Above room-temperature dielectric and nonlinear optical switching materials based on [(CH<sub>3</sub>)<sub>3</sub>S]<sub>2</sub>[MBr<sub>4</sub>] (M = Cd, Mn and Zn).
Chen, Xiao-Gang; Zhang, Yao-Zu; Sun, Dong-Sheng; Gao, Ji-Xing; Hua, Xiu-Ni; Liao, Wei-Qiang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11292–11297; doi:10.1039/c9dt02045d

data_7700353
_publ_section_title
;
 Above room-temperature dielectric and nonlinear optical switching
 materials based on
 [(CH<sub>3</sub>)<sub>3</sub>S]<sub>2</sub>[MBr<sub>4</sub>] (M = Cd, Mn
 and Zn).
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11292
_journal_page_last               11297
_journal_paper_doi               10.1039/c9dt02045d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(Br4 Cd), C6 H12 S3, C6 H12 S'
_chemical_formula_sum            'C12 H24 Br8 Cd2 S4'
_chemical_formula_weight         1160.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.547(3)
_cell_length_b                   8.969(2)
_cell_length_c                   16.063(4)
_cell_measurement_reflns_used    3291
_cell_measurement_temperature    343(2)
_cell_measurement_theta_max      31.896
_cell_measurement_theta_min      3.002
_cell_volume                     1807.6(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      343(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1938
_diffrn_reflns_av_unetI/netI     0.1774
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11604
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.896
_diffrn_reflns_theta_min         2.536
_exptl_absorpt_coefficient_mu    10.250
_exptl_absorpt_correction_T_max  0.129
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2004'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.886
_exptl_transmission_factor_min   0.749
_refine_diff_density_max         1.640
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2762
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.4107
_refine_ls_R_factor_gt           0.1569
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3941
_refine_ls_wR_factor_ref         0.5185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                503
_reflns_number_total             3291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02045d2.cif
_cod_data_source_block           P1
_cod_depositor_comments
'Adding full bibliography for 7700351--7700355.cif.'
_cod_database_code               7700353
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.33
_shelx_estimated_absorpt_t_max   0.623
_shelx_res_checksum              93713