[Me~8~Pt~4~ReS~4~]^-^ and related PtMe~2~-containing clusters derived from tetrathiorhenate
Haijun Yao; Thomas B. Rauchfuss; Scott R. Wilson; Journal of Organometallic Chemistry 690 (2005) 193–196; doi:10.1016/j.jorganchem.2004.09.010

data_4027831
_publ_section_title
;
 [Me~8~Pt~4~ReS~4~]^-^ and related PtMe~2~-containing clusters derived
 from tetrathiorhenate
;
_journal_issue                   1
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              193
_journal_page_last               196
_journal_paper_doi               10.1016/j.jorganchem.2004.09.010
_journal_volume                  690
_journal_year                    2005
_chemical_formula_moiety         'C8 H20 N, C2 H6 Pt Re S4'
_chemical_formula_sum            'C10 H26 N Pt Re S4'
_chemical_formula_weight         669.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2003-08-26 text and data added, HY
2004-05-11 text and data added, HY
;
_cell_angle_alpha                94.612(6)
_cell_angle_beta                 99.090(6)
_cell_angle_gamma                108.824(6)
_cell_formula_units_Z            2
_cell_length_a                   7.247(3)
_cell_length_b                   9.391(3)
_cell_length_c                   14.271(5)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     898.7(6)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.10 (Bruker, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL V6.10 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.10 (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  p81xas
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8756
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  458
_diffrn_standards_number         96
_exptl_absorpt_coefficient_mu    14.951
_exptl_absorpt_correction_T_max  0.6583
_exptl_absorpt_correction_T_min  0.1007
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platy
_exptl_crystal_F_000             620
_exptl_crystal_id                p81xas
_exptl_crystal_preparation
;
The data crystal was mounted using oil (Parantone-N, Exxon) to a
0.3 mm cryo-loop (Hampton Research) with the (0 0 1 with respect to
the primary orientation) scattering planes roughly normal to the
spindle axis.
;
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.136
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         8754
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0659
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                5412
_reflns_number_total             8754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2005-193.cif
_cod_data_source_block           p81xas
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               4027831