#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:46:10 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132588.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_4132588
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 14.9319(4)
_cell_length_b 14.9319(4)
_cell_length_c 6.7338(2)
_cell_measurement_reflns_used 5153
_cell_measurement_temperature 373(2)
_cell_measurement_theta_max 27.4700
_cell_measurement_theta_min 1.7529
_cell_volume 1300.23(6)
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature 373(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type 'Rigaku saturn 724'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0409
_diffrn_reflns_av_unetI/netI 0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max 20
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_number 6442
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 31.379
_diffrn_reflns_theta_min 2.728
_exptl_absorpt_coefficient_mu 11.724
_exptl_absorpt_correction_T_max 0.076
_exptl_absorpt_correction_T_min 0.053
_exptl_absorpt_correction_type multi-scan
_exptl_crystal_colour orange-red
_exptl_crystal_density_diffrn 2.170
_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 0.994
_refine_diff_density_min -0.390
_refine_diff_density_rms 0.103
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack -0.01(3)
_refine_ls_extinction_coef 0.0271(12)
_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 1.046
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 45
_refine_ls_number_reflns 1292
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.046
_refine_ls_R_factor_all 0.0536
_refine_ls_R_factor_gt 0.0347
_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^)+(0.0228P)^2^+1.0105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0586
_refine_ls_wR_factor_ref 0.0625
_reflns_Friedel_coverage 0.845
_reflns_Friedel_fraction_full 1.000
_reflns_Friedel_fraction_max 0.902
_reflns_number_gt 995
_reflns_number_total 1292
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ja8b05037_si_007.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 1300.23(8)
_cod_database_code 4132588
_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 14.9319 14.9319 6.7338 90.000 90.000 120.000
ZERR 2.00 0.0004 0.0004 0.0002 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 100
WGHT 0.022800 1.010500
EXTI 0.027055
BASF -0.00836
FVAR 0.16030
C1 1 0.349127 0.174564 0.630306 10.50000 0.05991 0.10944 =
0.08859 -0.00776 -0.01553 0.02996
AFIX 3
H1A 2 0.364077 0.129810 0.552736 11.00000 -1.20000
H1B 2 0.277067 0.138534 0.667146 10.50000 -1.20000
AFIX 0
MN2 5 0.333333 0.666667 0.840429 10.16667 0.05658 0.05658 =
0.05335 0.00000 0.00000 0.02829
BR2 4 0.425250 0.850500 0.950801 10.50000 0.08046 0.06011 =
0.09051 -0.01306 -0.00653 0.03005
BR1 4 0.163460 0.081730 0.251872 10.50000 0.03771 0.05872 =
0.03510 -0.00013 -0.00027 0.01886
MN1 5 0.000000 0.000000 0.002115 10.16667 0.04442 0.04442 =
0.02712 0.00000 0.00000 0.02221
BR3 4 0.333333 0.666667 0.462009 10.16667 0.05786 0.05786 =
0.05242 0.00000 0.00000 0.02893
N1 3 0.414638 0.207319 0.809099 10.50000 0.04366 0.08334 =
0.07403 0.00061 0.00123 0.02183
AFIX 3
H1D 2 0.481538 0.240769 0.769739 10.50000 -1.20000
AFIX 0
C2 1 0.398040 0.280440 0.930130 11.00000 0.08377 0.10518 =
0.12322 -0.02489 0.01341 0.04452
AFIX 3
H2A 2 0.441340 0.299690 1.046767 11.00000 -1.20000
H2B 2 0.415610 0.341408 0.852588 11.00000 -1.20000
H2C 2 0.326440 0.248029 0.969839 11.00000 -1.20000
AFIX 0
HKLF 4
REM P63mc in P6(3)mc
REM R1 = 0.0347 for 995 Fo > 4sig(Fo) and 0.0536 for all 1292 data
REM 45 parameters refined using 0 restraints
END
WGHT 0.0304 0.0721
REM Highest difference peak 0.994, deepest hole -0.390, 1-sigma level 0.103
Q1 1 0.0000 0.0000 0.1375 10.16667 0.05 0.99
Q2 1 0.3333 0.6667 0.3181 10.16667 0.05 0.83
Q3 1 0.3333 0.6667 0.6118 10.16667 0.05 0.82
Q4 1 0.1652 0.0826 0.1233 10.50000 0.05 0.80
Q5 1 0.1625 0.0813 0.3777 10.50000 0.05 0.74
Q6 1 0.0000 0.0000 -0.1243 10.16667 0.05 0.63
Q7 1 0.4175 0.8351 1.1112 10.50000 0.05 0.51
Q8 1 0.3576 0.6424 0.5193 10.50000 0.05 0.50
Q9 1 0.5033 0.2516 1.1110 10.50000 0.05 0.46
Q10 1 0.4310 0.8620 0.8282 10.50000 0.05 0.45
Q11 1 0.3333 0.6667 0.7357 10.16667 0.05 0.44
Q12 1 0.3333 0.6667 1.0651 10.16667 0.05 0.39
Q13 1 0.0968 0.0484 0.1714 10.50000 0.05 0.35
Q14 1 0.3667 0.7334 0.6584 10.50000 0.05 0.35
Q15 1 0.3276 0.1638 0.8765 10.50000 0.05 0.35
Q16 1 0.3814 0.6186 0.2416 10.50000 0.05 0.32
Q17 1 0.4169 0.8338 1.2305 10.50000 0.05 0.32
Q18 1 0.4994 0.2497 0.3952 10.50000 0.05 0.31
Q19 1 0.4997 0.2499 1.2631 10.50000 0.05 0.31
Q20 1 0.4092 0.8184 0.6622 10.50000 0.05 0.31
;
_shelx_res_checksum 23499
_shelx_hkl_file
;
0 0 -6 109.80 3.57
0 0 -5 -0.17 0.75
0 0 -4 521.34 15.34
0 0 -3 -0.40 0.38
0 0 -2 417.81 12.22
0 0 -1 -0.11 0.10
0 0 1 0.09 0.08
0 0 2 434.82 12.84
0 0 2 447.91 12.84
0 0 3 0.58 0.26
0 0 3 0.70 0.27
0 0 4 519.80 15.18
0 0 5 0.10 0.47
0 0 6 123.84 3.81
0 0 7 -0.47 0.71
0 0 8 32.95 1.44
0 1 -6 41.20 1.74
1 -1 -6 42.58 1.76
-1 1 -6 42.85 1.73
1 0 -6 43.48 1.79
1 -1 -5 0.69 0.71
-1 1 -5 0.88 0.73
1 0 -5 0.62 0.70
0 1 -5 0.87 0.70
1 0 -4 243.85 7.01
1 -1 -4 232.59 6.99
0 1 -4 234.50 6.99
-1 1 -4 224.26 6.97
-1 1 -3 13.41 0.65
1 -1 -3 14.14 0.54
0 1 -3 15.58 0.68
1 0 -3 14.59 0.71
1 -1 -3 13.38 0.63
1 0 -3 13.58 0.57
1 0 -2 423.61 12.71
0 -1 -2 441.97 12.66
-1 1 -2 433.12 12.74
0 1 -2 458.20 12.75
1 -1 -2 425.77 12.69
1 -1 -2 430.99 12.69
0 1 -1 64.14 1.90
-1 1 -1 62.67 1.91
1 0 1 66.39 2.01
1 -1 1 67.88 2.02
0 -1 1 66.77 2.00
-1 0 1 65.34 2.00
-1 1 1 70.23 2.00
1 0 2 438.96 12.32
-1 0 2 411.85 12.36
1 0 2 394.45 12.40
0 -1 2 419.33 12.36
1 -1 2 404.65 12.41
0 1 2 429.62 12.33
-1 1 2 419.14 12.35
1 -1 3 11.12 0.62
1 -1 3 11.84 0.49
-1 1 3 12.15 0.48
1 0 3 11.57 0.46
-1 0 3 11.21 0.51
0 1 3 11.65 0.44
0 -1 3 11.03 0.51
0 -1 3 11.13 0.52
1 -1 4 222.79 6.60
0 -1 4 221.96 6.61
1 -1 4 225.87 6.60
-1 0 4 223.26 6.60
-1 1 4 222.47 6.59
1 0 4 222.06 6.57
0 1 4 223.74 6.57
1 0 4 223.79 6.57
0 -1 4 222.25 6.61
1 -1 5 0.50 0.51
0 1 5 0.12 0.42
1 0 5 0.58 0.46
1 -1 5 1.14 0.55
-1 1 5 0.37 0.49
-1 0 5 0.99 0.54
0 -1 5 0.30 0.52
-1 1 6 42.87 1.50
0 1 6 41.22 1.46
-1 0 6 41.79 1.54
1 -1 6 42.82 1.53
1 0 6 41.98 1.47
0 -1 6 39.77 1.54
1 -1 7 0.38 0.78
0 -1 7 -0.15 0.82
-1 1 7 1.42 0.76
-1 0 7 -0.80 0.79
1 0 7 -0.22 0.66
0 1 7 0.35 0.69
1 -1 8 41.13 1.70
-1 0 8 42.02 1.73
0 -1 8 44.91 1.78
-1 -1 -6 9.31 0.96
2 -1 -6 7.70 0.98
-1 2 -6 8.15 0.99
1 1 -6 7.83 1.01
-1 2 -5 -0.19 0.70
2 -1 -5 0.23 0.76
1 1 -5 0.44 0.76
2 -1 -4 146.98 4.44
-1 2 -4 153.50 4.54
1 1 -4 151.21 4.54
2 -1 -4 141.58 4.52
2 -1 -3 0.33 0.33
1 1 -3 0.27 0.35
1 -2 -3 0.05 0.21
-1 2 -3 -0.05 0.38
1 1 -3 0.32 0.42
2 -1 -3 0.28 0.32
2 -1 -2 135.87 4.06
-1 2 -2 133.88 4.08
1 -2 -2 138.10 4.01
1 1 -2 137.07 4.08
1 1 -1 0.23 0.12
-1 2 -1 0.47 0.21
-1 -1 -1 0.11 0.13
-1 -1 0 578.46 17.41
1 1 0 616.91 17.41
1 1 0 601.23 17.41
1 1 1 0.07 0.13
-1 -1 1 0.77 0.17
-1 -1 1 0.94 0.17
-2 1 1 1.43 0.19
2 -1 1 0.43 0.25
-1 -1 2 133.03 3.99
-1 -1 2 136.02 4.00
2 -1 2 136.04 4.05
-2 1 2 134.64 3.99
-1 2 3 0.32 0.24
1 -2 3 -0.10 0.34
-2 1 3 -0.01 0.28
2 -1 3 0.02 0.51
1 1 3 0.07 0.18
1 1 3 0.03 0.17
-1 -1 3 0.30 0.32
2 -1 4 157.12 4.87
2 -1 4 157.76 4.74
1 -2 4 160.93 4.77
-2 1 4 158.83 4.76
1 1 4 160.59 4.70
-1 2 4 156.70 4.72
-1 -1 4 162.15 4.78
2 -1 5 -0.05 0.49
2 -1 5 -0.02 0.47
-1 2 5 -0.03 0.44
-2 1 5 0.12 0.55
1 -2 5 -0.87 0.56
1 1 5 -0.15 0.38
-1 -1 5 1.35 0.59
1 -2 5 0.06 0.56
-1 -1 6 13.17 0.91
-2 1 6 12.44 0.84
1 1 6 12.45 0.67
1 -2 6 13.33 0.90
2 -1 6 13.18 0.81
-1 2 6 12.02 0.75
-2 1 7 -0.36 0.83
1 -2 7 0.75 0.86
-1 -1 7 0.24 0.88
2 -1 7 -0.64 0.75
1 1 7 0.09 0.59
-2 1 8 10.30 1.03
-1 -1 8 11.04 1.14
1 -2 8 10.96 1.09
2 0 -6 2.02 0.94
0 -2 -6 2.08 0.92
0 2 -6 0.83 0.92
-2 2 -6 1.65 0.88
0 -2 -5 52.47 1.87
0 2 -5 51.65 1.86
2 0 -5 50.39 1.89
2 -2 -5 48.54 1.86
-2 2 -5 51.69 1.86
0 2 -4 66.74 2.28
2 0 -4 69.67 2.22
2 0 -4 73.18 2.34
2 -2 -4 70.16 2.17
-2 2 -4 70.48 2.29
2 0 -3 90.90 2.59
2 -2 -3 89.65 2.64
2 0 -3 86.74 2.67
0 -2 -3 84.52 2.58
0 2 -3 82.33 2.70
2 -2 -3 88.01 2.64
-2 2 -3 87.33 2.72
2 -2 -2 16.55 0.60
0 2 -2 15.43 0.63
2 0 -2 16.46 0.62
-2 2 -2 17.60 0.68
0 2 -1 52.61 1.59
2 0 0 26.68 0.85
2 -2 1 50.93 1.58
0 -2 1 48.24 1.50
2 0 1 51.03 1.54
-2 0 1 49.46 1.51
0 -2 2 19.45 0.68
2 -2 2 20.13 0.76
-2 0 2 18.67 0.68
2 0 2 18.50 0.72
2 -2 3 94.49 2.85
0 -2 3 89.33 2.66
0 -2 3 91.62 2.75
0 2 3 88.42 2.66
2 0 3 87.53 2.83
2 0 3 94.47 2.67
-2 2 3 86.87 2.72
-2 0 3 87.77 2.74
-2 0 4 70.63 2.21
2 -2 4 70.60 2.18
0 -2 4 71.11 2.21
-2 2 4 68.45 2.17
0 2 4 66.21 2.10
2 -2 4 71.24 2.35
0 -2 4 70.13 2.21
2 0 4 72.26 2.13
2 0 5 47.44 1.57
-2 2 5 48.39 1.63
2 0 5 47.85 1.57
0 -2 5 49.32 1.70
-2 0 5 49.84 1.68
2 -2 5 51.09 1.67
0 2 5 48.04 1.54
2 0 6 0.89 0.51
2 -2 6 0.85 0.69
2 -2 6 1.48 0.67
0 -2 6 1.59 0.76
0 2 6 1.00 0.48
-2 2 6 1.25 0.62
-2 0 6 2.00 0.69
-2 0 7 2.39 0.89
2 0 7 3.86 0.66
0 -2 7 3.11 0.92
2 -2 7 2.49 0.85
-2 0 8 5.82 1.05
2 -2 8 6.44 1.06
0 -2 8 8.40 1.17
-2 -1 -6 12.90 1.04
1 -3 -6 12.47 1.05
2 1 -6 12.89 1.12
-1 -2 -6 12.80 1.00
3 -2 -6 13.19 1.10
1 2 -6 12.13 1.04
-1 3 -6 12.09 1.08
-2 3 -6 13.64 1.09
3 -1 -6 15.50 1.18
1 2 -5 17.00 0.97
-3 2 -5 13.53 0.95
-1 3 -5 15.53 0.97
1 -3 -5 18.08 0.99
-2 -1 -5 15.35 0.98
3 -2 -5 14.82 0.98
-2 3 -5 16.02 0.97
-1 -2 -5 16.61 0.94
2 1 -5 15.33 1.01
3 -2 -5 14.83 0.80
3 -1 -5 17.40 1.04
3 -1 -5 15.91 0.86
3 -2 -4 9.60 0.61
2 1 -4 10.51 0.68
2 -3 -4 10.92 0.50
1 -3 -4 9.73 0.42
3 -2 -4 9.77 0.61
-1 -2 -4 11.58 0.71
2 1 -4 10.69 0.78
-1 3 -4 10.04 0.73
3 -1 -4 11.04 0.65
-2 3 -4 11.46 0.75
-3 2 -4 10.54 0.75
1 2 -4 10.15 0.72
-2 -1 -4 10.65 0.71
1 -3 -4 10.44 0.76
3 -1 -4 10.70 0.44
-2 -1 -3 268.20 8.35
3 -1 -3 283.38 8.36
1 -3 -3 285.35 8.25
-1 -2 -3 264.11 8.27
2 1 -3 273.94 8.37
-2 3 -3 287.52 8.39
2 1 -3 289.66 8.36
3 -2 -3 285.63 8.34
-1 -2 -3 284.20 8.36
2 -3 -3 288.56 8.29
-1 3 -3 288.69 8.38
3 -1 -3 286.10 8.35
-3 2 -3 287.11 8.39
1 2 -3 282.11 8.37
1 -3 -3 289.75 8.25
2 1 -2 45.21 1.36
1 2 -2 42.63 1.40
3 -1 -2 43.77 1.43
3 -2 -2 42.65 1.42
-1 -2 -2 43.18 1.35
-3 2 -2 43.39 1.46
-2 3 -2 46.11 1.46
-2 -1 -2 41.54 1.39
-1 3 -2 43.38 1.43
-1 -2 -2 46.96 1.40
2 -3 -2 44.86 1.38
1 -3 -2 44.67 1.33
2 1 -1 181.05 5.43
-1 3 -1 187.14 5.45
-1 -2 -1 183.63 5.39
1 2 -1 181.98 5.42
-2 -1 -1 178.08 5.40
-1 -2 -1 181.07 5.41
-1 -2 -1 189.51 5.37
2 1 -1 187.05 5.41
1 2 -1 182.39 5.40
1 2 0 3.91 0.21
-1 -2 0 3.72 0.23
2 1 0 3.89 0.23
2 1 0 4.05 0.26
2 1 1 198.87 5.83
-2 -1 1 198.80 5.84
3 -1 1 195.29 5.93
1 2 1 199.94 5.79
2 1 1 196.08 5.81
-1 -2 1 200.24 5.84
-1 -2 1 199.27 5.83
2 1 2 36.35 1.24
3 -1 2 38.29 1.32
2 1 2 38.89 1.18
-1 -2 2 37.14 1.22
-3 1 2 38.01 1.23
-1 -2 2 37.64 1.22
3 -2 2 38.57 1.33
-1 -2 2 38.23 1.17
-2 -1 2 36.64 1.22
3 -2 3 306.31 8.79
-3 1 3 292.61 8.68
1 -3 3 295.51 8.68
-1 -2 3 302.61 8.68
-3 2 3 290.29 8.68
-1 -2 3 300.24 8.69
3 -1 3 292.16 8.78
-2 -1 3 297.83 8.69
2 1 3 290.62 8.59
-1 -2 4 7.96 0.59
1 -3 4 7.71 0.34
1 -3 4 7.46 0.59
-3 1 4 7.46 0.56
2 1 4 8.26 0.36
2 -3 4 6.54 0.55
3 -2 4 6.82 0.82
3 -1 4 7.76 0.37
2 1 4 8.21 0.37
1 2 4 6.41 0.32
-2 -1 4 6.68 0.56
-3 2 4 6.94 0.55
3 -1 4 7.93 0.76
3 -2 5 15.66 1.12
1 2 5 14.82 0.58
1 -3 5 17.29 0.86
3 -1 5 15.32 0.75
1 -3 5 18.19 0.89
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10 -12 4 5.20 1.62
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12 -10 4 8.19 2.21
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1 -12 2 33.05 1.44
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12 -1 2 32.44 1.71
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-1 -11 2 35.58 1.52
1 -12 2 34.37 1.19
12 -1 3 -1.29 1.73
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1 -12 3 0.22 0.89
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1 -12 3 0.91 0.60
12 -1 3 -0.37 0.94
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1 -12 4 20.14 1.26
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-1 -11 4 20.27 1.28
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12 -1 4 21.28 2.14
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1 -12 5 -0.13 1.00
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11 -12 6 4.11 2.18
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12 -15 5 4.24 1.83
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3 -17 4 0.39 1.09
-3 -14 4 -0.64 1.40
17 -3 4 2.58 2.26
17 -3 5 2.81 2.66
3 -17 5 1.87 1.29
2 -17 -3 0.41 1.15
-2 -15 -3 0.22 1.30
-2 -15 -2 1.89 0.94
2 -17 -2 1.39 0.91
2 -17 -2 1.38 1.11
-2 -15 -2 1.57 1.33
15 2 -2 1.67 2.37
-2 -15 -1 1.80 1.02
2 -17 -1 1.82 0.89
2 -17 -1 -0.19 1.17
-2 -15 -1 2.36 1.29
15 2 -1 0.24 2.16
-2 -15 0 4.14 1.00
2 -17 0 4.20 0.98
2 -17 0 3.20 1.23
-2 -15 0 1.97 1.28
-2 -15 1 2.04 1.11
2 -17 1 1.06 1.14
2 -17 1 1.25 1.21
-2 -15 1 1.12 1.27
17 -2 1 1.89 1.23
-2 -15 2 1.19 1.19
2 -17 2 1.89 1.20
2 -17 2 1.28 1.12
-2 -15 2 0.53 1.27
17 -2 2 1.28 1.55
-2 -15 3 1.11 1.33
2 -17 3 2.90 1.24
2 -17 3 0.33 1.29
15 -17 3 4.81 3.21
-2 -15 3 -0.68 1.45
17 -2 3 1.25 1.86
2 -17 4 -0.08 1.20
17 -2 4 2.24 2.32
-2 -15 4 1.04 1.37
-1 -16 -2 5.56 1.04
1 -17 -2 6.98 1.05
1 -17 -2 3.34 1.30
-1 -16 -2 5.49 1.39
16 1 -2 7.20 2.51
-1 -16 -1 3.58 1.06
1 -17 -1 3.24 1.00
1 -17 -1 2.01 1.20
-1 -16 -1 0.78 1.30
-1 -16 0 1.28 1.02
1 -17 0 -0.32 1.03
1 -17 0 0.82 1.19
-1 -16 0 0.58 1.29
-1 -16 1 2.31 1.16
1 -17 1 4.36 1.21
17 -1 1 2.13 1.36
1 -17 1 3.08 1.22
-1 -16 1 2.94 1.33
-1 -16 2 4.55 1.25
1 -17 2 5.08 1.24
1 -17 2 5.42 1.35
-1 -16 2 3.69 1.38
0 -17 -2 1.02 1.03
0 -17 -1 5.95 1.09
0 -17 0 0.24 1.06
0 -17 1 4.77 1.27
0 -17 2 3.65 1.27
-9 -9 0 6.76 1.13
-9 -9 1 -0.13 1.16
9 -18 1 -0.10 1.04
-9 -9 2 0.90 1.24
9 -18 2 0.04 0.93
9 -18 3 -0.90 1.01
18 -9 3 1.02 2.27
-9 -9 3 2.04 1.23
9 -18 4 1.61 1.04
9 -18 5 1.21 1.21
10 8 -2 1.03 1.77
10 8 -1 -0.43 1.72
-8 -10 -1 0.69 1.10
10 8 0 9.31 1.61
-10 -8 0 8.02 1.18
-8 -10 0 6.74 1.10
8 -18 1 1.41 0.81
10 8 1 0.95 1.58
-10 -8 1 2.43 1.26
-8 -10 1 1.03 1.20
18 -8 2 0.46 1.69
10 -18 2 2.13 1.18
8 -18 2 1.48 0.87
-10 -8 2 -0.06 1.21
-8 -10 2 -0.03 1.24
18 -8 3 -1.67 2.01
10 -18 3 1.26 1.08
18 -10 3 -0.31 2.31
8 -18 3 2.75 0.93
-10 -8 3 1.02 1.28
-8 -10 3 1.45 1.35
8 -18 4 2.58 0.89
10 -18 4 2.16 1.18
8 -18 5 0.70 1.07
10 -18 5 1.48 1.17
11 7 -3 1.02 2.13
11 7 -2 -0.05 1.91
11 7 -1 3.66 1.74
-7 -11 -1 3.83 1.04
11 7 0 0.52 1.64
-7 -11 0 0.18 1.11
7 -18 1 3.87 0.76
11 7 1 3.51 1.50
-11 -7 1 3.44 1.28
-7 -11 1 4.85 1.15
7 -18 2 0.95 0.72
18 -7 2 0.20 1.56
11 -18 2 -0.28 1.58
11 7 2 2.62 1.43
-11 -7 2 -0.92 1.34
-7 -11 2 0.03 1.26
18 -7 3 -0.49 1.82
11 -18 3 3.70 1.39
7 -18 3 1.86 0.83
18 -11 3 6.20 2.72
-11 -7 3 4.36 1.35
-7 -11 3 3.18 1.32
18 -7 4 -0.66 2.10
7 -18 4 -0.74 0.92
11 -18 4 0.27 1.22
7 -18 5 2.97 1.08
12 6 -3 4.19 2.12
12 6 -2 1.97 1.92
-6 -12 -2 4.05 0.99
12 6 -1 2.49 1.87
-6 -12 -1 0.88 1.05
12 6 0 1.11 1.83
6 -18 0 0.56 0.64
-6 -12 0 2.13 1.11
-6 -12 1 1.13 1.12
6 -18 1 1.16 0.66
12 6 1 1.32 1.54
-6 -12 2 4.12 1.22
12 -18 2 7.34 2.14
18 -6 2 3.55 1.55
12 6 2 2.86 1.39
6 -18 2 3.82 0.74
-6 -12 3 2.28 1.31
6 -18 3 1.49 0.76
12 -18 3 2.74 1.56
18 -6 3 1.58 1.76
-12 -6 3 2.16 1.41
18 -12 3 -0.73 2.85
6 -18 4 -0.45 0.90
12 -18 4 -1.39 1.48
18 -6 4 -0.70 2.24
13 5 -2 4.06 2.13
-5 -13 -2 2.44 0.95
-5 -13 -1 1.56 1.33
13 5 -1 0.51 1.94
-5 -13 -1 4.10 1.06
-5 -13 0 0.91 1.08
5 -18 0 1.08 0.59
-5 -13 0 0.09 1.30
13 5 0 1.84 1.82
-5 -13 1 4.88 1.17
-5 -13 1 0.91 1.31
13 5 1 2.11 1.69
5 -18 1 1.47 0.60
-5 -13 2 2.88 1.28
5 -18 2 3.20 0.67
13 5 2 2.45 1.54
18 -5 2 0.76 1.47
-5 -13 3 1.64 1.32
18 -5 3 2.32 1.87
13 -18 3 1.07 1.92
18 -5 4 3.56 1.97
-4 -14 -2 2.06 1.40
14 4 -2 -0.06 2.38
-4 -14 -2 0.61 1.00
-4 -14 -1 0.21 1.07
-4 -14 -1 3.43 1.35
14 4 -1 3.54 2.15
-4 -14 0 1.85 1.15
-4 -14 0 1.77 1.27
14 4 0 4.22 1.86
-4 -14 1 -0.68 1.18
-4 -14 1 1.59 1.34
14 4 1 0.54 1.81
-4 -14 2 1.16 1.27
18 -4 2 1.16 1.43
-4 -14 2 1.53 1.39
14 4 2 0.64 1.73
14 -18 2 4.26 6.56
14 -18 3 0.82 2.68
18 -4 3 -0.54 1.76
18 -4 4 2.78 2.04
3 -18 -2 4.24 0.97
-3 -15 -2 5.94 1.09
-3 -15 -1 -0.02 1.03
3 -18 -1 0.88 1.00
3 -18 -1 0.62 1.17
-3 -15 -1 0.49 1.42
15 3 -1 -0.85 2.20
-3 -15 0 9.73 1.23
-3 -15 0 8.12 1.47
15 3 0 9.73 2.20
-3 -15 1 0.53 1.15
18 -3 1 0.35 1.16
3 -18 1 -0.43 1.28
-3 -15 1 -1.75 1.41
15 3 1 0.75 2.05
-3 -15 2 5.88 1.24
15 3 2 6.06 1.79
18 -3 3 1.15 1.90
2 -18 -2 1.17 0.99
-2 -16 -1 3.38 1.10
2 -18 -1 0.26 1.02
16 2 -1 -0.45 2.36
-2 -16 0 -0.02 1.13
2 -18 0 -0.53 1.15
16 2 0 1.57 2.39
-2 -16 1 1.73 1.20
2 -18 1 0.39 1.21
16 2 1 0.26 2.16
-2 -16 2 -1.03 1.27
16 2 2 -0.91 1.96
-1 -17 -1 0.84 1.06
1 -18 -1 2.17 1.06
-1 -17 0 1.02 1.16
1 -18 0 1.44 1.02
-1 -17 1 2.36 1.21
1 -18 1 3.55 1.14
0 -18 -1 0.93 1.12
0 -18 0 1.13 1.21
-10 -9 0 1.42 1.25
-9 -10 0 0.47 1.16
9 -19 1 1.64 1.04
10 -19 1 2.25 1.38
-10 -9 1 1.17 1.30
-9 -10 1 0.94 1.18
9 -19 2 -0.28 0.95
19 -9 2 -0.69 2.08
19 -10 2 1.06 2.57
-10 -9 2 0.51 1.30
-9 -10 2 1.77 1.23
10 -19 2 1.03 1.10
10 -19 3 1.39 1.06
9 -19 3 1.94 0.87
9 -19 4 -0.70 0.94
10 -19 4 -0.56 1.09
11 8 -2 2.52 2.06
11 8 -1 3.80 1.81
-8 -11 -1 3.42 1.14
11 8 0 -0.22 1.80
-8 -11 0 -0.48 1.18
8 -19 1 3.16 0.83
-11 -8 1 4.12 1.37
11 8 1 2.48 1.79
-8 -11 1 1.74 1.21
8 -19 2 2.52 0.81
11 -19 2 2.74 1.39
19 -8 2 1.09 1.76
-11 -8 2 0.76 1.42
-8 -11 2 2.63 1.27
19 -8 3 3.34 1.85
11 -19 3 1.29 1.19
8 -19 3 0.30 0.86
8 -19 4 -1.04 0.92
11 -19 4 1.11 1.24
12 7 -2 4.95 2.12
12 7 -1 1.82 1.91
-7 -12 -1 2.42 1.11
-7 -12 0 -0.29 1.22
7 -19 0 0.35 0.74
7 -19 1 1.66 0.76
12 7 1 2.53 1.69
-7 -12 1 0.93 1.23
12 -19 2 4.19 2.04
19 -7 2 4.07 1.59
7 -19 2 3.46 0.75
-7 -12 2 3.71 1.28
7 -19 3 0.69 0.78
12 -19 3 0.91 1.60
19 -7 3 -0.22 1.77
13 6 -2 1.44 2.14
-6 -13 -2 0.67 1.07
13 6 -1 -0.59 2.02
-6 -13 -1 1.62 1.10
13 6 0 -0.73 1.88
-6 -13 0 0.50 1.18
-6 -13 1 1.20 1.27
13 6 1 3.50 1.86
-6 -13 2 1.20 1.37
13 -19 2 5.72 3.39
19 -6 2 1.78 1.44
19 -6 3 -1.67 1.68
13 -19 3 2.06 2.09
14 5 -1 0.06 2.17
-5 -14 -1 0.59 1.09
-5 -14 0 8.17 1.27
14 5 0 9.76 2.07
-5 -14 1 0.38 1.26
14 5 1 0.59 1.72
-5 -14 2 3.23 1.29
19 -5 2 -0.47 1.36
19 -5 3 1.60 1.66
4 -19 -2 1.76 0.97
15 4 -1 -2.07 2.36
-4 -15 -1 -1.03 1.17
-4 -15 0 0.64 1.17
15 4 0 -0.44 2.31
-4 -15 1 0.38 1.29
19 -4 1 0.11 1.20
15 4 1 -1.66 1.97
19 -4 2 1.84 1.40
19 -4 3 2.37 1.60
-3 -16 -1 0.65 1.18
3 -19 -1 -0.86 1.11
-3 -16 0 2.04 1.19
3 -19 0 2.56 1.22
16 3 0 2.25 2.26
-3 -16 1 0.72 1.16
3 -19 1 0.41 1.20
16 3 1 2.01 2.07
-2 -17 -1 0.76 1.21
2 -19 -1 -0.64 1.08
-2 -17 0 3.43 1.24
2 -19 0 4.84 1.15
17 2 1 1.46 2.21
1 -19 -1 -1.33 1.15
-1 -18 0 0.81 1.21
1 -19 0 0.81 1.11
-10 -10 0 -0.13 1.26
-10 -10 1 0.14 1.36
10 -20 1 0.10 1.24
10 -20 2 4.96 1.11
10 -20 3 -0.48 0.99
10 -20 4 0.11 1.04
-9 -11 0 1.55 1.27
11 -20 1 -0.34 2.13
9 -20 1 1.38 0.97
-11 -9 1 1.57 1.46
-9 -11 1 0.99 1.26
9 -20 2 2.85 0.87
11 -20 2 3.21 1.31
11 -20 3 -0.10 1.20
9 -20 3 0.97 0.88
12 8 -1 2.89 2.09
-8 -12 -1 5.69 1.30
12 8 0 1.90 1.84
-8 -12 0 1.09 1.25
8 -20 0 2.33 0.92
12 -20 1 13.00 5.23
-8 -12 1 3.93 1.29
12 -20 2 3.46 1.83
12 -20 3 2.71 1.36
13 7 -1 1.19 2.13
-7 -13 -1 2.96 1.20
13 7 0 -2.06 2.11
-7 -13 0 1.61 1.16
13 7 1 0.70 1.71
-7 -13 1 2.17 1.25
13 -20 2 6.64 3.30
20 -7 2 0.97 1.64
-6 -14 -1 1.80 1.17
14 6 0 1.42 2.20
-6 -14 0 -0.96 1.31
14 6 1 2.24 2.02
-6 -14 1 2.33 1.26
20 -6 2 -0.09 1.49
-5 -15 -1 1.15 1.23
15 5 0 0.67 2.25
-5 -15 0 3.13 1.24
-5 -15 1 0.44 1.26
20 -5 1 1.57 1.30
15 5 1 1.35 2.16
20 -5 2 -0.99 1.44
4 -20 -1 -1.01 1.11
-4 -16 0 9.83 1.40
4 -20 0 8.69 1.38
16 4 1 2.11 2.15
3 -20 -1 1.11 1.16
-3 -17 0 2.35 1.25
10 -21 0 3.58 1.77
-10 -11 0 1.06 1.44
11 -21 1 2.64 1.71
11 -21 2 1.97 1.25
-9 -12 0 0.05 1.35
12 -21 1 6.44 3.32
12 -21 2 4.68 1.69
-8 -13 -1 -0.05 1.29
-8 -13 0 -0.54 1.34
13 -21 1 480.08 137.45
-7 -14 0 -1.28 1.27
-6 -15 0 2.14 1.26
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 87694
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 0.3491(8) 0.1746(4) 0.6303(15) 0.091(4) Uani 1 2 d S T P
H1A H 0.3641 0.1298 0.5527 0.110 Uiso 1 1 d R U .
H1B H 0.2771 0.1385 0.6671 0.110 Uiso 1 2 d R U P
Mn2 Mn 0.3333 0.6667 0.8404(4) 0.0555(6) Uani 1 6 d S T P
Br2 Br 0.42525(4) 0.85050(8) 0.95080(17) 0.0793(4) Uani 1 2 d S T P
Br1 Br 0.16346(5) 0.08173(3) 0.25187(10) 0.0462(2) Uani 1 2 d S T P
Mn1 Mn 0.0000 0.0000 0.0021(3) 0.0387(4) Uani 1 6 d S T P
Br3 Br 0.3333 0.6667 0.4620(2) 0.0560(4) Uani 1 6 d S T P
N1 N 0.4146(6) 0.2073(3) 0.8091(12) 0.071(2) Uani 1 2 d S T P
H1D H 0.4815 0.2408 0.7697 0.086 Uiso 1 2 d R U P
C2 C 0.3980(7) 0.2804(7) 0.9301(15) 0.105(3) Uani 1 1 d . . .
H2A H 0.4413 0.2997 1.0468 0.126 Uiso 1 1 d R U .
H2B H 0.4156 0.3414 0.8526 0.126 Uiso 1 1 d R U .
H2C H 0.3264 0.2480 0.9698 0.126 Uiso 1 1 d R U .
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 0.060(6) 0.109(7) 0.089(8) -0.008(3) -0.016(6) 0.030(3)
Mn2 0.0566(8) 0.0566(8) 0.0533(12) 0.000 0.000 0.0283(4)
Br2 0.0805(5) 0.0601(6) 0.0905(8) -0.0131(6) -0.0065(3) 0.0301(3)
Br1 0.0377(4) 0.0587(4) 0.0351(3) -0.00013(19) -0.0003(4) 0.01886(18)
Mn1 0.0444(6) 0.0444(6) 0.0271(7) 0.000 0.000 0.0222(3)
Br3 0.0579(5) 0.0579(5) 0.0524(7) 0.000 0.000 0.0289(3)
N1 0.044(4) 0.083(4) 0.074(5) 0.0006(17) 0.001(3) 0.0218(19)
C2 0.084(5) 0.105(6) 0.123(7) -0.025(6) 0.013(6) 0.045(5)
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 110.2 . .
H1A C1 H1B 109.6 . .
Br2 Mn2 Br2 111.50(6) 3_565 .
Br2 Mn2 Br2 111.50(6) 3_565 2_665
Br2 Mn2 Br2 111.50(6) . 2_665
Br2 Mn2 Br3 107.36(6) 3_565 .
Br2 Mn2 Br3 107.36(6) . .
Br2 Mn2 Br3 107.36(6) 2_665 .
Mn1 Br1 Mn1 77.069(18) . 4
Br1 Mn1 Br1 85.33(5) 2 3
Br1 Mn1 Br1 85.33(5) 2 .
Br1 Mn1 Br1 85.33(5) 3 .
Br1 Mn1 Br1 94.713(13) 2 4_554
Br1 Mn1 Br1 94.713(13) 3 4_554
Br1 Mn1 Br1 179.95(7) . 4_554
Br1 Mn1 Br1 179.95(7) 2 5_554
Br1 Mn1 Br1 94.713(13) 3 5_554
Br1 Mn1 Br1 94.714(13) . 5_554
Br1 Mn1 Br1 85.25(5) 4_554 5_554
Br1 Mn1 Br1 94.713(13) 2 6_554
Br1 Mn1 Br1 179.95(7) 3 6_554
Br1 Mn1 Br1 94.713(13) . 6_554
Br1 Mn1 Br1 85.25(5) 4_554 6_554
Br1 Mn1 Br1 85.25(5) 5_554 6_554
C1 N1 C2 111.5(5) . .
C1 N1 C2 111.5(6) . 9
C2 N1 C2 110.5(9) . 9
C1 N1 H1D 108.1 . .
C2 N1 H1D 107.5 . .
C2 N1 H1D 107.5 9 .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.3 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.6 . .
H2A C2 H2C 109.5 . .
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 1.472(11) .
C1 H1A 0.9583 .
C1 H1B 0.9643 .
Mn2 Br2 2.4906(12) 3_565
Mn2 Br2 2.4907(12) .
Mn2 Br2 2.4907(12) 2_665
Mn2 Br3 2.548(3) .
Br1 Mn1 2.7012(14) .
Br1 Mn1 2.7032(13) 4
Mn1 Br1 2.7012(14) 2
Mn1 Br1 2.7012(14) 3
Mn1 Br1 2.7033(13) 4_554
Mn1 Br1 2.7033(13) 5_554
Mn1 Br1 2.7033(13) 6_554
N1 C2 1.479(8) .
N1 C2 1.479(8) 9
N1 H1D 0.9048 .
C2 H2A 0.9652 .
C2 H2B 0.9651 .
C2 H2C 0.9651 .