Synthesis of a Sulfido-Capped Trinuclear Cluster [{(η5-C5Me5)Ir}2{Mo(CO)3}(μ3-S)2] and Its Reactions at the Molybdenum Site Forming a Series of Ir2MoS2Clusters
Kajitani, Hidenobu; Seino, Hidetake; Mizobe, Yasushi; Organometallics 26 (2007) 3499–; doi:10.1021/om070190n

data_4089356
_publ_section_title
;
 Synthesis of a Sulfido-Capped Trinuclear Cluster
 [{(\h5-C5Me5)Ir}2{Mo(CO)3}(\m3-S)2] and Its Reactions at the Molybdenum
 Site Forming a Series of Ir2MoS2Clusters
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3499
_journal_paper_doi               10.1021/om070190n
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C47 H54 Ir2 Mo O P2 S2 '
_chemical_formula_sum            'C47 H54 Ir2 Mo O P2 S2'
_chemical_formula_weight         1241.39
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.5730(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.5871(9)
_cell_length_b                   10.8158(5)
_cell_length_c                   21.2531(9)
_cell_measurement_reflns_used    13297
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4493.7(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.030
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34666
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    6.397
_exptl_absorpt_correction_T_max  0.147
_exptl_absorpt_correction_T_min  0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2408.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.10
_refine_ls_extinction_coef       26(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10254
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 0.6000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                8459
_reflns_number_total             10254
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om070190n-file002.cif
_cod_data_source_block           '__cluster4'
_cod_original_formula_sum        'C47 H54 Ir2 Mo O P2 S2 '
_cod_database_code               4089356