<i>mer</i>-Bis[2-(1,3-benzothiazol-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>][3-phenyl-5-(2-pyridyl)-1,2,4-triazol-1-ido-κ^2^<i>N</i>^1^,<i>N</i>^5^]iridium(III) deuterochloroform 3.5-solvate
Jones, Peter G.; Freund, Andreas; Weinkauf, Andreas; Kowalsky, Wolfgang; Johannes, Hans-Hermann; Acta Crystallographica Section E 66 (2010) m1088–m1089; doi:10.1107/S1600536810031624

data_2227209
_publ_section_title
;
 <i>mer</i>-Bis[2-(1,3-benzothiazol-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>][3-phenyl-5-(2-pyridyl)-1,2,4-triazol-1-ido-\k^2^<i>N</i>^1^,<i>N</i>^5^]iridium(III)
 deuterochloroform 3.5-solvate
;
_journal_coeditor_code           BT5321
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1088
_journal_page_last               m1089
_journal_paper_doi               10.1107/S1600536810031624
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ir (C13 H9 N4) (C13 H8 N S)2], 3.5C D Cl3'
_chemical_formula_moiety         'C39 H25 Ir N6 S2, 3.5(C D Cl3)'
_chemical_formula_sum            'C42.5 H25 Cl10.5 D3.5 Ir N6 S2'
_chemical_formula_weight         1254.78
_chemical_name_systematic
;
<i>mer</i>-Bis[2-(1,3-benzothiazol-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]{3-
phenyl-5-(2-pyridyl)-1,2,4-triazol-1-ido-
\k^2^<i>N</i>^1^,<i>N</i>^5^}iridium(III) deuterochloroform 3.5-solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                74.045(3)
_cell_angle_beta                 79.247(3)
_cell_angle_gamma                76.002(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7521(4)
_cell_length_b                   13.5592(4)
_cell_length_c                   15.8373(4)
_cell_measurement_reflns_used    31145
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8130
_cell_measurement_theta_min      2.1470
_cell_volume                     2334.80(13)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       \w-scan
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            94997
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    3.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction (2010).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1226
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.880
_refine_diff_density_min         -1.698
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         13407
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0175P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                10433
_reflns_number_total             13407
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5321.cif
_cod_data_source_block           I
_cod_original_cell_volume        2334.80(12)
_cod_original_formula_sum        'C42.5 H25 D3.5 Cl10.5 Ir N6 S2'
_cod_database_code               2227209
_cod_database_fobs_code          2227209