<i>cis</i>-Dichlorobis(2,2'-biquinoline)iridium(III) hexafluorophosphate
Naokazu Yoshikawa; Jun Sakamoto; Nobuko Kanehisa; Yasushi Kai; Takeko Matsumura-Inoue; Hiroshi Takashima; Keiichi Tsukahara; Acta Crystallographica Section E 59 (2003) m551–m552; doi:10.1107/S1600536803014235

data_2202979
_publ_section_title
;
 <i>cis</i>-Dichlorobis(2,2'-biquinoline)iridium(III)
 hexafluorophosphate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m551
_journal_page_last               m552
_journal_paper_doi               10.1107/S1600536803014235
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ir Cl2 (C18 H12 N2)2] P F6'
_chemical_formula_moiety         'C36 H24 Cl2 Ir N4 1+, F6 P 1-'
_chemical_formula_sum            'C36 H24 Cl2 F6 Ir N4 P'
_chemical_formula_weight         920.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.0188(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5127(2)
_cell_length_b                   23.6279(5)
_cell_length_c                   13.7750(2)
_cell_measurement_reflns_used    42000
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.8
_cell_volume                     3253.80(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corportation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS-RAPID Imaging Plate'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27860
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    4.398
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.90
_refine_diff_density_min         -1.17
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6212
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                6212
_reflns_number_total             7310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P  21/n'
_cod_database_code               2202979
_cod_database_fobs_code          2202979