Mono- and bis-tolylterpyridine iridium(III) complexes
Hinkle, Lindsay M.; Young, Jr, Victor G.; Mann, Kent R.; Acta Crystallographica Section C 66 (2010) m62–m64; doi:10.1107/S0108270110002751

data_2017567
_publ_section_title
;
 Mono- and bis-tolylterpyridine iridium(III) complexes
;
_journal_coeditor_code           GZ3173
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m62
_journal_page_last               m64
_journal_paper_doi               10.1107/S0108270110002751
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ir (C22 H17 N3)2] (P F6)3 , 2C2 H3 N'
_chemical_formula_moiety         'C44 H34 Ir N6 3+ , 3F6 P - , 2C2 H3 N'
_chemical_formula_sum            'C48 H40 F18 Ir N8 P3'
_chemical_formula_weight         1355.99
_chemical_name_systematic
;
bis[4'-(<i>p</i>-tolyl)-2,2':6',2''-terpyridine]iridium(III)
tris(hexafluorophosphate) acetonitrile disolvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.639(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6977(14)
_cell_length_b                   16.3737(16)
_cell_length_c                   21.420(2)
_cell_measurement_reflns_used    130
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.478
_cell_measurement_theta_min      2.315
_cell_volume                     4964.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  '[Please provide missing details]'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART Platform CCD area-detector'
_diffrn_measurement_method       'area detector, \w scans per \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13655
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.900
_exptl_absorpt_correction_T_max  0.7223
_exptl_absorpt_correction_T_min  0.5309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0837P)^2^+2.2984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                3790
_reflns_number_total             4995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3173.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2017567
_cod_database_fobs_code          2017567