[2-(Phenyldiazenyl)pyrrolato]bis(2-pyridylphenyl)iridium(III)
Li, Wen-Ying; Mao, Li-Sheng; Lu, Long; He, Hong-Wu; Acta Crystallographica Section E 64 (2008) m490–; doi:10.1107/S1600536808004443

data_2217708
_publ_section_title
;
 [2-(Phenyldiazenyl)pyrrolato]bis(2-pyridylphenyl)iridium(III)
;
_journal_coeditor_code           AT2539
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m490
_journal_paper_doi               10.1107/S1600536808004443
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ir (C10 H8 N3) (C11 H8 N)2]'
_chemical_formula_moiety         'C32 H24 Ir N5'
_chemical_formula_sum            'C32 H24 Ir N5'
_chemical_formula_weight         670.76
_chemical_name_systematic
;
[2-(Phenyldiazenyl)pyrrolato]bis(2-pyridylphenyl)iridium(III)
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.5606(14)
_cell_length_b                   11.0213(9)
_cell_length_c                   26.673(2)
_cell_measurement_reflns_used    4482
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.645
_cell_measurement_theta_min      4.581
_cell_volume                     5153.8(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Version 5.0; Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Version 5.0; Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1398
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14220
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    5.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.061
_refine_diff_density_max         4.148
_refine_diff_density_min         -2.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0284P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                4228
_reflns_number_total             5327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2539.cif
_cod_data_source_block           I
_cod_original_cell_volume        5153.9(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217708
_cod_database_fobs_code          2217708