Properties of Pt(ii) complexes with a sulfur‐rich dithiolate ligand having alkyl chains and of their oxidized species. The X‐ray crystal structure of [NBun4]2[Pt{C6S8(C10H21)2}]
Nakazono, Takeo; Nakano, Motohiro; Tamura, Hatsue; Matsubayashi, Gen‐etsu; Journal of Materials Chemistry 9 (1999) 2413–; doi:10.1039/a903821c

data_7213095
_publ_section_title
;
 Properties of Pt(ii) complexes with a sulfur&#x2010;rich dithiolate
 ligand having alkyl chains and of their oxidized species. The
 X&#x2010;ray crystal structure of [NBun4]2[Pt{C6S8(C10H21)2}]
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2413
_journal_paper_doi               10.1039/a903821c
_journal_volume                  9
_journal_year                    1999
_chemical_formula_moiety
' C16 H36 N 1+, C16 H36 N 1+, C52 H84 Pt S16 2- '
_chemical_formula_sum            'C84 H156 N2 Pt S16'
_chemical_formula_weight         1902.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'May 17 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                99.93(2)
_cell_angle_beta                 101.19(2)
_cell_angle_gamma                83.39(1)
_cell_formula_units_Z            1
_cell_length_a                   12.416(2)
_cell_length_b                   22.881(4)
_cell_length_c                   9.315(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      11.4
_cell_volume                     2548.0(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.093
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12199
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        -7.41
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.560
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6598
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.043
_refine_ls_wR_factor_ref         0.043
_reflns_number_gt                6598
_reflns_number_total             11662
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            903821csup1.cif
_cod_data_source_block           Ptetdt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value ' direct methods ' was changed
to 'direct'.

'_atom_sites_solution_secondary' value ' difference Fourier map ' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2548.0(7)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C84 H156 N2 Pt S16 '
_cod_database_code               7213095