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_4301227
_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 Ir4 N4 P2 '
_chemical_formula_sum            'C65 H80 Cl4 Ir4 N4 P2'
_chemical_formula_weight         1890.01
_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                95.918(2)
_cell_angle_beta                 98.423(4)
_cell_angle_gamma                102.416(4)
_cell_formula_units_Z            2
_cell_length_a                   10.145(3)
_cell_length_b                   17.805(5)
_cell_length_c                   17.870(5)
_cell_measurement_reflns_used    282
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3088.0(15)
_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    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.781
_diffrn_measured_fraction_theta_max 0.781
_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  0.054
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23368
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    8.885
_exptl_absorpt_correction_T_max  0.411
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;

    Higashi, T. (1999). Program for Absorption Correction.

    Rigaku Corporation, Tokyo, Japan.

;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1808.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.78
_refine_diff_density_min         -3.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     713
_refine_ls_number_reflns         11053
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0754P)^2^+9.2589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                9592
_reflns_number_total             11053
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic8017503_si_001_1.cif
_cod_data_source_block           11b_Ir2Ir2dppm
_cod_original_cell_volume        3087.9(14)
_cod_original_formula_sum        'C65 H80 Cl4 Ir4 N4 P2 '
_cod_database_code               4301227