#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:42:03 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/76/7127644.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_7127644
loop_
_publ_author_name
'Li, Jun-Yi'
'Xu, Qiu-Ling'
'Ye, Si-Yu'
'Tong, Liang'
'Chen, Xiang'
'Chen, Li-Zhuang'
_publ_section_title
;
 A multiaxial molecular ferroelectric with record high
 TC designed by intermolecular interaction modulation.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              943
_journal_page_last               946
_journal_paper_doi               10.1039/d0cc07377f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C8 H17 I3 N2 Zn'
_chemical_formula_weight         587.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-03 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4585(3)
_cell_length_b                   13.1776(3)
_cell_length_c                   14.7761(3)
_cell_measurement_reflns_used    2472
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.018
_cell_measurement_theta_min      2.505
_cell_volume                     2815.27(10)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER CCD41'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26294
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.505
_exptl_absorpt_coefficient_mu    8.295
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.771
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.537
_refine_diff_density_min         -3.000
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       0.00095(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2472
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0577
_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)+(0.1134P)²+49.1482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2199
_reflns_number_total             2472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07377f2.cif
_cod_data_source_block           3_296K
_cod_depositor_comments
'Adding full bibliography for 7127643--7127646.cif.'
_cod_database_code               7127644
_shelx_shelxl_version_number     2016/6
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
C1 C 0.8051(8) 0.2902(9) 0.3372(7) 0.031(2) Uani 1 1 d . U . . .
H1A H 0.829150 0.353748 0.313897 0.037 Uiso 1 1 calc R U . . .
H1B H 0.738075 0.294105 0.337521 0.037 Uiso 1 1 calc R U . . .
C2 C 0.9790(7) 0.1992(9) 0.3604(8) 0.034(2) Uani 1 1 d . U . . .
H2A H 1.006811 0.236146 0.310572 0.041 Uiso 1 1 calc R U . . .
H2B H 1.026395 0.156724 0.387385 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8531(8) 0.0897(7) 0.4021(7) 0.030(2) Uani 1 1 d . U . . .
H3A H 0.895410 0.048828 0.437660 0.036 Uiso 1 1 calc R U . . .
H3B H 0.804986 0.045427 0.379081 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8371(7) 0.2008(8) 0.2761(7) 0.030(2) Uani 1 1 d . U . . .
H4A H 0.783850 0.161250 0.257551 0.035 Uiso 1 1 calc R U . . .
H4B H 0.866606 0.227442 0.222123 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8099(7) 0.1700(8) 0.4623(7) 0.027(2) Uani 1 1 d . U . . .
H5A H 0.743011 0.165060 0.459481 0.032 Uiso 1 1 calc R U . . .
H5B H 0.828901 0.159429 0.524519 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9437(7) 0.2741(8) 0.4306(8) 0.032(2) Uani 1 1 d . U . . .
H6A H 0.966929 0.255700 0.489972 0.038 Uiso 1 1 calc R U . . .
H6B H 0.965566 0.341761 0.416324 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8070(8) 0.3548(9) 0.4957(8) 0.034(2) Uani 1 1 d . U . . .
H7A H 0.841236 0.348581 0.551879 0.041 Uiso 1 1 calc R U . . .
H7B H 0.821824 0.420369 0.469717 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7057(9) 0.3525(10) 0.5170(9) 0.045(3) Uani 1 1 d . U . . .
H8A H 0.670899 0.350144 0.461737 0.067 Uiso 1 1 calc R U . . .
H8B H 0.689249 0.412394 0.550348 0.067 Uiso 1 1 calc R U . . .
H8C H 0.691973 0.293497 0.552725 0.067 Uiso 1 1 calc R U . . .
I1 I 1.07260(6) 0.09761(7) 0.13778(6) 0.0504(4) Uani 1 1 d . U . . .
I2 I 0.82904(6) -0.07090(7) 0.16583(6) 0.0466(4) Uani 1 1 d . U . . .
I3 I 1.03239(9) -0.08967(9) 0.35625(8) 0.0708(5) Uani 1 1 d . U . . .
N2 N 0.9033(5) 0.1346(6) 0.3258(5) 0.0191(16) Uani 1 1 d . . . . .
N1 N 0.8401(5) 0.2727(6) 0.4312(5) 0.0209(16) Uani 1 1 d . . . . .
Zn1 Zn 0.95991(8) 0.01636(9) 0.24400(7) 0.0256(4) Uani 1 1 d . 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'
I I -0.4742 1.8119 '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'
Zn Zn 0.2839 1.4301 '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
N1 C1 C4 108.8(8) . . ?
N2 C2 C6 111.2(8) . . ?
N2 C3 C5 112.0(8) . . ?
N2 C4 C1 110.5(8) . . ?
N1 C5 C3 109.3(8) . . ?
N1 C6 C2 109.4(8) . . ?
C8 C7 N1 115.2(10) . . ?
C3 N2 C2 109.4(8) . . ?
C3 N2 C4 107.3(8) . . ?
C2 N2 C4 108.0(8) . . ?
C3 N2 Zn1 109.3(6) . . ?
C2 N2 Zn1 109.4(6) . . ?
C4 N2 Zn1 113.3(6) . . ?
C5 N1 C1 109.0(8) . . ?
C5 N1 C6 107.7(8) . . ?
C1 N1 C6 109.3(8) . . ?
C5 N1 C7 111.1(8) . . ?
C1 N1 C7 111.5(8) . . ?
C6 N1 C7 108.1(8) . . ?
N2 Zn1 I3 101.6(2) . . ?
N2 Zn1 I2 107.9(2) . . ?
I3 Zn1 I2 112.40(6) . . ?
N2 Zn1 I1 107.0(2) . . ?
I3 Zn1 I1 113.38(6) . . ?
I2 Zn1 I1 113.59(5) . . ?
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
C1 N1 1.496(12) . ?
C1 C4 1.554(15) . ?
C2 N2 1.478(13) . ?
C2 C6 1.520(15) . ?
C3 N2 1.465(13) . ?
C3 C5 1.517(14) . ?
C4 N2 1.489(12) . ?
C5 N1 1.494(12) . ?
C6 N1 1.498(13) . ?
C7 C8 1.499(17) . ?
C7 N1 1.518(13) . ?
I1 Zn1 2.5030(14) . ?
I2 Zn1 2.4974(14) . ?
I3 Zn1 2.4085(15) . ?
N2 Zn1 2.135(8) . ?
