Chiral Switchable Low-Dimensional Perovskite Ferroelectrics
Li, Lin-Sui; Tan, Yu-Hui; Wei, Wen-Juan; Gao, Hong-Qiang; Tang, Yun-Zhi; Han, Xiao-Bo; ACS Applied Materials & Interfaces  (2020) –; doi:10.1021/acsami.0c19507

data_4518331
_publ_section_title
;
 Chiral Switchable Low-Dimensional Perovskite Ferroelectrics
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.0c19507
_journal_year                    2020
_chemical_formula_moiety         'Cd Cl4, 2(C10 H16 N)'
_chemical_formula_sum            'C20 H32 Cd Cl4 N2'
_chemical_formula_weight         554.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.825(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.8061(11)
_cell_length_b                   5.5428(2)
_cell_length_c                   11.8831(4)
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5160
_cell_measurement_theta_min      2.1850
_cell_volume                     2460.64(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16757
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.757
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.030
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_refine_diff_density_max         1.710
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Flack x determined using 2143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         16757
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0972P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.657
_reflns_number_gt                15049
_reflns_number_total             16757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            a.cif
_cod_data_source_block           a
_cod_database_code               4518331
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: -6(10)
 4(10) 0 3
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1(H1), C6AA(H6AA)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5AA(H5AA,H5AB), C3AA(H3AA,H3AB), C4AA(H4AA,H4AB)
3.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C12(H12), C14(H14), C1AA(H1AA), C16(H16), C5(H5), C2AA(H2AA),
 C0AA(H0AA), C19(H19), C9(H9)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), N2(H2A,H2B,H2C), C8(H8A,H8B,H8C), N7AA(H7AA,H7AB,H7AC)
;
_shelx_res_checksum              758
_shelx_hkl_checksum              86840
_olex2_submission_special_instructions 'No special instructions were received'