Fluoridation Achieved Antiperovskite Molecular Ferroelectric in [(CH<sub>3</sub>)<sub>2</sub>(F-CH<sub>2</sub>CH<sub>2</sub>)NH]<sub>3</sub>(CdCl<sub>3</sub>)(CdCl<sub>4</sub>).
Wang, Zhong-Xia; Zhang, Yi; Tang, Yuan-Yuan; Li, Peng-Fei; Xiong, Ren-Gen; Journal of the American Chemical Society 141 (2019) 4372–4378; doi:10.1021/jacs.8b13109

data_4127504
_publ_section_title
;
 Fluoridation Achieved Antiperovskite Molecular Ferroelectric in
 [(CH<sub>3</sub>)<sub>2</sub>(F-CH<sub>2</sub>CH<sub>2</sub>)NH]<sub>3</sub>(CdCl<sub>3</sub>)(CdCl<sub>4</sub>).
;
_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       \w
_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+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.146
_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/[\s^2^(Fo^2^)+(0.1288P)^2^+42.7346P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              94946
_shelx_hkl_checksum              25308