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_4060680
_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_formula_moiety         'C70 H38 Ir4 Mo4 O16 '
_chemical_formula_sum            'C70 H38 Ir4 Mo4 O16'
_chemical_formula_weight         2287.62
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_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2001-04-17
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                74.615(1)
_cell_angle_beta                 83.982(1)
_cell_angle_gamma                68.9618(9)
_cell_formula_units_Z            1
_cell_length_a                   9.6923(2)
_cell_length_b                   10.4511(2)
_cell_length_c                   18.9394(3)
_cell_measurement_reflns_used    55415
_cell_measurement_temperature    200
_cell_volume                     1726.324(56)
_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
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      200
_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  0.08054
_diffrn_reflns_av_sigmaI/netI    0.140
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55415
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.464
_exptl_absorpt_correction_T_max  0.508
_exptl_absorpt_correction_T_min  0.353
_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            'dark green'
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_meas      ?
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_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.07
_refine_diff_density_min         -2.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.821
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6243
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.0270
_refine_ls_shift/su_mean         0.4430
_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         0.0502
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                6243
_reflns_number_total             10103
_reflns_threshold_expression     I>2.00\s(I)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C70 H38 Ir4 Mo4 O16 '
_cod_database_code               4060680