Dielectric and nonlinear optical dual switching in an organic‒inorganic hybrid relaxor [(CH3)3PCH2OH][Cd(SCN)3]
Zheng, Xuan; Shi, Ping-Ping; Lu, Yang; Zhou, Lin; Gao, Ji-Xing; Geng, Fu-Juan; Wu, De-Hong; Fu, Da-Wei; Ye, Qiong; Inorganic Chemistry Frontiers 4 (2017) 1445–; doi:10.1039/C7QI00300E

data_4349740
_publ_section_title
;
 Dielectric and nonlinear optical dual switching in an organic--inorganic
 hybrid relaxor [(CH3)3PCH2OH][Cd(SCN)3]
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1445
_journal_paper_doi               10.1039/C7QI00300E
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C14 H24 Cd2 N6 O2 P2 S6'
_chemical_formula_sum            'C14 H24 Cd2 N6 O2 P2 S6'
_chemical_formula_weight         787.49
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-28 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.12(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.395(6)
_cell_length_b                   13.176(7)
_cell_length_c                   10.742(4)
_cell_measurement_reflns_used    2656
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.6
_cell_volume                     1470.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.1433
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8587
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.283
_refine_diff_density_min         -2.229
_refine_diff_density_rms         0.387
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2945
_reflns_number_gt                2656
_reflns_number_total             5178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00300e2.cif
_cod_data_source_block           LT
_cod_original_cell_volume        1470.2(13)
_cod_original_sg_symbol_H-M      'p 21'
_cod_database_code               4349740