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_2017566
_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 Cl3 (C22 H17 N3)] , C2 H6 O S'
_chemical_formula_moiety         'C22 H17 Cl3 Ir N3 , C2 H6 O S'
_chemical_formula_sum            'C24 H23 Cl3 Ir N3 O S'
_chemical_formula_weight         700.06
_chemical_name_systematic
;
trichlorido[4'-(<i>p</i>-tolyl)-2,2':6',2''-terpyridine]iridium(III)
dimethyl sulfoxide solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.377(2)
_cell_length_b                   23.166(5)
_cell_length_c                   10.370(2)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.019
_cell_measurement_theta_min      2.3435
_cell_volume                     2488.9(9)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  double-diamond
_diffrn_radiation_source         APS15-ID-B
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            68215
_diffrn_reflns_theta_full        17.17
_diffrn_reflns_theta_max         17.17
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    3.079
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.7908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         3.317
_refine_diff_density_min         -2.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         7484
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w = 1/[\s^2^(Fo^2^)+(0.0375P)^2^+14.1866P] where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                6292
_reflns_number_total             7484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3173.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2017566
_cod_database_fobs_code          2017566