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_7700352
_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         'Br4 Mn, 2(C3 H9 S)'
_chemical_formula_sum            'C6 H18 Br4 Mn S2'
_chemical_formula_weight         528.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   9.0416(3)
_cell_length_b                   13.1334(6)
_cell_length_c                   14.2839(6)
_cell_measurement_reflns_used    5565
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      31.323
_cell_measurement_theta_min      3.01
_cell_volume                     1696.17(12)
_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_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.836
_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  0.0440
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.323
_diffrn_reflns_theta_min         2.666
_exptl_absorpt_coefficient_mu    10.415
_exptl_absorpt_correction_T_max  0.074
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   0.886
_exptl_transmission_factor_min   0.749
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.529(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         4378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0467P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.835
_reflns_number_gt                3135
_reflns_number_total             5565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02045d2.cif
_cod_data_source_block           P212121_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7700351--7700355.cif.'
_cod_database_code               7700352
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.33
_shelx_estimated_absorpt_t_max   0.624
_shelx_res_checksum              21930