptl_crystal_F_000 800
_exptl_crystal_size_max 0.28
_exptl_crystal_size_mid 0.24
_exptl_crystal_size_min 0.22
_refine_diff_density_max 0.699
_refine_diff_density_min -0.780
_refine_diff_density_rms 0.127
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack 1.03(4)
_refine_ls_extinction_coef 0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref 1.022
_refine_ls_hydrogen_treatment refU
_refine_ls_matrix_type full
_refine_ls_number_parameters 51
_refine_ls_number_reflns 1190
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.022
_refine_ls_R_factor_all 0.0411
_refine_ls_R_factor_gt 0.0318
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+4.8158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0742
_refine_ls_wR_factor_ref 0.0765
_reflns_Friedel_coverage 0.839
_reflns_Friedel_fraction_full 1.000
_reflns_Friedel_fraction_max 0.889
_reflns_number_gt 1028
_reflns_number_total 1190
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ja8b05037_si_004.cif
_cod_data_source_block P63mc
_cod_depositor_comments
;
The following automatic conversions were performed:
data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.
Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas
;
_cod_original_cell_volume 1264.01(10)
_cod_database_code 4132589
_shelx_shelxl_version_number 2014/7
_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_res_file
;
P63mc.res created by SHELXL-2014/7
TITL P63mc in P6(3)mc
CELL 0.71073 14.7885 14.7885 6.6738 90.000 90.000 120.000
ZERR 2.00 0.0005 0.0005 0.0003 0.000 0.000 0.000
LATT -1
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM -X, -Y, 0.5+Z
SYMM Y, -X+Y, 0.5+Z
SYMM X-Y, X, 0.5+Z
SYMM -Y, -X, Z
SYMM -X+Y, Y, Z
SYMM X, X-Y, Z
SYMM Y, X, 0.5+Z
SYMM X-Y, -Y, 0.5+Z
SYMM -X, -X+Y, 0.5+Z
SFAC C H N Br Mn
UNIT 18 60 6 14 4
L.S. 40
ACTA
BOND $H
FMAP 2
PLAN 20
twin
CONF
TEMP -50
WGHT 0.027300 4.815802
EXTI 0.002337
BASF 1.03174
FVAR 0.30888
C1 1 0.349028 0.174514 0.629290 10.50000 0.02612 0.05196 =
0.05403 -0.00528 -0.01055 0.01306
AFIX 3
H1A 2 0.363975 0.129810 0.551720 11.00000 0.06166
H1B 2 0.276967 0.138484 0.666130 10.50000 0.04545
AFIX 0
MN2 5 0.333333 0.666667 0.847499 10.16667 0.03003 0.03003 =
0.02701 0.00000 0.00000 0.01502
BR2 4 0.426322 0.852644 0.960507 10.50000 0.04001 0.03325 =
0.04483 -0.00684 -0.00342 0.01663
BR1 4 0.165197 0.082598 0.248932 10.50000 0.02076 0.03132 =
0.01954 0.00004 0.00008 0.01038
MN1 5 0.000000 0.000000 -0.000975 10.16667 0.02468 0.02468 =
0.01588 0.00000 0.00000 0.01234
BR3 4 0.333333 0.666667 0.466716 10.16667 0.03091 0.03091 =
0.02686 0.00000 0.00000 0.01545
N1 3 0.415273 0.207636 0.808795 10.50000 0.02250 0.03782 =
0.03998 0.00112 0.00225 0.01125
AFIX 3
H1D 2 0.482174 0.241087 0.769435 10.50000 0.07579
AFIX 0
C2 1 0.399762 0.282457 0.930074 11.00000 0.04475 0.05059 =
0.05939 -0.00927 0.00490 0.02704
AFIX 3
H2A 2 0.443063 0.301707 1.046713 11.00000 0.08136
H2B 2 0.417332 0.343427 0.852534 11.00000 0.06269
H2C 2 0.328162 0.250046 0.969784 11.00000 0.07164
AFIX 0
HKLF 4
REM P63mc in P6(3)mc
REM R1 = 0.0318 for 1028 Fo > 4sig(Fo) and 0.0411 for all 1190 data
REM 51 parameters refined using 0 restraints
END
WGHT 0.0285 2.6848
REM Highest difference peak 0.699, deepest hole -0.780, 1-sigma level 0.127
Q1 1 0.0000 0.0000 0.1859 10.16667 0.05 0.70
Q2 1 0.1772 0.0886 0.0578 10.50000 0.05 0.64
Q3 1 0.1648 0.0824 0.7509 10.50000 0.05 0.62
Q4 1 0.3333 0.6667 0.6450 10.16667 0.05 0.61
Q5 1 0.1557 0.1097 0.1725 11.00000 0.05 0.60
Q6 1 0.1656 0.1728 0.2623 11.00000 0.05 0.59
Q7 1 0.3300 0.1650 0.2336 10.50000 0.05 0.59
Q8 1 0.5009 0.2505 1.0440 10.50000 0.05 0.58
Q9 1 0.0995 0.0497 -0.1221 10.50000 0.05 0.56
Q10 1 0.2631 0.1315 0.2280 10.50000 0.05 0.56
Q11 1 0.1766 0.0883 0.4394 10.50000 0.05 0.52
Q12 1 0.3087 0.1544 0.8284 10.50000 0.05 0.51
Q13 1 0.1441 0.0490 0.3292 11.00000 0.05 0.49
Q14 1 0.2407 0.1204 0.7152 10.50000 0.05 0.49
Q15 1 0.3277 0.7799 0.8921 11.00000 0.05 0.49
Q16 1 -0.0986 -0.0493 0.1279 10.50000 0.05 0.49
Q17 1 0.4176 0.8352 1.1661 10.50000 0.05 0.47
Q18 1 0.2499 0.4999 0.8580 10.50000 0.05 0.46
Q19 1 0.4444 0.8887 1.0545 10.50000 0.05 0.44
Q20 1 0.2928 0.2070 0.2602 11.00000 0.05 0.44
;
_shelx_res_checksum 40455
_shelx_hkl_file
;
0 0 -8 467.19 19.09
0 0 -7 9.43 6.90
0 0 -6 757.43 27.74
0 0 -5 -2.08 4.55
0 0 -4 4474.48 152.13
0 0 -3 4.20 2.34
0 0 -2 2925.57 99.26
0 0 -1 0.05 0.64
0 0 1 -0.57 1.56
0 0 2 2952.99 101.05
0 0 3 -0.84 5.38
0 0 4 4682.73 161.01
0 0 5 -2.17 9.40
0 0 6 789.10 32.95
1 -1 -8 307.33 13.79
-1 1 -8 313.46 14.83
0 1 -8 307.75 13.87
-1 0 -8 326.41 15.39
0 -1 -8 302.63 14.53
0 -1 -7 11.85 7.32
-1 1 -7 6.71 7.10
0 1 -7 8.13 5.89
1 -1 -7 8.95 6.10
1 0 -7 7.85 5.79
-1 0 -7 13.31 7.33
0 -1 -6 400.15 15.87
1 0 -6 386.33 15.00
0 1 -6 368.63 15.02
1 -1 -6 359.22 15.13
-1 1 -6 370.21 15.53
-1 0 -6 383.43 15.83
0 1 -5 1.75 4.19
1 0 -5 3.24 3.76
0 -1 -5 5.30 4.81
-1 1 -5 1.21 4.63
1 -1 -5 2.88 4.34
-1 0 -5 2.99 4.91
-1 1 -4 875.20 30.90
0 1 -4 874.48 30.63
1 0 -4 872.65 30.57
1 -1 -4 870.29 30.73
0 -1 -4 894.85 31.04
-1 0 -4 864.49 31.04
0 1 -3 38.83 2.72
0 -1 -3 28.55 3.08
-1 1 -3 35.67 5.84
-1 0 -3 34.91 3.16
1 0 -3 32.61 2.54
1 -1 -3 30.07 2.91
0 1 -2 2798.68 96.71
1 0 -2 2796.21 95.56
0 1 -2 2873.82 95.34
-1 0 -2 2802.50 95.92
1 -1 -2 2740.65 95.76
0 -1 -2 2774.45 95.92
-1 1 -2 2782.13 96.73
0 1 -1 275.01 10.24
0 -1 -1 273.08 9.82
-1 1 -1 275.41 10.33
-1 0 -1 283.56 9.83
1 -1 -1 275.38 9.69
1 0 1 266.06 9.55
1 -1 1 249.45 9.66
0 1 2 3009.13 100.23
1 0 2 2947.70 100.97
-1 1 2 2915.65 100.07
1 -1 2 2925.07 101.03
0 1 3 44.13 5.81
1 0 3 43.37 5.98
-1 1 3 34.48 6.30
1 -1 3 45.90 5.91
1 -1 4 994.60 36.36
1 0 4 1001.41 36.30
-1 1 4 959.28 36.28
0 1 4 940.82 36.17
1 0 5 -0.70 9.05
1 -1 5 1.67 9.28
-1 1 5 3.31 10.03
0 1 5 10.63 9.72
-1 1 6 434.12 21.78
1 0 6 411.37 21.03
1 -1 6 443.09 21.68
0 1 6 414.71 21.36
-2 1 -8 146.72 11.69
-1 2 -8 156.21 10.15
-1 -1 -8 159.56 11.61
1 -2 -8 186.65 10.73
2 -1 -7 1.88 5.40
-2 1 -7 -12.45 7.88
-1 2 -7 1.18 6.61
-1 -1 -7 -3.11 7.94
1 1 -7 5.44 5.24
1 -2 -7 3.18 6.59
-1 -1 -6 88.47 7.88
-1 2 -6 84.09 6.81
2 -1 -6 85.12 5.93
1 -2 -6 82.32 7.10
-2 1 -6 92.67 8.08
1 1 -6 77.87 5.70
-2 1 -5 -0.81 5.18
2 -1 -5 -2.09 3.76
1 -2 -5 2.67 4.81
-1 -1 -5 -3.85 5.04
1 1 -5 -0.55 3.50
-1 2 -5 2.47 4.37
-2 1 -4 848.19 30.96
-1 2 -4 939.88 33.52
1 -2 -4 875.53 30.91
2 -1 -4 865.56 30.39
-1 -1 -4 905.30 31.26
1 1 -4 858.52 30.29
1 1 -3 1.82 1.68
-1 -1 -3 -1.78 3.08
2 -1 -3 -0.08 1.88
1 -2 -3 0.95 2.83
-1 -1 -2 607.07 20.31
1 -2 -2 567.96 20.04
-1 2 -2 578.75 21.15
2 -1 -2 553.59 19.61
1 1 -1 1.23 1.65
-1 2 -1 2.44 2.60
-1 -1 -1 1.57 1.39
1 -2 -1 1.17 1.34
1 1 0 4573.49 144.57
1 1 0 4066.66 144.58
-1 -1 0 4184.50 144.55
-1 -1 1 -0.04 0.83
1 -2 1 1.08 2.95
1 1 1 0.43 0.80
1 1 1 0.74 1.25
2 -1 1 4.49 2.39
2 -1 2 573.80 21.75
-2 1 2 610.97 20.48
-1 2 2 587.16 20.85
1 1 2 590.49 21.63
1 -2 2 565.82 21.86
1 1 3 0.28 5.51
-1 2 3 -0.50 2.70
2 -1 3 1.02 5.24
-1 2 4 807.60 31.76
2 -1 4 864.75 31.74
1 1 4 826.79 31.47
2 -1 5 3.07 9.20
-1 2 5 12.08 9.02
1 1 5 -3.50 9.19
2 -1 6 74.16 12.12
-1 2 6 63.71 12.73
1 1 6 62.00 11.86
-2 0 -8 20.72 9.62
0 -2 -8 39.32 8.80
-2 2 -8 29.73 8.92
2 0 -7 21.46 4.86
-2 0 -7 25.44 8.81
0 2 -7 26.04 6.08
2 -2 -7 22.50 6.07
-2 2 -7 28.38 8.07
0 -2 -7 17.56 7.96
0 -2 -6 9.27 6.61
-2 2 -6 2.21 6.06
2 0 -6 4.20 3.94
-2 0 -6 17.70 7.42
0 2 -6 8.86 4.92
2 -2 -6 9.13 5.16
-2 0 -5 283.77 12.18
0 2 -5 256.13 10.64
-2 2 -5 251.66 11.39
0 -2 -5 260.94 12.06
2 -2 -5 266.44 10.97
2 0 -5 266.79 10.31
-2 2 -4 421.60 19.51
2 -2 -4 439.00 16.45
0 -2 -4 461.17 17.09
-2 0 -4 447.28 17.09
2 0 -4 453.68 16.03
-2 0 -3 525.22 17.18
-2 2 -3 456.53 19.72
2 0 -3 467.05 17.28
-2 0 -3 466.91 18.17
2 -2 -3 461.66 17.73
0 2 -3 484.61 19.73
0 2 -3 530.97 17.16
0 -2 -3 468.75 18.16
0 2 -2 117.85 6.05
-2 0 -2 115.14 5.04
2 -2 -2 102.19 4.63
0 -2 -2 119.18 5.21
-2 2 -2 105.76 6.49
-2 0 -1 180.69 6.49
-2 2 -1 165.77 7.55
0 2 -1 159.01 6.96
0 -2 -1 166.33 6.50
0 2 0 114.18 4.45
2 -2 1 213.11 8.37
2 0 1 186.88 7.48
2 -2 2 121.10 6.51
-2 2 2 113.05 4.69
0 2 2 107.22 4.15
2 0 2 114.52 6.12
0 2 2 105.95 5.05
2 0 3 482.33 19.34
-2 2 3 495.54 17.50
0 2 3 513.94 16.92
2 -2 3 507.96 19.53
-2 0 3 465.50 16.89
0 2 3 491.56 17.85
-2 2 4 419.30 19.36
2 -2 4 472.27 19.59
0 2 4 446.36 19.43
2 0 4 467.62 19.22
2 -2 5 326.85 16.50
-2 0 5 280.12 16.59
2 0 5 293.68 15.83
-2 2 5 293.98 16.91
0 2 5 297.28 16.29
-2 2 6 12.16 12.26
-2 0 6 -6.43 12.33
2 0 6 13.99 11.29
2 -2 6 6.35 11.94
0 2 6 6.79 11.12
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-2 -1 -8 21.75 9.98
1 -3 -8 11.13 8.42
-1 -2 -8 21.95 9.67
-2 3 -8 29.43 9.41
-3 2 -8 25.20 9.52
2 -3 -8 15.79 7.12
-2 3 -7 188.15 10.83
-1 3 -7 189.39 10.26
-3 1 -7 186.06 11.53
3 -1 -7 172.40 8.15
2 1 -7 179.14 8.12
3 -2 -7 178.86 8.68
-1 -2 -7 195.69 12.14
-2 -1 -7 192.67 12.25
2 -3 -7 193.98 10.20
1 2 -7 179.68 8.87
1 -3 -7 184.97 11.04
-3 2 -7 194.23 11.88
3 -1 -6 40.71 4.23
3 -2 -6 38.67 4.84
-1 -2 -6 47.08 8.02
1 2 -6 39.84 4.53
-2 -1 -6 45.70 8.15
-2 3 -6 41.47 6.35
-3 2 -6 38.35 7.17
2 -3 -6 39.39 6.37
-1 3 -6 35.56 5.88
-3 1 -6 44.40 7.27
1 -3 -6 38.92 6.75
2 1 -6 40.58 4.10
1 2 -5 192.95 7.79
-2 3 -5 192.71 15.19
-3 2 -5 174.52 9.12
3 -2 -5 178.39 7.89
-1 3 -5 184.73 8.55
2 -3 -5 186.22 8.91
2 1 -5 173.51 7.40
-1 -2 -5 186.12 9.63
1 -3 -5 191.68 9.42
3 -1 -5 182.04 7.59
-3 1 -5 181.17 9.71
-2 -1 -5 193.27 9.80
2 -3 -4 39.95 4.40
-1 3 -4 37.99 8.24
-1 3 -4 42.16 2.30
-2 3 -4 44.31 9.26
1 -3 -4 39.08 5.13
3 -1 -4 39.93 2.94
-3 1 -4 45.37 2.31
1 2 -4 35.92 3.11
-2 -1 -4 35.73 5.22
3 -2 -4 40.54 3.64
-3 1 -4 32.49 4.74
-1 -2 -4 42.03 5.46
2 1 -4 43.02 2.80
-2 -1 -3 1727.93 55.81
1 2 -3 1617.97 57.74
1 -3 -3 1558.60 56.56
2 1 -3 1587.88 55.64
-2 -1 -3 1686.71 56.87
-1 -2 -3 1684.12 56.90
-2 3 -3 1685.94 58.43
-1 3 -3 1633.81 58.08
2 -3 -3 1626.55 56.44
-2 -1 -2 103.35 5.21
-1 3 -2 98.63 6.69
1 -3 -2 100.82 5.11
-2 -1 -2 108.23 4.34
1 2 -2 119.62 4.35
-1 -2 -2 104.55 5.39
-2 3 -2 87.43 6.91
2 -3 -2 92.96 4.79
1 2 -2 101.17 5.92
-2 3 -1 989.86 34.61
-1 3 -1 974.09 34.31
2 1 -1 945.11 32.69
-2 -1 -1 986.82 33.29
-1 -2 -1 988.72 33.35
1 -3 -1 975.36 33.30
1 2 -1 943.10 33.29
-2 -1 0 18.98 1.53
2 1 0 22.98 1.64
1 2 0 22.40 1.56
1 2 0 21.83 1.88
-2 -1 1 911.67 30.32
2 1 1 876.26 30.80
-2 -1 1 858.59 30.50
1 2 1 868.69 30.84
-2 -1 1 907.67 30.81
1 2 1 884.30 30.48
-1 -2 1 885.58 30.98
3 -2 1 929.13 31.73
2 1 1 890.23 30.75
3 -1 1 898.87 31.32
2 1 2 126.96 6.55
2 -3 2 110.92 7.64
-3 1 2 127.16 4.67
3 -1 2 115.35 6.70
3 -2 2 124.12 7.20
-1 3 2 122.56 5.78
-1 -2 2 118.05 6.79
-2 -1 2 129.43 6.78
-2 3 2 132.35 5.63
-3 2 2 133.61 5.11
-2 -1 2 120.44 4.97
1 2 2 139.39 5.01
-1 -2 3 1656.79 56.09
2 1 3 1574.88 55.79
1 2 3 1670.35 54.92
1 2 3 1488.48 55.81
-1 3 3 1623.68 54.87
3 -1 3 1575.69 55.96
-2 -1 3 1489.11 54.02
3 -2 3 1565.01 56.03
-2 -1 3 1650.94 56.07
2 -3 3 1642.26 56.43
-2 3 3 1629.42 54.70
-3 2 3 1649.18 54.29
1 2 4 57.18 8.07
-1 3 4 69.08 4.96
2 -3 4 60.73 8.52
-3 1 4 53.97 2.65
-1 -2 4 61.76 8.55
2 1 4 65.21 8.43
-2 3 4 63.08 4.72
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-14 -3 2 20.09 9.27
-14 -3 3 5.06 10.77
-17 3 4 11.57 7.99
-14 -3 4 1.25 11.18
-2 17 -3 14.27 14.72
-17 2 -3 15.99 13.13
-17 2 -3 4.28 9.96
-15 -2 -3 9.16 11.15
-15 -2 -3 17.31 16.28
-2 17 -2 8.27 13.68
-17 15 -2 -8.37 22.75
-17 2 -2 10.62 11.67
-17 2 -2 6.10 8.91
-15 -2 -2 3.65 10.85
-15 -2 -2 4.94 14.72
-2 17 -1 45.29 12.88
-17 2 -1 48.50 11.58
-17 2 -1 23.14 8.64
-17 15 -1 38.02 17.56
-15 -2 -1 22.23 11.06
-15 -2 -1 54.58 13.81
-17 2 0 41.82 10.07
-15 -2 0 46.21 13.16
-2 17 0 34.42 10.76
-15 -2 0 38.21 11.18
-17 2 1 33.05 8.93
-15 -2 1 40.98 11.36
-17 2 1 22.67 8.37
-15 -2 1 22.64 10.70
-17 2 2 5.24 8.49
-15 -2 2 9.96 10.62
-17 2 2 10.62 8.23
-15 -2 2 19.61 9.24
-17 2 3 4.14 8.88
-15 -2 3 3.30 11.26
-17 1 -2 63.75 14.64
-16 -1 -2 55.02 14.91
-17 1 -1 39.42 12.63
-17 1 -1 26.67 9.49
-17 16 -1 25.86 18.31
-16 -1 -1 35.96 11.05
-16 17 -1 39.15 19.39
-16 -1 -1 44.41 14.28
-17 1 0 6.73 9.36
-16 -1 0 11.15 10.99
-16 -1 0 11.44 13.45
-17 1 0 9.98 11.08
-16 -1 1 44.94 11.42
-17 1 1 43.50 9.46
-16 -1 1 46.96 11.03
-17 1 1 54.59 10.33
-17 0 -2 31.46 14.51
-17 0 -1 132.82 15.02
-17 0 0 37.76 11.79
-17 0 1 105.74 12.44
-18 9 -5 9.65 24.76
-18 9 -4 22.98 20.65
-18 9 -3 -16.50 19.17
-9 18 -3 0.64 26.46
-9 -9 -3 7.27 16.89
-18 9 -2 25.11 18.28
-9 18 -2 8.15 24.58
-9 -9 -2 12.99 15.46
-18 9 -1 12.22 15.41
-9 18 -1 1.90 19.40
-9 -9 -1 9.51 15.65
-18 9 0 52.66 11.96
-9 -9 0 96.68 13.81
-18 8 -5 43.07 20.24
-18 8 -4 80.50 19.82
-18 10 -4 53.48 23.28
-18 8 -3 33.05 17.81
-18 10 -3 -12.77 19.17
-8 18 -3 -9.83 26.09
-10 18 -3 20.26 26.52
-8 -10 -3 53.84 17.37
-10 -8 -3 18.22 16.74
-18 8 -2 40.49 16.60
-18 10 -2 36.49 18.94
-8 18 -2 31.11 23.50
-10 18 -2 46.62 25.02
-8 -10 -2 62.12 16.48
-10 -8 -2 37.86 16.93
-18 8 -1 -2.48 14.16
-18 10 -1 23.44 15.55
-8 18 -1 12.05 18.58
-10 18 -1 11.57 19.39
-8 -10 -1 8.64 14.67
-10 -8 -1 22.57 15.81
-18 8 0 77.57 12.44
-18 10 0 52.30 11.92
-18 7 -5 30.72 19.43
-18 7 -4 17.92 17.51
-18 11 -4 8.98 23.81
-18 7 -3 124.41 17.35
-18 11 -3 94.67 22.96
-7 18 -3 136.76 25.72
-11 18 -3 124.82 30.75
-18 7 -3 98.19 10.13
-7 -11 -3 139.99 17.97
-11 -7 -3 161.54 18.60
-18 7 -2 15.54 14.51
-18 11 -2 7.06 18.18
-7 18 -2 26.03 22.98
-11 18 -2 29.46 25.17
-7 -11 -2 11.88 15.87
-11 -7 -2 8.12 15.01
-18 7 -1 79.11 14.82
-18 11 -1 66.32 16.18
-7 18 -1 98.12 21.27
-11 18 -1 112.71 21.45
-11 -7 -1 124.90 16.94
-18 7 0 17.79 11.91
-18 11 0 27.10 12.67
-11 -7 0 45.40 14.42
-11 -7 1 96.09 12.53
-18 12 -4 -3.70 24.70
-18 6 -4 8.10 15.28
-18 6 -3 19.81 15.03
-12 -6 -3 31.85 16.58
-18 12 -3 27.00 24.20
-6 18 -3 30.97 22.46
-18 6 -3 23.42 9.17
-12 -6 -2 53.77 16.36
-18 6 -2 62.56 13.53
-18 12 -2 28.95 20.84
-6 18 -2 109.55 21.62
-12 18 -2 59.17 27.30
-18 6 -2 40.92 8.47
-18 6 -1 26.33 12.43
-18 6 -1 13.45 6.92
-18 12 -1 34.97 16.71
-6 18 -1 51.23 19.79
-12 18 -1 31.16 20.01
-12 -6 -1 53.64 15.36
-18 6 0 12.56 10.73
-18 6 0 8.46 5.96
-12 -6 0 21.75 14.52
-18 6 1 15.15 8.88
-12 -6 1 32.91 11.86
-18 6 1 19.83 5.15
-18 6 2 34.11 5.06
-5 18 -4 -21.55 22.43
-5 18 -3 -4.61 19.71
-13 -5 -3 -11.80 16.55
-18 13 -3 10.66 25.03
-18 5 -2 27.97 11.65
-13 -5 -2 26.02 16.15
-5 18 -2 6.48 17.96
-18 13 -2 -0.39 20.14
-13 18 -2 4.33 26.17
-13 -5 -2 25.25 11.65
-18 5 -2 23.18 9.19
-13 -5 -1 31.47 14.45
-18 5 -1 21.88 11.01
-5 18 -1 44.41 18.29
-18 13 -1 30.86 17.11
-13 18 -1 54.00 20.89
-13 -5 -1 22.84 11.77
-18 5 -1 23.38 8.12
-18 5 0 26.77 10.50
-5 18 0 14.10 14.32
-13 -5 0 11.96 10.88
-18 5 0 12.88 6.56
-13 -5 0 22.46 13.12
-18 5 1 24.09 9.53
-18 5 1 23.06 6.38
-13 -5 1 29.95 11.65
-13 -5 1 31.80 12.05
-13 -5 2 29.54 11.80
-18 5 2 17.62 6.37
-4 18 -4 -8.59 20.45
-4 18 -3 42.38 18.00
-18 4 -2 7.41 9.90
-4 18 -2 43.57 16.41
-14 -4 -2 23.68 15.89
-18 14 -2 8.65 20.63
-14 -4 -2 6.42 11.95
-18 4 -1 12.97 9.48
-14 -4 -1 15.58 14.46
-4 18 -1 38.67 15.97
-18 14 -1 5.56 16.74
-14 18 -1 4.58 20.61
-14 -4 -1 16.25 11.14
-14 -4 0 39.84 14.03
-4 18 0 35.52 13.88
-14 -4 0 24.13 10.97
-18 4 0 38.62 8.30
-14 -4 1 5.14 10.59
-18 4 1 19.93 7.04
-14 -4 1 20.49 11.46
-18 4 2 11.98 6.71
-14 -4 2 23.72 11.81
-3 18 -3 -4.37 14.72
-3 18 -2 103.86 15.96
-18 15 -2 79.99 22.60
-15 -3 -2 144.50 17.62
-18 3 -2 110.92 13.02
-15 -3 -1 8.56 14.94
-3 18 -1 9.93 13.85
-18 15 -1 2.08 17.21
-18 3 -1 7.96 9.53
-15 -3 0 322.93 18.31
-3 18 0 281.04 17.39
-18 3 1 -6.02 8.44
-15 -3 1 -9.67 12.22
-18 2 -2 15.41 12.40
-16 -2 -2 28.86 17.11
-18 2 -1 1.72 11.17
-16 -2 -1 8.29 14.15
-18 2 0 1.17 9.70
-16 -2 0 8.45 13.89
-16 -2 1 17.88 11.82
-18 2 1 2.02 9.57
-17 -1 -1 37.37 13.95
-18 1 -1 41.93 13.16
-17 -1 0 13.92 13.33
-18 1 0 13.25 11.37
-17 -1 1 28.02 11.60
-18 1 1 32.88 10.13
-18 0 -1 52.60 13.83
-18 0 0 12.01 12.69
-19 9 -4 19.12 19.82
-19 10 -4 15.89 20.90
-19 9 -3 43.11 17.80
-19 10 -3 36.06 19.39
-19 9 -2 50.87 17.15
-19 10 -2 42.55 18.89
-9 19 -2 20.49 24.68
-10 19 -2 -2.36 25.52
-9 -10 -2 9.57 17.56
-10 -9 -2 9.15 16.84
-19 9 -1 13.32 14.37
-19 10 -1 15.49 16.19
-9 19 -1 32.75 22.28
-10 19 -1 35.50 20.95
-9 -10 -1 38.17 16.10
-10 -9 -1 34.67 16.19
-19 9 0 10.43 11.46
-19 10 0 5.58 12.72
-19 8 -4 40.40 19.17
-19 11 -4 19.32 23.84
-19 8 -3 7.84 17.30
-19 11 -3 30.19 21.67
-19 8 -2 31.74 15.73
-19 11 -2 43.57 19.35
-8 19 -2 60.44 23.50
-8 -11 -2 54.67 17.03
-11 -8 -2 49.42 17.52
-19 8 -1 61.23 15.21
-19 11 -1 76.73 17.82
-8 19 -1 119.43 22.77
-11 19 -1 92.23 21.85
-11 -8 -1 105.16 18.79
-19 8 0 -3.52 12.28
-19 11 0 11.54 12.13
-11 -8 0 -10.45 15.44
-19 8 1 55.74 9.98
-19 12 -3 23.45 22.60
-19 7 -2 73.65 14.59
-19 12 -2 91.55 19.39
-19 7 -2 68.15 8.43
-7 19 -2 108.54 23.12
-12 -7 -2 95.63 18.23
-19 7 -1 19.24 6.79
-19 7 -1 32.18 13.62
-19 12 -1 28.45 15.84
-7 19 -1 4.99 20.92
-12 -7 -1 24.97 15.63
-19 7 0 -0.77 5.85
-19 7 0 -8.77 11.54
-19 12 0 -16.72 12.78
-12 -7 0 8.10 14.95
-19 7 1 18.07 9.65
-19 7 1 17.04 5.05
-12 -7 1 34.65 11.99
-19 7 2 46.90 4.73
-6 19 -3 56.72 22.19
-13 -6 -2 6.90 17.15
-6 19 -2 21.44 21.15
-19 13 -2 30.21 19.90
-19 6 -2 11.97 8.08
-19 6 -1 11.10 7.40
-6 19 -1 20.45 18.44
-19 13 -1 24.72 17.34
-13 -6 -1 19.91 15.23
-19 6 0 4.95 6.37
-6 19 0 -7.47 16.55
-19 13 0 -6.71 14.05
-13 -6 0 3.90 14.73
-19 6 1 10.68 5.57
-13 -6 1 26.81 11.86
-19 6 2 4.64 5.12
-5 19 -3 11.99 18.54
-14 -5 -2 32.36 16.51
-19 5 -2 18.87 9.04
-5 19 -2 61.87 18.73
-19 14 -2 19.41 22.28
-14 -5 -1 -7.07 14.96
-19 5 -1 3.34 8.47
-5 19 -1 -10.81 16.46
-19 14 -1 -3.51 16.84
-19 5 0 157.11 9.84
-19 14 0 118.96 15.48
-14 -5 0 221.50 17.29
-5 19 0 233.74 17.80
-14 -5 1 -10.91 13.21
-19 5 1 3.26 6.54
-4 19 -2 31.99 15.50
-15 -4 -1 4.17 15.26
-4 19 -1 6.03 14.01
-19 4 -1 11.60 9.65
-15 -4 0 14.36 14.28
-4 19 0 32.30 14.39
-19 4 0 12.51 7.83
-19 4 1 -1.79 7.72
-15 -4 1 2.30 12.08
-16 -3 -1 15.04 15.33
-19 3 -1 21.35 10.63
-16 -3 0 39.91 13.96
-19 3 0 30.67 9.03
-19 3 1 1.43 8.26
-19 2 -1 -1.31 11.14
-17 -2 -1 4.74 14.45
-17 -2 0 71.14 14.40
-19 2 0 51.55 10.39
-18 -1 0 3.83 12.39
-19 1 0 -5.50 10.98
-20 10 -3 22.19 18.97
-20 10 -2 114.83 18.72
-20 10 -1 7.87 15.72
-10 -10 -1 -0.86 17.11
-20 10 0 25.02 13.07
-20 11 -3 31.13 20.59
-20 9 -2 52.58 16.17
-20 11 -2 20.36 17.66
-20 9 -1 10.89 14.94
-20 11 -1 4.03 15.04
-11 -9 -1 32.05 17.28
-20 9 0 24.83 12.52
-20 11 0 26.06 12.87
-20 9 1 16.52 10.97
-20 12 -2 34.80 20.13
-20 12 -1 84.15 17.34
-12 -8 -1 102.97 17.61
-20 8 -1 50.39 7.29
-20 12 0 22.03 12.97
-8 20 0 33.13 18.75
-12 -8 0 25.65 14.31
-20 8 0 14.89 5.23
-20 8 1 41.49 5.20
-20 13 -2 26.83 19.76
-20 13 -1 6.86 17.40
-20 7 -1 29.08 6.77
-7 20 -1 51.77 21.53
-13 -7 -1 37.94 17.21
-20 7 0 2.93 5.49
-20 13 0 -1.67 14.10
-7 20 0 10.41 17.26
-13 -7 0 12.14 15.27
-20 7 1 17.05 4.98
-6 20 -1 29.59 18.25
-20 6 -1 12.75 7.85
-14 -6 -1 41.34 18.05
-20 6 0 5.00 6.69
-6 20 0 11.44 17.49
-20 14 0 -3.73 13.75
-14 -6 0 32.19 15.98
-20 6 1 21.27 5.90
-15 -5 -1 8.82 15.60
-5 20 -1 6.23 16.67
-5 20 0 51.84 16.45
-20 5 0 36.63 7.31
-15 -5 0 55.89 15.49
-20 4 0 150.60 11.45
-16 -4 0 226.00 17.74
-20 3 0 44.32 10.75
-21 11 -2 -7.68 18.14
-21 11 -1 37.75 16.90
-21 11 0 32.48 13.87
-21 11 1 5.99 12.03
-21 12 -2 77.23 18.79
-21 12 -1 11.46 15.54
-21 12 0 -8.11 13.82
-21 9 0 14.93 5.23
-21 12 1 -1.93 11.98
-21 9 1 10.46 4.49
-21 13 0 12.72 13.78
-21 8 0 9.77 5.63
-13 -8 0 21.18 16.92
-21 7 0 14.87 6.43
-14 -7 0 13.74 15.72
-15 -6 0 49.64 17.31
-21 6 0 24.88 6.87
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 38351
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.3490(9) 0.1745(5) 0.6293(18) 0.047(3) Uani 1 2 d S T P
H1A H 0.3640 0.1298 0.5517 0.06(3) Uiso 1 1 d R . .
H1B H 0.2770 0.1385 0.6661 0.05(4) Uiso 1 2 d R . P
Mn2 Mn 0.3333 0.6667 0.8475(4) 0.0290(6) Uani 1 6 d S T P
Br2 Br 0.42632(4) 0.85264(9) 0.9605(2) 0.0401(3) Uani 1 2 d S T P
Br1 Br 0.16520(7) 0.08260(3) 0.24893(10) 0.0250(2) Uani 1 2 d S T P
Mn1 Mn 0.0000 0.0000 -0.0010(4) 0.0217(5) Uani 1 6 d S T P
Br3 Br 0.3333 0.6667 0.4667(3) 0.0296(4) Uani 1 6 d S T P
N1 N 0.4153(7) 0.2076(3) 0.8088(14) 0.035(2) Uani 1 2 d S T P
H1D H 0.4822 0.2411 0.7694 0.08(5) Uiso 1 2 d R . P
C2 C 0.3998(8) 0.2825(7) 0.9301(15) 0.050(2) Uani 1 1 d . . .
H2A H 0.4431 0.3017 1.0467 0.08(4) Uiso 1 1 d R . .
H2B H 0.4173 0.3434 0.8525 0.06(3) Uiso 1 1 d R . .
H2C H 0.3282 0.2500 0.9698 0.07(3) Uiso 1 1 d R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.026(6) 0.052(6) 0.054(8) -0.005(3) -0.011(5) 0.013(3)
Mn2 0.0300(9) 0.0300(9) 0.0270(14) 0.000 0.000 0.0150(4)
Br2 0.0400(5) 0.0333(6) 0.0448(7) -0.0068(6) -0.0034(3) 0.0166(3)
Br1 0.0208(4) 0.0313(4) 0.0195(4) 0.0000(2) 0.0001(4) 0.0104(2)
Mn1 0.0247(7) 0.0247(7) 0.0159(10) 0.000 0.000 0.0123(3)
Br3 0.0309(5) 0.0309(5) 0.0269(8) 0.000 0.000 0.0155(3)
N1 0.022(4) 0.038(4) 0.040(5) 0.0011(18) 0.002(4) 0.011(2)
C2 0.045(5) 0.051(5) 0.059(6) -0.009(5) 0.005(5) 0.027(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 H1A 109.2 . .
N1 C1 H1B 110.4 . .
H1A C1 H1B 109.6 . .
Br2 Mn2 Br2 111.30(7) . 2_665
Br2 Mn2 Br2 111.30(7) . 3_565
Br2 Mn2 Br2 111.30(7) 2_665 3_565
Br2 Mn2 Br3 107.57(7) . .
Br2 Mn2 Br3 107.57(7) 2_665 .
Br2 Mn2 Br3 107.57(7) 3_565 .
Mn1 Br1 Mn1 76.52(2) . 4
Br1 Mn1 Br1 85.70(7) 2 .
Br1 Mn1 Br1 85.71(7) 2 3
Br1 Mn1 Br1 85.70(7) . 3
Br1 Mn1 Br1 179.98(9) 2 5_554
Br1 Mn1 Br1 94.311(17) . 5_554
Br1 Mn1 Br1 94.309(17) 3 5_554
Br1 Mn1 Br1 94.310(17) 2 4_554
Br1 Mn1 Br1 179.98(9) . 4_554
Br1 Mn1 Br1 94.311(17) 3 4_554
Br1 Mn1 Br1 85.68(7) 5_554 4_554
Br1 Mn1 Br1 94.309(17) 2 6_554
Br1 Mn1 Br1 94.311(17) . 6_554
Br1 Mn1 Br1 179.98(9) 3 6_554
Br1 Mn1 Br1 85.68(7) 5_554 6_554
Br1 Mn1 Br1 85.67(7) 4_554 6_554
C1 N1 C2 111.7(6) . .
C1 N1 C2 111.7(6) . 9
C2 N1 C2 111.4(10) . 9
C1 N1 H1D 108.3 . .
C2 N1 H1D 106.8 . .
C2 N1 H1D 106.8 9 .
N1 C2 H2A 109.7 . .
N1 C2 H2B 109.8 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 108.9 . .
H2A C2 H2C 109.4 . .
H2B C2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.468(14) .
C1 H1A 0.9487 .
C1 H1B 0.9551 .
Mn2 Br2 2.4984(15) .
Mn2 Br2 2.4984(15) 2_665
Mn2 Br2 2.4984(15) 3_565
Mn2 Br3 2.541(4) .
Br1 Mn1 2.6941(19) .
Br1 Mn1 2.6948(18) 4
Mn1 Br1 2.6940(19) 2
Mn1 Br1 2.6941(19) 3
Mn1 Br1 2.6948(18) 5_554
Mn1 Br1 2.6948(18) 4_554
Mn1 Br1 2.6948(18) 6_554
N1 C2 1.478(9) .
N1 C2 1.479(9) 9
N1 H1D 0.8962 .
C2 H2A 0.9564 .
C2 H2B 0.9560 .
C2 H2C 0.9558 .