<i>cis</i>-Dichlorobis(4,4'-dimethyl-2,2'-bipyridine)iridium(III) hexafluorophosphate
Naokazu Yoshikawa; Jun Sakamoto; Nobuko Kanehisa; Yasushi Kai; Takeko Matsumura-Inoue; Acta Crystallographica Section E 59 (2003) m155–m156; doi:10.1107/S160053680300429X

data_2202052
_publ_section_title
;
 <i>cis</i>-Dichlorobis(4,4'-dimethyl-2,2'-bipyridine)iridium(III)
 hexafluorophosphate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m155
_journal_page_last               m156
_journal_paper_doi               10.1107/S160053680300429X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ir Cl2 (C24 H24 N4)2] P F6'
_chemical_formula_moiety         'C24 H24 Cl2 N4 Ir 1+, P F6 1-'
_chemical_formula_sum            'C24 H24 Cl2 F6 Ir N4 P'
_chemical_formula_weight         776.57
_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                 91.4634(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8114(2)
_cell_length_b                   21.6075(7)
_cell_length_c                   16.6606(5)
_cell_measurement_reflns_used    25815
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.5
_cell_volume                     2811.14(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1996)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_detector_area_resol_mean 10.00
_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  0.068
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32401
_diffrn_reflns_theta_max         30.50
_exptl_absorpt_coefficient_mu    5.071
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.81
_refine_diff_density_min         -2.53
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.407
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6274
_refine_ls_R_factor_gt           0.0533
_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         0.1259
_reflns_number_gt                6274
_reflns_number_total             8462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6193.cif
_cod_data_source_block           I
_cod_original_cell_volume        2811.10(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202052
_cod_database_fobs_code          2202052