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_4518330
_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_absolute_configuration ad
_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      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                81.591(4)
_cell_angle_beta                 83.727(4)
_cell_angle_gamma                89.962(4)
_cell_formula_units_Z            2
_cell_length_a                   5.9005(9)
_cell_length_b                   11.2726(17)
_cell_length_c                   19.109(3)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.752
_cell_measurement_theta_min      3.034
_cell_volume                     1249.7(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17263
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.751
_diffrn_reflns_theta_min         3.034
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_refine_diff_density_max         1.862
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Flack x determined using 4076 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         11088
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0363P)^2^+5.5200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.900
_reflns_number_gt                9486
_reflns_number_total             11088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            b.cif
_cod_data_source_block           7-15b
_cod_database_code               4518330
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C10 \\sim C016 \\sim C01C \\sim C11 \\sim C01G \\sim C01N \\sim C019 \\sim C15
\\sim C1AA \\sim C010 \\sim C018 \\sim C00Y \\sim C13 \\sim C00Z \\sim C01I
\\sim C013 \\sim C00N \\sim C01L \\sim C4 \\sim C01H \\sim C015 \\sim C16 \\sim
C00O \\sim C0AA: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C16) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C010) \\sim Ueq, Uanis(C018) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C00K(H00U), C00L(H4AA), C00R(H00R), C00T(H00T)
3.b Secondary CH2 refined with riding coordinates:
 C00I(H3AA,HB), C00J(H00J,H00K), C00M(H00V,H00W), C00S(H6AA,HC), C00W(H0AA,HE),
  C011(H01E,H01F), C01B(H01A,H01B), C01F(H01C,H01D)
3.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00O(H5AA), C00Y(H00Y), C00Z(H00Z), C010(H010), C015(H015),
 C016(H016), C018(H018), C01C(H01G), C01G(H01H), C01H(H01J), C01I(H01I),
 C01L(H01L), C01N(H01N), C13(H13), C15(H15), C0AA(H0AB), C16(H16), C11(H11),
 C1AA(H1AA)
3.d Idealised Me refined as rotating group:
 N00D(H00A,H00B,H00C), N00E(H00G,H00H,H00I), N00F(H00P,H00Q,H00S), N00H(H2AA,H,
 HA), C00P(H00L,H00M,H00O), C00Q(H00D,H00E,H00F), C00U(H00X,H00,HD), C2(H2A,H2B,
 H2C)
;
_shelx_res_checksum              37607
_shelx_hkl_checksum              77944
_olex2_submission_special_instructions 'No special instructions were received'