#------------------------------------------------------------------------------
#$Date: 2019-11-02 05:57:22 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/75/4127503.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_4127503
loop_
_publ_author_name
'Wang, Zhong-Xia'
'Zhang, Yi'
'Tang, Yuan-Yuan'
'Li, Peng-Fei'
'Xiong, Ren-Gen'
_publ_section_title
;
 Fluoridation Achieved Antiperovskite Molecular Ferroelectric in
 [(CH₃)₂(F-CH₂CH₂)NH]₃(CdCl₃)(CdCl₄).
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4372
_journal_page_last               4378
_journal_paper_doi               10.1021/jacs.8b13109
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'Cd Cl3, 3(C4 H11 F N), Cd Cl4'
_chemical_formula_sum            'C12 H33 Cd2 Cl7 F3 N3'
_chemical_formula_weight         749.38
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                   15.0760(4)
_cell_length_b                   15.0760(4)
_cell_length_c                   6.6648(2)
_cell_measurement_reflns_used    3755
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.9980
_cell_measurement_theta_min      2.7050
_cell_volume                     1311.87(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6750
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.468
_diffrn_reflns_theta_min         2.702
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2341
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0266
_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)+(0.0171P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0470
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                2099
_reflns_number_total             2341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b13109_si_003.cif
_cod_data_source_block           (Me)2NEtF_T173K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1311.87(8)
_cod_database_code               4127503
_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'
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 0.6617(5) 0.0864(5) 0.2989(8) 0.0607(19) Uani 1 1 d . . .
H1A H 0.6028 0.0906 0.2586 0.091 Uiso 1 1 d R U .
H1B H 0.7146 0.1188 0.1998 0.091 Uiso 1 1 d R U .
H1C H 0.6432 0.0157 0.3117 0.091 Uiso 1 1 d R U .
C2 C 0.6153(4) 0.0929(4) 0.6459(9) 0.0480(14) Uani 1 1 d . . .
H2A H 0.6389 0.1262 0.7734 0.072 Uiso 1 1 d R U .
H2B H 0.5591 0.1007 0.6007 0.072 Uiso 1 1 d R U .
H2C H 0.5931 0.0214 0.6596 0.072 Uiso 1 1 d R U .
C4 C 0.8847(4) 0.2020(4) 0.4484(10) 0.0442(12) Uani 1 1 d . . .
H4A H 0.8708 0.1807 0.3107 0.053 Uiso 1 1 d R U .
H4B H 0.9406 0.1937 0.4935 0.053 Uiso 1 1 d R U .
Cl1 Cl 0.81097(8) 0.30955(9) -0.01302(17) 0.0335(2) Uani 1 1 d . . .
Cd1 Cd 0.6667 0.3333 0.06540(8) 0.02360(12) Uani 1 3 d S T P
Cl2 Cl 0.6667 0.3333 0.4496(3) 0.0223(3) Uani 1 3 d S T P
Cd2 Cd 0.0000 1.0000 0.67925(8) 0.01769(10) Uani 1 3 d S T P
Cl3 Cl 0.05654(6) 0.90149(6) 0.42863(16) 0.01964(17) Uani 1 1 d . . .
N1 N 0.6992(3) 0.1392(3) 0.4951(5) 0.0317(10) Uani 1 1 d . . .
H1D H 0.7175 0.2108 0.4771 0.038 Uiso 1 1 d R U .
C3 C 0.7916(3) 0.1383(4) 0.5715(8) 0.0350(10) Uani 1 1 d . . .
H3A H 0.7781 0.0682 0.5731 0.042 Uiso 1 1 d R U .
H3B H 0.8046 0.1633 0.7085 0.042 Uiso 1 1 d R U .
F1 F 0.9108(2) 0.3048(2) 0.4648(5) 0.0449(7) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
F1 C4 C3 108.9(4) . .
Cl1 Cd1 Cl1 115.51(2) . 3_665
Cl1 Cd1 Cl1 115.51(2) . 2_655
Cl1 Cd1 Cl1 115.51(2) 3_665 2_655
Cl1 Cd1 Cl2 102.41(3) . .
Cl1 Cd1 Cl2 102.41(3) 3_665 .
Cl1 Cd1 Cl2 102.41(3) 2_655 .
Cl3 Cd2 Cl3 84.53(3) 6_665 4_575
Cl3 Cd2 Cl3 84.53(3) 6_665 5_455
Cl3 Cd2 Cl3 84.53(3) 4_575 5_455
Cl3 Cd2 Cl3 179.86(4) 6_665 3_465
Cl3 Cd2 Cl3 95.572(16) 4_575 3_465
Cl3 Cd2 Cl3 95.572(16) 5_455 3_465
Cl3 Cd2 Cl3 95.572(16) 6_665 2_675
Cl3 Cd2 Cl3 95.572(16) 4_575 2_675
Cl3 Cd2 Cl3 179.86(4) 5_455 2_675
Cl3 Cd2 Cl3 84.33(3) 3_465 2_675
Cl3 Cd2 Cl3 95.572(16) 6_665 .
Cl3 Cd2 Cl3 179.86(4) 4_575 .
Cl3 Cd2 Cl3 95.573(16) 5_455 .
Cl3 Cd2 Cl3 84.33(3) 3_465 .
Cl3 Cd2 Cl3 84.33(3) 2_675 .
Cl3 Cd2 Cd2 50.95(2) 6_665 4_575
Cl3 Cd2 Cd2 50.95(2) 4_575 4_575
Cl3 Cd2 Cd2 50.95(2) 5_455 4_575
Cl3 Cd2 Cd2 129.19(2) 3_465 4_575
Cl3 Cd2 Cd2 129.19(2) 2_675 4_575
Cl3 Cd2 Cd2 129.19(2) . 4_575
Cl3 Cd2 Cd2 129.05(2) 6_665 4_574
Cl3 Cd2 Cd2 129.05(2) 4_575 4_574
Cl3 Cd2 Cd2 129.05(2) 5_455 4_574
Cl3 Cd2 Cd2 50.81(2) 3_465 4_574
Cl3 Cd2 Cd2 50.81(2) 2_675 4_574
Cl3 Cd2 Cd2 50.81(2) . 4_574
Cd2 Cd2 Cd2 180.0 4_575 4_574
Cd2 Cl3 Cd2 78.24(2) 4_574 .
C1 N1 C2 109.6(4) . .
C1 N1 C3 113.7(4) . .
C2 N1 C3 110.2(4) . .
C4 C3 N1 112.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.488(6) .
C2 N1 1.488(6) .
C4 F1 1.399(6) .
C4 C3 1.489(8) .
Cl1 Cd1 2.4321(10) .
Cd1 Cl1 2.4321(10) 3_665
Cd1 Cl1 2.4321(10) 2_655
Cd1 Cl2 2.5606(19) .
Cd2 Cl3 2.6383(10) 6_665
Cd2 Cl3 2.6383(10) 4_575
Cd2 Cl3 2.6383(10) 5_455
Cd2 Cl3 2.6435(10) 3_465
Cd2 Cl3 2.6435(10) 2_675
Cd2 Cl3 2.6435(10) .
Cd2 Cd2 3.33239(10) 4_575
Cd2 Cd2 3.33241(10) 4_574
Cl3 Cd2 2.6383(10) 4_574
N1 C3 1.490(6) .
