Crystal structure of (2,2'-bipyridyl)[2,6-bis(1-butyl-1<i>H</i>-benzimidazol-2-yl)pyridine]chloridoiridium(III) trifluoromethanesulfonate
Smith, Victoria I.; Nozari, Mohammad; Zeller, Matthias; Addison, Anthony W.; Acta Crystallographica Section E 73 (2017) 127–132; doi:10.1107/S205698901700010X

data_2242008
_publ_section_title
;
 Crystal structure of
 (2,2'-bipyridyl)[2,6-bis(1-butyl-1<i>H</i>-benzimidazol-2-yl)pyridine]chloridoiridium(III)
 trifluoromethanesulfonate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              127
_journal_page_last               132
_journal_paper_doi               10.1107/S205698901700010X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Ir (C27 H29 N5) Cl (C10 H8 N2)] (C F3 O3 S)2'
_chemical_formula_moiety         'C37 H37 Cl Ir N7, 2(C F3 O3 S)'
_chemical_formula_sum            'C39 H37 Cl F6 Ir N7 O6 S2'
_chemical_formula_weight         1105.52
_chemical_name_systematic
'(2,2'-Bipyridyl)[2,6-bis(1-butyl-1<i>H</i>-benzimidazol-2-yl)pyridine]chloridoiridium(III) trifluoromethanesulfonate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.530(2)
_cell_angle_beta                 96.3822(16)
_cell_angle_gamma                110.8357(15)
_cell_formula_units_Z            2
_cell_length_a                   10.7731(6)
_cell_length_b                   13.1932(6)
_cell_length_c                   17.0021(9)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5003
_cell_measurement_theta_min      2.4180
_cell_volume                     2131.96(19)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2  (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>SHELXL-2014/7</i> (Sheldrick, 2015)
;
_computing_publication_material
;
<i>SHELXL-2014/7</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL-2014/7</i> (Sheldrick, 2015) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32148
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.527
_diffrn_reflns_theta_min         2.179
_exptl_absorpt_coefficient_mu    3.373
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.088
_refine_diff_density_max         3.368
_refine_diff_density_min         -1.912
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         12026
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0341P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                9498
_reflns_number_total             12026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5464sup1.cif
_cod_data_source_block           I
_cod_database_code               2242008
_shelx_hkl_checksum              1798
_shelx_res_checksum              94865
_cod_database_fobs_code 2242008