A multiaxial molecular ferroelectric with record high <i>T</i><sub>C</sub> designed by intermolecular interaction modulation.
Li, Jun-Yi; Xu, Qiu-Ling; Ye, Si-Yu; Tong, Liang; Chen, Xiang; Chen, Li-Zhuang; Chemical communications (Cambridge, England) 57 (2021) 943–946; doi:10.1039/d0cc07377f

data_7127644
_publ_section_title
;
 A multiaxial molecular ferroelectric with record high
 <i>T</i><sub>C</sub> 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.1134P)^2^+49.1482P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              56530
_shelx_hkl_checksum              85407