#------------------------------------------------------------------------------
#$Date: 2019-11-02 05:57:59 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/75/4127506.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_4127506
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, C4 H12 N'
_chemical_formula_sum            'C4 H12 Cd Cl3 N'
_chemical_formula_weight         292.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 118.749(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7388(3)
_cell_length_b                   15.1099(7)
_cell_length_c                   10.4269(7)
_cell_measurement_reflns_used    3658
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.4620
_cell_measurement_theta_min      2.5980
_cell_volume                     930.82(9)
_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      93(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.815
_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  0.0325
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7890
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.489
_diffrn_reflns_theta_min         2.604
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.476
_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    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.583
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0683
_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)+56.7716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1925
_reflns_number_total             2517
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b13109_si_002.cif
_cod_data_source_block           (Me)2NEt_93K
_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_database_code               4127506
_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 1.0000 1.0000 0.5000 0.01261(13) Uani 1 2 d S . P
Cd2 Cd 0.5000 1.0000 0.5000 0.01259(13) Uani 1 2 d S . P
Cl1 Cl 0.6527(3) 1.10206(11) 0.35829(16) 0.0167(3) Uani 1 1 d . . .
Cl2 Cl 0.9175(2) 1.02521(10) 0.72313(16) 0.0138(3) Uani 1 1 d . . .
Cl3 Cl 0.6956(3) 0.87346(11) 0.43604(17) 0.0166(3) Uani 1 1 d . . .
N1 N 0.8876(12) 0.1590(5) 0.1042(8) 0.0304(19) Uani 1 1 d . . .
H1D H 0.8977 0.1122 0.1604 0.036 Uiso 1 1 d R U .
C1 C 1.0758(15) 0.1534(6) 0.0722(10) 0.036(2) Uani 1 1 d . . .
H1A H 1.2167 0.1613 0.1605 0.054 Uiso 1 1 d R U .
H1B H 1.0742 0.0965 0.0309 0.054 Uiso 1 1 d R U .
H1C H 1.0595 0.1989 0.0035 0.054 Uiso 1 1 d R U .
C2 C 0.8990(18) 0.2390(6) 0.1864(9) 0.042(2) Uani 1 1 d . . .
H2A H 1.0372 0.2389 0.2778 0.063 Uiso 1 1 d R U .
H2B H 0.8953 0.2900 0.1305 0.063 Uiso 1 1 d R U .
H2C H 0.7724 0.2407 0.2047 0.063 Uiso 1 1 d R U .
C4 C 0.475(2) 0.1354(15) -0.0347(12) 0.100(7) Uani 1 1 d . . .
H4A H 0.3472 0.1269 -0.1301 0.149 Uiso 1 1 d R U .
H4B H 0.4882 0.0855 0.0261 0.149 Uiso 1 1 d R U .
H4C H 0.4528 0.1882 0.0082 0.149 Uiso 1 1 d R U .
C3 C 0.6776(17) 0.1452(7) -0.0449(12) 0.046(3) Uani 1 1 d . . .
H3A H 0.6978 0.0927 -0.0893 0.055 Uiso 1 1 d R U .
H3B H 0.6628 0.1945 -0.1070 0.055 Uiso 1 1 d R U .
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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 '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
Cl1 Cd1 Cl1 180.0 . 3_776
Cl1 Cd1 Cl3 84.73(5) . .
Cl1 Cd1 Cl3 95.27(5) 3_776 .
Cl1 Cd1 Cl3 95.27(5) . 3_776
Cl1 Cd1 Cl3 84.73(5) 3_776 3_776
Cl3 Cd1 Cl3 180.00(5) . 3_776
Cl1 Cd1 Cl2 95.60(5) . 3_776
Cl1 Cd1 Cl2 84.40(5) 3_776 3_776
Cl3 Cd1 Cl2 97.97(5) . 3_776
Cl3 Cd1 Cl2 82.03(5) 3_776 3_776
Cl1 Cd1 Cl2 84.40(5) . .
Cl1 Cd1 Cl2 95.60(5) 3_776 .
Cl3 Cd1 Cl2 82.03(5) . .
Cl3 Cd1 Cl2 97.97(5) 3_776 .
Cl2 Cd1 Cl2 180.000(16) 3_776 .
Cl1 Cd1 Cd2 51.02(4) . .
Cl1 Cd1 Cd2 128.98(4) 3_776 .
Cl3 Cd1 Cd2 49.12(4) . .
Cl3 Cd1 Cd2 130.88(4) 3_776 .
Cl2 Cd1 Cd2 128.91(3) 3_776 .
Cl2 Cd1 Cd2 51.09(3) . .
Cl1 Cd1 Cd2 128.98(4) . 1_655
Cl1 Cd1 Cd2 51.02(4) 3_776 1_655
Cl3 Cd1 Cd2 130.88(4) . 1_655
Cl3 Cd1 Cd2 49.12(4) 3_776 1_655
Cl2 Cd1 Cd2 51.09(3) 3_776 1_655
Cl2 Cd1 Cd2 128.91(3) . 1_655
Cd2 Cd1 Cd2 180.0 . 1_655
Cl3 Cd2 Cl3 180.0 . 3_676
Cl3 Cd2 Cl1 95.50(5) . 3_676
Cl3 Cd2 Cl1 84.50(5) 3_676 3_676
Cl3 Cd2 Cl1 84.50(5) . .
Cl3 Cd2 Cl1 95.50(5) 3_676 .
Cl1 Cd2 Cl1 180.0 3_676 .
Cl3 Cd2 Cl2 82.90(5) . .
Cl3 Cd2 Cl2 97.10(5) 3_676 .
Cl1 Cd2 Cl2 97.19(5) 3_676 .
Cl1 Cd2 Cl2 82.81(5) . .
Cl3 Cd2 Cl2 97.10(5) . 3_676
Cl3 Cd2 Cl2 82.90(5) 3_676 3_676
Cl1 Cd2 Cl2 82.81(5) 3_676 3_676
Cl1 Cd2 Cl2 97.19(5) . 3_676
Cl2 Cd2 Cl2 180.0 . 3_676
Cl3 Cd2 Cd1 50.66(4) . .
Cl3 Cd2 Cd1 129.34(4) 3_676 .
Cl1 Cd2 Cd1 130.82(3) 3_676 .
Cl1 Cd2 Cd1 49.18(3) . .
Cl2 Cd2 Cd1 50.77(4) . .
Cl2 Cd2 Cd1 129.23(4) 3_676 .
Cl3 Cd2 Cd1 129.34(4) . 1_455
Cl3 Cd2 Cd1 50.66(4) 3_676 1_455
Cl1 Cd2 Cd1 49.18(3) 3_676 1_455
Cl1 Cd2 Cd1 130.82(3) . 1_455
Cl2 Cd2 Cd1 129.23(4) . 1_455
Cl2 Cd2 Cd1 50.77(4) 3_676 1_455
Cd1 Cd2 Cd1 180.0 . 1_455
Cd1 Cl1 Cd2 79.80(4) . .
Cd1 Cl2 Cd2 78.14(4) . .
Cd2 Cl3 Cd1 80.22(5) . .
C1 N1 C2 112.1(7) . .
C1 N1 C3 103.9(8) . .
C2 N1 C3 118.1(7) . .
C1 N1 H1D 107.5 . .
C2 N1 H1D 107.5 . .
C3 N1 H1D 107.3 . .
N1 C1 H1A 109.9 . .
N1 C1 H1B 109.3 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.2 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.2 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.7 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C3 C4 H4A 110.3 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 108.3 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C4 C3 N1 112.8(10) . .
C4 C3 H3A 108.2 . .
N1 C3 H3A 109.0 . .
C4 C3 H3B 109.7 . .
N1 C3 H3B 108.9 . .
H3A C3 H3B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl1 2.5907(15) .
Cd1 Cl1 2.5907(15) 3_776
Cd1 Cl3 2.6444(16) .
Cd1 Cl3 2.6444(16) 3_776
Cd1 Cl2 2.6668(17) 3_776
Cd1 Cl2 2.6668(17) .
Cd1 Cd2 3.36940(16) .
Cd1 Cd2 3.36940(14) 1_655
Cd2 Cl3 2.5852(17) .
Cd2 Cl3 2.5852(17) 3_676
Cd2 Cl1 2.6614(18) 3_676
Cd2 Cl1 2.6614(18) .
Cd2 Cl2 2.6789(14) .
Cd2 Cl2 2.6789(14) 3_676
Cd2 Cd1 3.36940(15) 1_455
N1 C1 1.461(13) .
N1 C2 1.462(11) .
N1 C3 1.532(11) .
N1 H1D 0.9001 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9599 .
C2 H2A 0.9600 .
C2 H2B 0.9601 .
C2 H2C 0.9599 .
C4 C3 1.43(2) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9599 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
