#------------------------------------------------------------------------------
#$Date: 2021-06-17 04:21:38 +0300 (Thu, 17 Jun 2021) $
#$Revision: 266508 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563534.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_1563534
loop_
_publ_author_name
'Ai, Yong'
'Sun, Rong'
'Zeng, Yu-Ling'
'Liu, Jun-Chao'
'Tang, Yuan-Yuan'
'Wang, Bing-Wu'
'Wang, Zheming'
'Gao, Song'
'Xiong, Ren-Gen'
_publ_section_title
;
 Coexistence of Magnetic and Electric Orderings in a Divalent Cr2+-Based
 Multiaxial Molecular Ferroelectric
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01871J
_journal_year                    2021
_chemical_formula_moiety         'C4 H11 Cl4 Cr N'
_chemical_formula_sum            'C4 H11 Cl4 Cr N'
_chemical_formula_weight         266.96
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-09 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.4058(10)
_cell_length_b                   9.4058(10)
_cell_length_c                   6.6531(8)
_cell_measurement_reflns_used    481
_cell_measurement_temperature    415(2)
_cell_measurement_theta_max      25.7960
_cell_measurement_theta_min      3.9380
_cell_volume                     509.74(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      415(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1534
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        24.880
_diffrn_reflns_theta_max         24.880
_diffrn_reflns_theta_min         2.500
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.105
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       Prism
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         323
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1901
_refine_ls_R_factor_gt           0.1247
_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)+(0.1432P)²+3.8377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3090
_refine_ls_wR_factor_ref         0.3474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                191
_reflns_number_total             323
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01871j2.cif
_cod_data_source_block           P63m
_cod_original_cell_volume        509.74(12)
_cod_database_code               1563534
_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.
;
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.716
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.0000 0.0000 0.0000 0.093(2) Uani 1 6 d S T P . .
Cl1 Cl -0.1191(9) 0.1185(9) 0.2500 0.148(3) Uani 1 2 d S T P . .
N1 N -0.366(7) 0.308(8) -0.290(5) 0.079(19) Uiso 0.1667 1 d D . P A -1
Cl2 Cl -0.283(16) 0.456(10) 0.070(7) 0.49(7) Uiso 0.1667 1 d D . P A -1
C1 C -0.424(12) 0.287(12) -0.075(8) 0.20(2) Uiso 0.1667 1 d D . P A -1
H1A H -0.4347 0.1866 -0.0208 0.237 Uiso 0.1667 1 calc R U P A -1
H1B H -0.5306 0.2792 -0.0704 0.237 Uiso 0.1667 1 calc R U P A -1
C2 C -0.422(11) 0.142(9) -0.381(12) 0.20(2) Uiso 0.1667 1 d D . P A -1
H2A H -0.3764 0.0870 -0.3062 0.296 Uiso 0.1667 1 calc R U P A -1
H2B H -0.5393 0.0788 -0.3771 0.296 Uiso 0.1667 1 calc R U P A -1
H2C H -0.3850 0.1555 -0.5179 0.296 Uiso 0.1667 1 calc R U P A -1
C3 C -0.181(7) 0.408(8) -0.294(14) 0.20(2) Uiso 0.1667 1 d D . P A -1
H3A H -0.1458 0.5137 -0.2361 0.296 Uiso 0.1667 1 calc R U P A -1
H3B H -0.1365 0.3523 -0.2191 0.296 Uiso 0.1667 1 calc R U P A -1
H3C H -0.1440 0.4211 -0.4311 0.296 Uiso 0.1667 1 calc R U P A -1
C4 C -0.436(12) 0.395(11) -0.406(18) 0.20(2) Uiso 0.1667 1 d D . P A -1
H4A H -0.4001 0.5013 -0.3475 0.296 Uiso 0.1667 1 calc R U P A -1
H4B H -0.3995 0.4088 -0.5432 0.296 Uiso 0.1667 1 calc R U P A -1
H4C H -0.5538 0.3320 -0.4024 0.296 Uiso 0.1667 1 calc R U P A -1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
_geom_angle_publ_flag
Cl1 Cr1 Cl1 180.0(4) 9 3 ?
Cl1 Cr1 Cl1 82.12(16) 9 7 ?
Cl1 Cr1 Cl1 97.88(16) 3 7 ?
Cl1 Cr1 Cl1 97.88(16) 9 2 ?
Cl1 Cr1 Cl1 82.12(16) 3 2 ?
Cl1 Cr1 Cl1 97.88(16) 7 2 ?
Cl1 Cr1 Cl1 82.12(16) 9 8 ?
Cl1 Cr1 Cl1 97.88(16) 3 8 ?
Cl1 Cr1 Cl1 82.12(16) 7 8 ?
Cl1 Cr1 Cl1 180.0(4) 2 8 ?
Cl1 Cr1 Cl1 97.88(16) 9 . ?
Cl1 Cr1 Cl1 82.12(16) 3 . ?
Cl1 Cr1 Cl1 180.0 7 . ?
Cl1 Cr1 Cl1 82.12(16) 2 . ?
Cl1 Cr1 Cl1 97.88(16) 8 . ?
Cr1 Cl1 Cr1 81.3(2) 4 . ?
C2 N1 C4 109.7(8) . . ?
C2 N1 C3 109.6(8) . . ?
C4 N1 C3 109.6(8) . . ?
C2 N1 C1 109.3(8) . . ?
C4 N1 C1 109.3(8) . . ?
C3 N1 C1 109.4(8) . . ?
N1 C1 Cl2 109.9(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 Cl1 2.552(5) 9 ?
Cr1 Cl1 2.552(5) 3 ?
Cr1 Cl1 2.552(5) 7 ?
Cr1 Cl1 2.552(5) 2 ?
Cr1 Cl1 2.552(5) 8 ?
Cr1 Cl1 2.552(5) . ?
Cl1 Cr1 2.552(5) 4 ?
N1 C2 1.502(9) . ?
N1 C4 1.502(9) . ?
N1 C3 1.503(9) . ?
N1 C1 1.505(9) . ?
Cl2 C1 1.760(10) . ?
