An organic plastic ferroelectric with high Curie point
Ai, Yong; Li, Peng-Fei; Yang, Meng-Juan; Xu, Yu-Qiu; Li, Meng-Zhen; Xiong, Ren-Gen; Chemical Science 13 (2022) 748–753; doi:10.1039/D1SC06781H

data_1565833
_publ_section_title
;
 An organic plastic ferroelectric with high Curie point
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              748
_journal_page_last               753
_journal_paper_doi               10.1039/D1SC06781H
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C10 H14 O4'
_chemical_formula_sum            'C10 H14 O4'
_chemical_formula_weight         198.21
_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-2018/1
_audit_update_record
;
2021-09-08 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.5036(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.29835(9)
_cell_length_b                   10.64131(14)
_cell_length_c                   7.53892(11)
_cell_measurement_reflns_used    2412
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6200
_cell_measurement_theta_min      7.2300
_cell_volume                     491.310(12)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.933
_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  0.0102
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2534
_diffrn_reflns_point_group_measured_fraction_full 0.721
_diffrn_reflns_point_group_measured_fraction_max 0.672
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.825
_diffrn_reflns_theta_min         7.232
_exptl_absorpt_coefficient_mu    0.865
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       needle
_exptl_crystal_F_000             212
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.112
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details
;
 Flack x determined using 367 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_coef       0.034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1379
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0339P)^2^+0.0798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0.365
_reflns_Friedel_fraction_full    0.423
_reflns_Friedel_fraction_max     0.381
_reflns_number_gt                1376
_reflns_number_total             1379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06781h2.cif
_cod_data_source_block           ay-cas13429-83-9-100k_auto
_cod_depositor_comments
'Adding full bibliography for 1565833--1565834.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1565833
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              80481
_shelx_hkl_checksum              8598