(4,4'-Dimethyl-2,2'-bipyridine)chloro-(2,2':6',2''-terpyridine)-iridium(III) hexafluorophosphate
Naokazu Yoshikawa; Jun Sakamoto; Nobuko Kanehisa; Yasushi Kai; Takeko Matsumura-Inoue; Hiroshi Takashima; Keiichi Tsukahara; Acta Crystallographica Section E 59 (2003) m830–m832; doi:10.1107/S1600536803019081

data_2202806
_publ_section_title
;
 (4,4'-Dimethyl-2,2'-bipyridine)chloro-(2,2':6',2''-terpyridine)-iridium(III)
 hexafluorophosphate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m830
_journal_page_last               m832
_journal_paper_doi               10.1107/S1600536803019081
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ir Cl (C12 H12 N2) (C15 H11 N3)] (P F6)2'
_chemical_formula_moiety         'C27 H23 Cl Ir N5, (F6 P)2'
_chemical_formula_sum            'C27 H23 Cl F12 Ir N5 P2'
_chemical_formula_weight         935.11
_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                77.320(3)
_cell_angle_beta                 79.481(3)
_cell_angle_gamma                69.1370(10)
_cell_formula_units_Z            2
_cell_length_a                   10.98190(10)
_cell_length_b                   13.5905(2)
_cell_length_c                   14.0636(3)
_cell_measurement_reflns_used    16650
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.0
_cell_volume                     1900.94(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 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 RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21482
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.0
_exptl_absorpt_coefficient_mu    3.759
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.17
_refine_diff_density_min         -1.06
_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   1.501
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7417
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.0240
_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         0.1564
_reflns_number_gt                7417
_reflns_number_total             11117
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6287.cif
_cod_data_source_block           I
_cod_original_cell_volume        1900.96(6)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C27 H23 Cl F12 Ir N5 P2 '
_cod_database_code               2202806
_cod_database_fobs_code          2202806