#------------------------------------------------------------------------------
#$Date: 2019-11-02 05:57:34 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/75/4127504.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_4127504
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         '3(Cd0.33 Cl), 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           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                   15.2801(3)
_cell_length_b                   15.2801(3)
_cell_length_c                   6.7272(2)
_cell_measurement_reflns_used    6302
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      31.8140
_cell_measurement_theta_min      3.0740
_cell_volume                     1360.25(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      373(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7618
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.466
_diffrn_reflns_theta_min         2.666
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.585
_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    1.830
_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         1.805
_refine_diff_density_min         -3.137
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       0.122(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1457
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.1390
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1288P)²+42.7346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4192
_refine_ls_wR_factor_ref         0.4201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1306
_reflns_number_total             1457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b13109_si_005.cif
_cod_data_source_block           (Me)2NEtF_T373K
_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        1360.25(7)
_cod_database_code               4127504
_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'
'-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
Cd1 Cd 0.3333 0.6667 0.6776(8) 0.0699(15) Uani 0.500(0) 3 d S T P
Cl2 Cl 0.3333 0.6667 0.302(3) 0.076(6) Uani 0.5 3 d S T P
Cd2 Cd 0.0000 1.0000 1.0000 0.0527(11) Uani 1 6 d S T P
Cl1 Cl 0.0618(4) 0.9074(4) 0.7500 0.0519(14) Uani 1 2 d S T P
Cl3 Cl 0.3154(8) 0.5042(7) 0.7500 0.099(3) Uani 1 2 d S T P
F1 F 0.0946(18) 0.6997(19) 0.2500 0.107(7) Uani 1 2 d DS T P
N1 N 0.2968(18) 0.8609(16) 0.2500 0.111(13) Uani 1 2 d DS T P
H1A H 0.2826 0.7976 0.2215 0.133 Uiso 0.5 1 d R U P
C4 C 0.119(2) 0.791(2) 0.192(9) 0.12(3) Uani 0.5 1 d D U P
H4A H 0.0648 0.8064 0.1900 0.147 Uiso 0.5 1 d R U P
H4B H 0.1448 0.7965 0.0604 0.147 Uiso 0.5 1 d R U P
C1 C 0.378(3) 0.908(4) 0.405(6) 0.105(19) Uani 0.5 1 d D U P
H1B H 0.3536 0.8666 0.5219 0.158 Uiso 0.5 1 d R U P
H1C H 0.4387 0.9106 0.3599 0.158 Uiso 0.5 1 d R U P
H1D H 0.3915 0.9750 0.4356 0.158 Uiso 0.5 1 d R U P
C3 C 0.204(3) 0.856(3) 0.337(7) 0.12(2) Uani 0.5 1 d D U P
H3A H 0.2143 0.9230 0.3364 0.148 Uiso 0.5 1 d R U P
H3B H 0.1865 0.8290 0.4696 0.148 Uiso 0.5 1 d R U P
C2 C 0.329(4) 0.937(6) 0.084(8) 0.21(5) Uani 0.5 1 d D U P
H2A H 0.3894 0.9382 0.0379 0.317 Uiso 0.5 1 d R U P
H2B H 0.2789 0.9105 -0.0185 0.317 Uiso 0.5 1 d R U P
H2C H 0.3450 1.0045 0.1166 0.317 Uiso 0.5 1 d R U P
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
Cd1 Cd1 Cl3 78.33(13) 10_557 .
Cd1 Cd1 Cl3 78.33(13) 10_557 3_565
Cl3 Cd1 Cl3 116.02(9) . 3_565
Cd1 Cd1 Cl3 78.33(14) 10_557 2_665
Cl3 Cd1 Cl3 116.02(9) . 2_665
Cl3 Cd1 Cl3 116.02(9) 3_565 2_665
Cd1 Cd1 Cl2 180.0 10_557 .
Cl3 Cd1 Cl2 101.67(13) . .
Cl3 Cd1 Cl2 101.67(13) 3_565 .
Cl3 Cd1 Cl2 101.67(14) 2_665 .
Cl2 Cl2 Cd1 180.0 10_556 .
Cl1 Cd2 Cl1 95.80(10) . 9_667
Cl1 Cd2 Cl1 84.20(10) . 3_465
Cl1 Cd2 Cl1 180.0 9_667 3_465
Cl1 Cd2 Cl1 180.0 . 7_577
Cl1 Cd2 Cl1 84.20(10) 9_667 7_577
Cl1 Cd2 Cl1 95.80(10) 3_465 7_577
Cl1 Cd2 Cl1 95.80(10) . 8_457
Cl1 Cd2 Cl1 84.20(10) 9_667 8_457
Cl1 Cd2 Cl1 95.80(10) 3_465 8_457
Cl1 Cd2 Cl1 84.20(10) 7_577 8_457
Cl1 Cd2 Cl1 84.20(10) . 2_675
Cl1 Cd2 Cl1 95.80(10) 9_667 2_675
Cl1 Cd2 Cl1 84.20(10) 3_465 2_675
Cl1 Cd2 Cl1 95.80(10) 7_577 2_675
Cl1 Cd2 Cl1 180.0 8_457 2_675
Cl1 Cd2 Cd2 50.73(7) . 4_574
Cl1 Cd2 Cd2 129.27(7) 9_667 4_574
Cl1 Cd2 Cd2 50.73(7) 3_465 4_574
Cl1 Cd2 Cd2 129.27(7) 7_577 4_574
Cl1 Cd2 Cd2 129.27(7) 8_457 4_574
Cl1 Cd2 Cd2 50.73(7) 2_675 4_574
Cl1 Cd2 Cd2 129.27(7) . 4_575
Cl1 Cd2 Cd2 50.73(7) 9_667 4_575
Cl1 Cd2 Cd2 129.27(7) 3_465 4_575
Cl1 Cd2 Cd2 50.73(7) 7_577 4_575
Cl1 Cd2 Cd2 50.73(7) 8_457 4_575
Cl1 Cd2 Cd2 129.27(7) 2_675 4_575
Cd2 Cd2 Cd2 180.0 4_574 4_575
Cd2 Cl1 Cd2 78.54(14) . 4_574
Cd1 Cl3 Cd1 23.3(3) 10_557 .
C4 F1 C4 34(5) 10_556 .
C3 N1 C3 46(4) . 10_556
C3 N1 C1 106.6(17) . .
C3 N1 C1 146(3) 10_556 .
C3 N1 C1 146(3) . 10_556
C3 N1 C1 106.6(17) 10_556 10_556
C1 N1 C1 88(4) . 10_556
C3 N1 C2 72(3) . 10_556
C3 N1 C2 105.7(18) 10_556 10_556
C1 N1 C2 40(3) . 10_556
C1 N1 C2 105.7(17) 10_556 10_556
C3 N1 C2 105.7(18) . .
C3 N1 C2 72(3) 10_556 .
C1 N1 C2 105.7(17) . .
C1 N1 C2 40(3) 10_556 .
C2 N1 C2 96(7) 10_556 .
C4 C4 C3 100(4) 10_556 10_556
C4 C4 F1 73(3) 10_556 .
C3 C4 F1 122(3) 10_556 .
C4 C4 C3 50(2) 10_556 .
C3 C4 C3 49(4) 10_556 .
F1 C4 C3 101(3) . .
C2 C1 N1 70(2) 10_556 .
C3 C3 C4 80(4) 10_556 10_556
C3 C3 N1 66.9(18) 10_556 .
C4 C3 N1 126(4) 10_556 .
C3 C3 C4 50(2) 10_556 .
C4 C3 C4 30(5) 10_556 .
N1 C3 C4 105.4(17) . .
C3 C3 C2 107(3) 10_556 10_556
C4 C3 C2 170(7) 10_556 10_556
N1 C3 C2 54.3(14) . 10_556
C4 C3 C2 157(3) . 10_556
C1 C2 N1 69(2) 10_556 .
C1 C2 C3 115(5) 10_556 10_556
N1 C2 C3 53.8(17) . 10_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cd1 0.974(11) 10_557
Cd1 Cl3 2.407(8) .
Cd1 Cl3 2.407(8) 3_565
Cd1 Cl3 2.407(8) 2_665
Cd1 Cl2 2.53(2) .
Cl2 Cl2 0.70(4) 10_556
Cd2 Cl1 2.657(4) .
Cd2 Cl1 2.657(4) 9_667
Cd2 Cl1 2.657(4) 3_465
Cd2 Cl1 2.657(4) 7_577
Cd2 Cl1 2.657(4) 8_457
Cd2 Cl1 2.657(4) 2_675
Cd2 Cd2 3.36360(10) 4_574
Cd2 Cd2 3.36360(11) 4_575
Cl1 Cd2 2.657(4) 4_574
Cl3 Cd1 2.407(8) 10_557
F1 C4 1.32(2) 10_556
F1 C4 1.32(2) .
N1 C3 1.496(19) .
N1 C3 1.496(19) 10_556
N1 C1 1.499(19) .
N1 C1 1.499(19) 10_556
N1 C2 1.506(19) 10_556
N1 C2 1.506(19) .
C4 C4 0.77(12) 10_556
C4 C3 1.19(4) 10_556
C4 C3 1.53(2) .
C1 C2 1.04(8) 10_556
C3 C3 1.17(9) 10_556
C3 C4 1.19(4) 10_556
C3 C2 1.76(6) 10_556
C2 C1 1.04(8) 10_556
C2 C3 1.76(6) 10_556
