<i>cis</i>-Dichlorobis(1,10-phenanthroline)iridium(III) hexafluorophosphate
Yoshikawa, Naokazu; Sakamoto, Jun; Kanehisa, Nobuko; Kai, Yasushi; Matsumura, Keiko; Takashima, Hiroshi; Tsukahara, Keiichi; Acta Crystallographica Section E 59 (2003) m972–m974; doi:10.1107/S1600536803021755

data_2203001
_publ_section_title
;
 <i>cis</i>-Dichlorobis(1,10-phenanthroline)iridium(III)
 hexafluorophosphate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m972
_journal_page_last               m974
_journal_paper_doi               10.1107/S1600536803021755
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ir Cl2 (C12 H8 N2)2] P F6'
_chemical_formula_moiety         'C24 H16 Cl2 Ir N4 1+, F6 P 1-'
_chemical_formula_sum            'C24 H16 Cl2 F6 Ir N4 P'
_chemical_formula_weight         768.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.321(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3400(10)
_cell_length_b                   12.6790(10)
_cell_length_c                   12.9870(8)
_cell_measurement_reflns_used    13893
_cell_measurement_temperature    200.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     2618.2(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation/Rigaku, 2000)'
_computing_molecular_graphics    ORTEPII
_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 27.48
_diffrn_measured_fraction_theta_max 27.48
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11793
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.6
_exptl_absorpt_coefficient_mu    5.443
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.96
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2675
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          -0.0320
_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         0.0913
_reflns_number_gt                2675
_reflns_number_total             3007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6123.cif
_cod_data_source_block           I
_cod_original_cell_volume        2618.2(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H16 Cl2 F6 Ir N4 P '
_cod_database_code               2203001
_cod_database_fobs_code          2203001