Core Expansion Reactions of Cyanamido/Carbodiimido-Bridged Polynuclear Iridium Complexes
Makoto Imaji; Yoshiaki Tanabe; Yuichiro Mutoh; Youichi Ishii; Inorganic Chemistry 48 (2009) 773–780; doi:10.1021/ic8017503

data_4301231
_publ_section_title
;
 Core Expansion Reactions of Cyanamido/Carbodiimido-Bridged
 Polynuclear Iridium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              773
_journal_page_last               780
_journal_paper_doi               10.1021/ic8017503
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C65 H80 Cl4 Ir2 N4 P2 Rh2 '
_chemical_formula_sum            'C65 H80 Cl4 Ir2 N4 P2 Rh2'
_chemical_formula_weight         1711.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.766(3)
_cell_angle_beta                 98.457(3)
_cell_angle_gamma                102.319(3)
_cell_formula_units_Z            2
_cell_length_a                   10.165(2)
_cell_length_b                   17.775(4)
_cell_length_c                   17.886(4)
_cell_measurement_reflns_used    8877
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3093.8(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.780
_diffrn_measured_fraction_theta_max 0.780
_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  0.045
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23762
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    5.091
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.82
_refine_diff_density_min         -2.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     713
_refine_ls_number_reflns         11054
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0556P)^2^+8.2683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                9926
_reflns_number_total             11054
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic8017503_si_001_5.cif
_cod_data_source_block           11a_Ir2Rh2dppm
_cod_original_cell_volume        3093.5(12)
_cod_original_formula_sum        'C65 H80 Cl4 Ir2 N4 P2 Rh2 '
_cod_database_code               4301231