Bis[2-(1,3-benzothiazol-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>][1,3-bis(4-bromophenyl)propane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>']iridium(III)
Kim, Young-Inn; Yun, Seong-Jae; Kang, Sung Kwon; Acta Crystallographica Section E 69 (2013) m443–; doi:10.1107/S1600536813018394

data_2238374
_publ_section_title
;
 Bis[2-(1,3-benzothiazol-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>][1,3-bis(4-bromophenyl)propane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>']iridium(III)
;
_journal_coeditor_code           IS5287
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m443
_journal_paper_doi               10.1107/S1600536813018394
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ir (C15 H9 Br2 O2) (C13 H8 N S)2]'
_chemical_formula_moiety         'C41 H25 Br2 Ir N2 O2 S2'
_chemical_formula_sum            'C41 H25 Br2 Ir N2 O2 S2'
_chemical_formula_weight         993.77
_chemical_name_systematic
Bis[2-(1,3-benzothiazol-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>][1,3-bis(4-bromophenyl)propane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>']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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.28(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.888(4)
_cell_length_b                   12.689(3)
_cell_length_c                   17.143(5)
_cell_measurement_reflns_used    6529
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.27
_cell_volume                     3400.6(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.067
_exptl_absorpt_coefficient_mu    6.44
_exptl_absorpt_correction_T_max  0.365
_exptl_absorpt_correction_T_min  0.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+6.8133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                3623
_reflns_number_total             4079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5287.cif
_cod_data_source_block           I
_cod_original_cell_volume        3400.8(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238374
_cod_database_fobs_code          2238374