Highest-Tc single-component homochiral organic ferroelectrics
Li, Peng-Fei; Ai, Yong; Zeng, Yu-Ling; Liu, Jun-Chao; Xu, Zhe-Kun; Wang, Zhong-Xia; Chemical Science 13 (2022) 657–664; doi:10.1039/D1SC04322F

data_1565228
_publ_section_title
;
 Highest-Tc single-component homochiral organic ferroelectrics
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              657
_journal_page_last               664
_journal_paper_doi               10.1039/D1SC04322F
_journal_volume                  13
_journal_year                    2022
_chemical_absolute_configuration R
_chemical_formula_moiety         'C10 H15 N O2 S'
_chemical_formula_sum            'C10 H15 N O2 S'
_chemical_formula_weight         213.29
_chemical_name_systematic        R-CSAI
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.1100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.74800(10)
_cell_length_b                   7.63120(10)
_cell_length_c                   8.99860(10)
_cell_measurement_reflns_used    2943
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      75.7070
_cell_measurement_theta_min      5.7360
_cell_volume                     529.941(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3064
_diffrn_reflns_point_group_measured_fraction_full 0.696
_diffrn_reflns_point_group_measured_fraction_max 0.655
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.338
_diffrn_reflns_theta_min         5.733
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             228
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.58408
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 323 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(16)
_refine_ls_extinction_coef       0.044(7)
_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   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1444
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0614P)^2^+0.0890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.294
_reflns_Friedel_fraction_full    0.361
_reflns_Friedel_fraction_max     0.323
_reflns_number_gt                1437
_reflns_number_total             1444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04322f2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1565226--1565230.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1565228
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85644