Mixed-Metal Cluster Chemistry. 21. Synthesis and Crystallographic and Electrochemical Studies of Alkyne-Coordinated Group 6-Iridium Clusters Linked by Phenylenevinylene Groups
Nigel T. Lucas; Eleni G. A. Notaras; Marie P. Cifuentes; Mark G. Humphrey; Organometallics 22 (2003) 284–301; doi:10.1021/om020203r

data_4060681
_publ_section_title
;
 Mixed-Metal Cluster Chemistry. 21. Synthesis and Crystallographic and
 Electrochemical Studies of Alkyne-Coordinated Group 6-Iridium Clusters
 Linked by Phenylenevinylene Groups
;
_journal_name_full               Organometallics
_journal_page_first              284
_journal_page_last               301
_journal_paper_doi               10.1021/om020203r
_journal_volume                  22
_journal_year                    2003
_chemical_compound_source        'synthesized by authors'
_chemical_formula_moiety         'C114 H102 Ir6 Mo6 O24 '
_chemical_formula_sum            'C114 H102 Ir6 Mo6 O24'
_chemical_formula_weight         3585.01
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_audit_creation_date             2001-05-22
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   26.2521(6)
_cell_length_b                   26.2521(6)
_cell_length_c                   33.2008(8)
_cell_measurement_reflns_used    414748
_cell_measurement_temperature    473.2
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     19815.6(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
;
Denzo and Scalepak (Otwinowski & Minor, 1997)
;
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      473.2
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.11743
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            60383
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.640
_exptl_absorpt_correction_T_max  2.859
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sortav multi-scan from symmetry-related measurements (Blessing 1995) and
(Blessing 1997)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             10152.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.07
_refine_diff_density_min         -2.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.609
_refine_ls_goodness_of_fit_ref   3.609
_refine_ls_matrix_type           diagonal
_refine_ls_number_constraints    0
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.1039
_refine_ls_shift/esd_max         3.7900
_refine_ls_shift/esd_mean        0.2280
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1548
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                5181
_reflns_number_total             7734
_reflns_threshold_expression     I>3.00\s(I)
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C114 H102 Ir6 Mo6 O24 '
_cod_database_code               4060681