<i>mer</i>-[3-Phenyl-5-(2-pyridyl-κ<i>N</i>)-1,2,4-triazol-1-ido-κ<i>N</i>^1^]bis(2-quinolylphenyl-κ^2^<i>C</i>^1^,<i>N</i>)iridium(III) deuterochloroform disolvate
Jones, Peter G.; Freund, Andreas; Debeaux, Marc; Kowalsky, Wolfgang; Johannes, Hans-Hermann; Acta Crystallographica Section E 66 (2010) m1408–m1409; doi:10.1107/S1600536810038596

data_2227245
_publ_section_title
;
 <i>mer</i>-[3-Phenyl-5-(2-pyridyl-\k<i>N</i>)-1,2,4-triazol-1-ido-\k<i>N</i>^1^]bis(2-quinolylphenyl-\k^2^<i>C</i>^1^,<i>N</i>)iridium(III)
 deuterochloroform disolvate
;
_journal_coeditor_code           BT5363
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1408
_journal_page_last               m1409
_journal_paper_doi               10.1107/S1600536810038596
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ir (C13 H9 N4) (C15 H10 N)2], 2C D Cl3'
_chemical_formula_moiety         'C43 H29 Ir N6, 2(C D Cl3)'
_chemical_formula_sum            'C45 H29 Cl6 D2 Ir N6'
_chemical_formula_weight         1062.67
_chemical_name_systematic
;
<i>mer</i>-[3-Phenyl-5-(2-pyridyl-\k<i>N</i>)-1,2,4-triazol-1-ido-
\k<i>N</i>^1^]bis(2-quinolylphenyl-\k^2^<i>C</i>^1^,<i>N</i>)iridium(III)
deuterochloroform disolvate
;
_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                81.493(4)
_cell_angle_beta                 81.509(4)
_cell_angle_gamma                85.193(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1399(3)
_cell_length_b                   12.4430(5)
_cell_length_c                   17.6762(6)
_cell_measurement_reflns_used    26610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8053
_cell_measurement_theta_min      2.1566
_cell_volume                     1962.42(12)
_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) and PLATON (Spek, 2009)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78670
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    3.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9739
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                8125
_reflns_number_total             9739
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5363.cif
_cod_data_source_block           I
_cod_original_cell_volume        1962.41(12)
_cod_original_formula_sum        'C45 H29 D2 Cl6 Ir N6'
_cod_database_code               2227245
_cod_database_fobs_code          2227245