Preparation of a bis(hydrosulfido) complex of Mo having a tetraphosphine co-ligand and its transformation into MoRh2 and MoIr2 mixed-metal sulfido clusters
Iwasa, Kentaro; Seino, Hidetake; Niikura, Fumiya; Mizobe, Yasushi; Dalton Transactions  (2009) 6134–; doi:10.1039/b902386k

data_7001769
_publ_section_title
;
 Preparation of a bis(hydrosulfido) complex of Mo having a
 tetraphosphine co-ligand and its transformation into MoRh2 and MoIr2
 mixed-metal sulfido clusters
;
_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              6134
_journal_paper_doi               10.1039/b902386k
_journal_year                    2009
_chemical_formula_moiety         'C50 H42 Ir2 Mo O4 P4 S2, 1.375 (C H2 Cl2)'
_chemical_formula_sum            'C51.38 H44.75 Cl2.75 Ir2 Mo O4 P4 S2'
_chemical_formula_weight         1492.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.8523(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   41.213(9)
_cell_length_b                   12.066(2)
_cell_length_c                   21.619(4)
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     10695(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41685
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    5.587
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5758.24
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.70
_refine_diff_density_min         -2.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     673
_refine_ls_number_reflns         12245
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.3500\s(Fo^2^) + 0.0400]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                5474
_reflns_number_total             12245
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b902386k.txt
_cod_data_source_block
'__[Mo(P4)(mu3-S)2{Ir(CO)2}2]-1.375(CH2Cl2)_(6)'
_cod_original_formula_sum        'C51.38 H44.75 Cl2.75 Ir2 Mo O4 P4 S2 '
_cod_database_code               7001769