<i>mer</i>-Bis[3,5-difluoro-2-(2-pyridyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]{5-(2-pyridyl-κ<i>N</i>)-3-[3-(4-vinylbenzyloxy)phenyl]-1,2,4-triazol-1-ido}iridium(III) methanol solvate
Jones, Peter G.; Debeaux, Marc; Weinkauf, Andreas; Hopf, Henning; Kowalsky, Wolfgang; Johannes, Hans-Hermann; Acta Crystallographica Section E 66 (2010) m66–m67; doi:10.1107/S1600536809052726

data_2224790
_publ_section_title
;<i>mer</i>-Bis[3,5-difluoro-2-(2-pyridyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]{5-(2-pyridyl-\k<i>N</i>)-3-[3-(4-vinylbenzyloxy)phenyl]-1,2,4-triazol-1-ido}iridium(III)
 methanol solvate
;
_journal_coeditor_code           TK2595
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m66
_journal_page_last               m67
_journal_paper_doi               10.1107/S1600536809052726
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ir (C11 H6 F2 N)2 (C22 H17 N4 O)], C H4 O'
_chemical_formula_moiety         'C44 H29 F4 Ir N6 O, C H4 O'
_chemical_formula_sum            'C45 H33 F4 Ir N6 O2'
_chemical_formula_weight         957.97
_chemical_melting_point          560
_chemical_name_systematic
;
<i>mer</i>-Bis[3,5-difluoro-2-(2-pyridyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]{5-
(2-pyridyl-\k<i>N</i>)-3-[3-(4-vinylbenzyloxy)phenyl]-1,2,4-triazol-1-
ido}iridium(III) methanol 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                81.7429(14)
_cell_angle_beta                 83.2858(11)
_cell_angle_gamma                69.9647(14)
_cell_formula_units_Z            2
_cell_length_a                   9.89340(10)
_cell_length_b                   12.3039(2)
_cell_length_c                   16.8933(3)
_cell_measurement_reflns_used    25891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.0
_cell_volume                     1906.82(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53102
_diffrn_reflns_theta_full        29.6
_diffrn_reflns_theta_max         29.6
_diffrn_reflns_theta_min         2.0
_exptl_absorpt_coefficient_mu    3.569
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.18
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.93
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         10448
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.93
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.062
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                8442
_reflns_number_total             10448
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2595.cif
_cod_data_source_block           I
_cod_database_code               2224790
_cod_database_fobs_code          2224790