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_4089357
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C48 H56 Cl2 I2 Ir2 Mo O P2 S2 '
_chemical_formula_sum            'C48 H56 Cl2 I2 Ir2 Mo O P2 S2'
_chemical_formula_weight         1580.13
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                64.897(6)
_cell_angle_beta                 75.099(7)
_cell_angle_gamma                84.534(7)
_cell_formula_units_Z            1
_cell_length_a                   10.6356(19)
_cell_length_b                   11.495(2)
_cell_length_c                   12.1608(19)
_cell_measurement_reflns_used    3757
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1300.9(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 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.033
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10480
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    6.819
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             750.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.96
_refine_diff_density_min         -1.41
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2284 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.007(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8000
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.0037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0003Fo^2^ + 0.2500\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                6238
_reflns_number_total             8000
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om070190n-file002.cif
_cod_data_source_block           '__cluster5'
_cod_original_formula_sum        'C48 H56 Cl2 I2 Ir2 Mo O P2 S2 '
_cod_database_code               4089357