Dibromido(η^5^-pentamethylcyclopentadienyl)(5-phenyldibenzophosphole-κ<i>P</i>)iridium(III) dichloromethane solvate
Mai Kotera; Takayoshi Suzuki; Acta Crystallographica Section E 63 (2007) m1818–m1818; doi:10.1107/S1600536807026621

data_2214276
_publ_section_title
;Dibromido(\h^5^-pentamethylcyclopentadienyl)(5-phenyldibenzophosphole-\k<i>P</i>)iridium(III)
 dichloromethane solvate
;
_journal_coeditor_code           IS2170
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1818
_journal_page_last               m1818
_journal_paper_doi               10.1107/S1600536807026621
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ir Br2 (C10 H15) (C18 H13 P)] , C H2 Cl2'
_chemical_formula_moiety         'C28 H28 Br2 Ir P , C H2 Cl2'
_chemical_formula_sum            'C29 H30 Br2 Cl2 Ir P'
_chemical_formula_weight         832.42
_chemical_name_systematic
;
Dibromido(\h^5^-pentamethylcyclopentadienyl)(5-\
phenyldibenzophosphole-\kP)iridium(III) dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.7460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0793(5)
_cell_length_b                   23.3836(10)
_cell_length_c                   12.8133(5)
_cell_measurement_reflns_used    17738
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     2937.9(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28567
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    7.518
_exptl_absorpt_correction_T_max  0.406
_exptl_absorpt_correction_T_min  0.294
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.757
_refine_diff_density_min         -2.741
_refine_ls_extinction_coef       0.00141(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0587P)^2^+23.6384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                6185
_reflns_number_total             6708
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2170.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2214276
_cod_database_fobs_code          2214276