Molecular ferroelectric pyridin-2-ylmethanaminium perchlorate with phase transition induced by disorder of perchlorate
Gan, Xuecheng; Tang, Zheng; Zhang, Wenjun; Xu, Cong; Sun, Xiaofan; Gao, Zhangran; Wu, Yizhang; Cai, Hong-Ling; Wu, X. S.; RSC Advances 9 (2019) 5470–; doi:10.1039/C8RA10031D

data_7232358
_publ_section_title
;
 Molecular ferroelectric pyridin-2-ylmethanaminium perchlorate with phase
 transition induced by disorder of perchlorate
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              5470
_journal_paper_doi               10.1039/C8RA10031D
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C24 H40 Cl8 N8 O32'
_chemical_formula_weight         1236.24
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-12 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.7930(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7656(6)
_cell_length_b                   15.0880(8)
_cell_length_c                   13.1523(8)
_cell_measurement_temperature    173(2)
_cell_volume                     2333.6(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17225
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_min         1.549
_exptl_absorpt_coefficient_mu    0.593
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             1264
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Flack x determined using 2419 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.55(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9911
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.354
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0722
_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^)+(0.0738P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2118
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.899
_reflns_Friedel_fraction_max     0.856
_reflns_number_gt                7544
_reflns_number_total             9911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra10031d2.cif
_cod_data_source_block           2
_cod_database_code               7232358
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4389