Di-μ-chlorido-bis[bis(η^2^-cyclooctene)iridium(I)]
Yamagata, Tsuneaki; Nakajima, Koji; Arimitsu, Kenji; Iseki, Aika; Tani, Kazuhide; Acta Crystallographica Section E 64 (2008) m579–m580; doi:10.1107/S1600536808007216

data_2217876
_publ_section_title
;
 Di-\m-chlorido-bis[bis(\h^2^-cyclooctene)iridium(I)]
;
_journal_coeditor_code           CF2181
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m579
_journal_page_last               m580
_journal_paper_doi               10.1107/S1600536808007216
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ir2 Cl2 (C8 H14)4]'
_chemical_formula_moiety         'C32 H56 Cl2 Ir2'
_chemical_formula_structural     '((Cl)2 (C8 H14)4 Ir2)'
_chemical_formula_sum            'C32 H56 Cl2 Ir2'
_chemical_formula_weight         896.07
_chemical_name_systematic
;
Di-\m-chlorido-bis[bis(\h^2^-cyclooctene)iridium(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7873(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3410(5)
_cell_length_b                   10.7713(3)
_cell_length_c                   23.6450(6)
_cell_measurement_reflns_used    78044
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      31.55
_cell_measurement_theta_min      2.1
_cell_volume                     3141.57(17)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'TEXSAN (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39295
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    8.653
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.463
_refine_diff_density_min         -1.668
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         7172
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+25.7043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                6321
_reflns_number_total             7172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2181.cif
_cod_data_source_block           I
_cod_original_cell_volume        3141.57(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217876
_cod_database_fobs_code          2217876