(4,4'-Dimethoxy-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis[2-(pyridin-2-yl)phenyl-κ<i>C</i>^1^]iridium(III) hexafluoridophosphate unknown solvate
Natsumi, Yano; Yusuke, Kataoka; Tatsuya, Kawamoto; Makoto, Handa; IUCrData 1 (2016) x160487–; doi:10.1107/S2414314616004879

data_1542977
_publ_section_title
;
 (4,4'-Dimethoxy-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis[2-(pyridin-2-yl)phenyl-\k<i>C</i>^1^]iridium(III)
 hexafluoridophosphate unknown solvate
;
_journal_coeditor_code           TK4009
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160487
_journal_paper_doi               10.1107/S2414314616004879
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Ir (C11 H8 N)2 (C12 H12 N2 O2)] P F6'
_chemical_formula_moiety         'C34 H28 F6 Ir N4 O2 P +, F6 P1 -'
_chemical_formula_sum            'C34 H28 F6 Ir N4 O2 P'
_chemical_formula_weight         861.77
_chemical_name_systematic
'(4,4'-Dimethoxy-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis[2-(pyridin-2-yl)phenyl-\k<i>C</i>^1^]iridium(III) hexafluoridophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90.290(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4106(12)
_cell_length_b                   14.936(2)
_cell_length_c                   24.175(4)
_cell_measurement_reflns_used    10557
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.21
_cell_volume                     3397.9(8)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2014)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26767
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         3.207
_exptl_absorpt_coefficient_mu    4.046
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.050
_refine_diff_density_min         -0.754
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+5.4310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                6889
_reflns_number_total             7696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4009sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3397.8(9)
_cod_database_code               1542977
_shelx_estimated_absorpt_t_min   0.443
_shelx_estimated_absorpt_t_max   0.738
_shelx_hkl_checksum              4635
_shelx_res_checksum              53626
_shelxl_version_number           2.014
_cod_database_fobs_code 1542977