Di-μ-bromido-bis[(η^4^-cycloocta-1,5-diene)iridium(I)]
Tsuneaki Yamagata; Mitsuhiro Nagata; Kazushi Mashima; Kazuhide Tani; Acta Crystallographica Section E 63 (2007) m1498–m1498; doi:10.1107/S1600536807019769

data_2213357
_publ_section_title
;
 Di-\m-bromido-bis[(\h^4^-cycloocta-1,5-diene)iridium(I)]
;
_journal_coeditor_code           HB2369
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1498
_journal_page_last               m1498
_journal_paper_doi               10.1107/S1600536807019769
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ir2 Br2 (C8 H12)2]'
_chemical_formula_moiety         'C16 H24 Br2 Ir2'
_chemical_formula_sum            'C16 H24 Br2 Ir2'
_chemical_formula_weight         760.57
_chemical_melting_point          469
_chemical_name_systematic
;
Di-\m-bromido-bis[(\h^4^-cycloocta-1,5-diene)iridium(I)]
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3839(5)
_cell_length_b                   8.3839(5)
_cell_length_c                   24.1471(19)
_cell_measurement_reflns_used    69455
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      3.38
_cell_volume                     1697.3(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
'PROCESS in TEXSAN PROCESS (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and local routines'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 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'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1289
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            48361
_diffrn_reflns_theta_full        31.55
_diffrn_reflns_theta_max         31.55
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    20.362
_exptl_absorpt_correction_T_max  0.431
_exptl_absorpt_correction_T_min  0.114
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.326
_refine_diff_density_min         -2.562
_refine_ls_abs_structure_details 'Flack (1983), 1112 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+4.3085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                2591
_reflns_number_total             2840
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2369.cif
_cod_data_source_block           I
_cod_database_code               2213357
_cod_database_fobs_code          2213357