Cubane-Type Heterometallic Sulfido Clusters: Incorporation of Two Metal Fragments into a Dinuclear ReS(μ-S)2ReS Core Affording Bimetallic M2Re2(μ3-S)4 Clusters (M = Ru, Pt, Cu) or Trimetallic MM'Re2(μ3-S)4 Clusters via Incomplete Cubane-Type MRe2(μ3-S)(μ2-S)3 Intermediates (M = Ru, Rh, Ir; M' = Mo, W, Pd, Ru, Rh)
Seino, Hidetake; Kaneko, Tetsuhide; Fujii, Shunpei; Hidai, Masanobu; Mizobe, Yasushi; Inorganic Chemistry 42 (2003) 4585–4596; doi:10.1021/ic030129k

data_4313901
_publ_contact_author_email       ymizobe@iis.u-tokyo.ac.jp
_publ_contact_author_fax         +81-3-5452-6361
_publ_contact_author_name        'Yasushi MIZOBE'
_publ_contact_author_phone       +81-3-5452-6360
_publ_section_title
;
 Cubane-Type Heterometallic Sulfido Clusters: Incorporation of Two Metal
 Fragments into a Dinuclear ReS(\m-S)2ReS Core Affording Bimetallic
 M2Re2(\m3-S)4 Clusters (M = Ru, Pt, Cu) or Trimetallic MM'Re2(\m3-S)4
 Clusters via Incomplete Cubane-Type MRe2(\m3-S)(\m2-S)3 Intermediates
 (M = Ru, Rh, Ir; M' = Mo, W, Pd, Ru, Rh)
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4585
_journal_page_last               4596
_journal_paper_doi               10.1021/ic030129k
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C43 H60 B N8 P Pt S3 W'
_chemical_formula_weight         1205.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Mon Oct 23 20:02:43 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.449(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.940(1)
_cell_length_b                   17.208(3)
_cell_length_c                   25.248(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      16.1
_cell_volume                     4713.0(10)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.09109
_diffrn_orient_matrix_UB_12      -0.00874
_diffrn_orient_matrix_UB_13      -0.00383
_diffrn_orient_matrix_UB_21      -0.00907
_diffrn_orient_matrix_UB_22      0.02647
_diffrn_orient_matrix_UB_23      -0.03555
_diffrn_orient_matrix_UB_31      0.01089
_diffrn_orient_matrix_UB_32      -0.05099
_diffrn_orient_matrix_UB_33      -0.01780
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.076
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11375
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        -15.74
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.601
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2376.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.29
_refine_ls_extinction_coef       0.00037(7)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     528
_refine_ls_number_reflns         6106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0375
_reflns_number_gt                6106
_reflns_number_total             10816
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            ic030129k.cif
_cod_data_source_block           '[NEt4][Tp*WS3]+[Pt(PPh3)4].MeCN_(3.MeCN)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C43 H60 B N8 P Pt S3 W '
_cod_database_code               4313901