#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:46:44 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242534 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132590.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_4132590
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                   14.6822(5)
_cell_length_b                   14.6822(5)
_cell_length_c                   6.6323(3)
_cell_measurement_reflns_used    5153
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      1.7529
_cell_volume                     1238.16(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6278
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.188
_diffrn_reflns_theta_min         2.775
_exptl_absorpt_coefficient_mu    12.312
_exptl_absorpt_correction_T_max  0.067
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    2.279
_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         1.298
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.204
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1171
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0385
_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/[σ²(Fo²)+(0.0333P)²+2.8325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.905
_reflns_number_gt                1067
_reflns_number_total             1171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b05037_si_002.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        1238.16(10)
_cod_database_code               4132590
_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.
;
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 0.3482(8) 0.1741(4) 0.6275(15) 0.016(2) Uani 1 2 d S T P
H1A H 0.3632 0.1298 0.5499 0.03(3) Uiso 1 1 d R . .
H1B H 0.2762 0.1381 0.6643 0.02(4) Uiso 1 2 d R . P
Mn2 Mn 0.3333 0.6667 0.8499(4) 0.0107(6) Uani 1 6 d S T P
Br2 Br 0.42712(4) 0.85424(8) 0.9636(2) 0.0144(2) Uani 1 2 d S T P
Br1 Br 0.16637(7) 0.08319(4) 0.24846(12) 0.0088(2) Uani 1 2 d S T P
Mn1 Mn 0.0000 0.0000 -0.0015(4) 0.0080(5) Uani 1 6 d S T P
Br3 Br 0.3333 0.6667 0.4673(3) 0.0107(3) Uani 1 6 d S T P
N1 N 0.4151(7) 0.2075(3) 0.8084(14) 0.0139(19) Uani 1 2 d S T P
H1D H 0.4820 0.2410 0.7690 0.09(8) Uiso 1 2 d R . P
C2 C 0.3990(6) 0.2837(6) 0.9305(11) 0.0151(17) Uani 1 1 d . . .
H2A H 0.4423 0.3029 1.0471 0.04(3) Uiso 1 1 d R . .
H2B H 0.4166 0.3446 0.8529 0.04(3) Uiso 1 1 d R . .
H2C H 0.3274 0.2513 0.9702 0.02(2) Uiso 1 1 d R . .
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 109.3 . .
N1 C1 H1B 110.4 . .
H1A C1 H1B 109.7 . .
Br2 Mn2 Br2 111.33(7) 3_565 .
Br2 Mn2 Br2 111.33(7) 3_565 2_665
Br2 Mn2 Br2 111.32(7) . 2_665
Br2 Mn2 Br3 107.55(7) 3_565 .
Br2 Mn2 Br3 107.55(7) . .
Br2 Mn2 Br3 107.55(7) 2_665 .
Mn1 Br1 Mn1 76.18(2) . 4
Br1 Mn1 Br1 85.95(8) . 3
Br1 Mn1 Br1 85.95(8) . 2
Br1 Mn1 Br1 85.95(8) 3 2
Br1 Mn1 Br1 179.98(10) . 4_554
Br1 Mn1 Br1 94.059(18) 3 4_554
Br1 Mn1 Br1 94.061(18) 2 4_554
Br1 Mn1 Br1 94.060(18) . 6_554
Br1 Mn1 Br1 179.98(10) 3 6_554
Br1 Mn1 Br1 94.061(18) 2 6_554
Br1 Mn1 Br1 85.93(8) 4_554 6_554
Br1 Mn1 Br1 94.060(18) . 5_554
Br1 Mn1 Br1 94.061(18) 3 5_554
Br1 Mn1 Br1 179.98(10) 2 5_554
Br1 Mn1 Br1 85.93(8) 4_554 5_554
Br1 Mn1 Br1 85.93(8) 6_554 5_554
C1 N1 C2 111.3(5) . .
C1 N1 C2 111.3(5) . 9
C2 N1 C2 111.9(8) . 9
C1 N1 H1D 108.3 . .
C2 N1 H1D 106.9 . .
C2 N1 H1D 106.9 9 .
N1 C2 H2A 109.4 . .
N1 C2 H2B 110.0 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.0 . .
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 1.470(13) .
C1 H1A 0.9373 .
C1 H1B 0.9483 .
Mn2 Br2 2.5013(14) 3_565
Mn2 Br2 2.5014(14) .
Mn2 Br2 2.5014(14) 2_665
Mn2 Br3 2.538(4) .
Br1 Mn1 2.687(2) .
Br1 Mn1 2.688(2) 4
Mn1 Br1 2.687(2) 3
Mn1 Br1 2.688(2) 2
Mn1 Br1 2.688(2) 4_554
Mn1 Br1 2.688(2) 6_554
Mn1 Br1 2.688(2) 5_554
N1 C2 1.492(9) .
N1 C2 1.492(9) 9
N1 H1D 0.8898 .
C2 H2A 0.9502 .
C2 H2B 0.9494 .
C2 H2C 0.9490 .
