<i>cis</i>-Dichlorobis(di-2-pyridylamine)iridium(III) hexafluorophosphate
Yoshikawa, Naokazu; Sakamoto, Jun; Kanehisa, Nobuko; Kai, Yasushi; Takashima, Hiroshi; Tsukahara, Keiichi; Acta Crystallographica Section E 60 (2004) m546–m547; doi:10.1107/S1600536804007846

data_2203685
_publ_section_title
;
 <i>cis</i>-Dichlorobis(di-2-pyridylamine)iridium(III)
 hexafluorophosphate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m546
_journal_page_last               m547
_journal_paper_doi               10.1107/S1600536804007846
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ir Cl2 (C10 H9 N3)2] P F6'
_chemical_formula_moiety         'C20 H18 Cl2 Ir N6 1+, F6 P 1-'
_chemical_formula_sum            'C20 H18 Cl2 F6 Ir N6 P'
_chemical_formula_weight         750.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.958(3)
_cell_angle_beta                 75.775(4)
_cell_angle_gamma                79.760(6)
_cell_formula_units_Z            2
_cell_length_a                   7.6920(8)
_cell_length_b                   12.9400(10)
_cell_length_c                   13.2290(10)
_cell_measurement_reflns_used    7910
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.0
_cell_volume                     1185.41(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation and Rigaku, 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 30.5
_diffrn_measured_fraction_theta_max 30.5
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14053
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.010
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         3.70
_refine_diff_density_min         -1.50
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.719
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6111
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.0040
_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         0.1279
_reflns_number_gt                6111
_reflns_number_total             7054
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ww6188.cif
_cod_data_source_block           I
_cod_original_cell_volume        1185.4(2)
_cod_database_code               2203685
_cod_database_fobs_code          2203685