Group 12 metal zwitterionic thiolate compounds: preparation and structural characterization.
Tang, Xiao-Yan; Yuan, Rong-Xin; Chen, Jin-Xiang; Zhao, Wei; Zheng, Ai-Xia; Yu, Miao; Li, Hong-Xi; Ren, Zhi-Gang; Lang, Jian-Ping; Dalton transactions (Cambridge, England : 2003) 41 (2012) 6162–6172; doi:10.1039/c2dt30313b

data_7019017
_publ_section_title
;
 Group 12 metal zwitterionic thiolate compounds: preparation and
 structural characterization.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6162
_journal_page_last               6172
_journal_paper_doi               10.1039/c2dt30313b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C36 H52 Cd N4 S4, 2(F6 P), H2 O'
_chemical_formula_sum            'C36 H54 Cd F12 N4 O P2 S4'
_chemical_formula_weight         1089.46
_chemical_name_common
;
Tetrakis(4-(trimethylammonio)benzenethiolate)-cadmium(ii)
dihexafluorophosphate hydrate
;
_chemical_name_systematic
;
Tetrakis(4-(trimethylammonio)benzenethiolate)-cadmium(II)
dihexafluorophosphate hydrate

;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.984(3)
_cell_length_b                   34.339(7)
_cell_length_c                   10.048(2)
_cell_measurement_reflns_used    15754
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     4825.0(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Shelxl-97 (Sheldrick, 1997)'
_computing_publication_material  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            41607
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 3912, Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8681
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+12.5961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                8142
_reflns_number_total             8681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30313b.txt
_cod_data_source_block           4
_cod_database_code               7019017