Chemical Design Homochiral Heterocyclic Organic Ferroelectric Crystals
Song, Xian-Jiang; Tang, Shu-Yu; Chen, Xiao-Gang; Ai, Yong; Chemical Communications  (2022) –; doi:10.1039/D2CC03881A

data_7130548
_publ_section_title
;
 Chemical Design Homochiral Heterocyclic Organic Ferroelectric Crystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03881A
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C13 H19 N O4 S'
_chemical_formula_sum            'C13 H19 N O4 S'
_chemical_formula_weight         285.35
_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-2018/3
_audit_update_record
;
2022-08-09 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.185(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7460(2)
_cell_length_b                   7.02320(10)
_cell_length_c                   12.3152(3)
_cell_measurement_reflns_used    6082
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      75.0660
_cell_measurement_theta_min      3.5880
_cell_volume                     663.14(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_publication_material  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6728
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.386
_diffrn_reflns_theta_min         3.626
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 1038 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2548
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0964P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.938
_reflns_Friedel_fraction_max     0.866
_reflns_number_gt                2491
_reflns_number_total             2548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03881a2.cif
_cod_data_source_block           ay210630-1-300k_auto
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7130548
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.727
_shelx_res_checksum              19990
_shelx_hkl_checksum              39170