New Heterometallic Cubane-Like Clusters [{(η5-Cp)Mo}3S4{M‘(CO)3}](pts) (M‘ = Cr, Mo, W; pts =p-Toluenesulfonate) Obtained by Ligand Substitution Reactions and Insertion of {M‘(CO)3} Fragments
Rink, Barbara; Brorson, Michael; Scowen, Ian J.; Organometallics 18 (1999) 2309–; doi:10.1021/om990029f

data_4077758
_publ_section_title
;
 New Heterometallic Cubane-Like Clusters
 [{(\h5-Cp)Mo}3S4{M&#x2018;(CO)3}](pts) (M&#x2018; = Cr, Mo, W; pts
 =p-Toluenesulfonate) Obtained by Ligand Substitution Reactions and
 Insertion of {M&#x2018;(CO)3} Fragments
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2309
_journal_paper_doi               10.1021/om990029f
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C25.5 H24 Mo3 O6.5 S5 W'
_chemical_formula_weight         1066.42
_chemical_name_common            'Compound 2c.(MeOH)0.5'
_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
_cell_angle_alpha                107.96(3)
_cell_angle_beta                 90.27(3)
_cell_angle_gamma                99.53(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6470(19)
_cell_length_b                   10.900(2)
_cell_length_c                   16.267(3)
_cell_measurement_reflns_used    1344
_cell_measurement_temperature    293(2)
_cell_volume                     1601.9(6)
_computing_cell_refinement       'Stoe IPDS 1.06'
_computing_data_collection       'Stoe IPDS 1.06'
_computing_data_reduction        'Stoe IPDS 1.06'
_computing_molecular_graphics    'ORTEP 32'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'image plate'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         6.01
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.091
_exptl_absorpt_correction_T_max  0.7671
_exptl_absorpt_correction_T_min  0.3463
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DIFABS (Stuart & Walker, 1976)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.414
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1205P)^2^+23.6527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                4683
_reflns_number_total             5210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990029f.cif
_cod_data_source_block           ia006
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25.50 H24 Mo3 O6.50 S5 W'
_cod_database_code               4077758