Bis[2-(3-methyl-2-pyridyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>](1,1,1-trifluoro-3-thenoylpropan-2-onato-κ^2^<i>O</i>,<i>O</i>')iridium(III) ethyl acetate solvate
Li-Ping Han; Bin Li; Jie Liu; Jun Ying; Acta Crystallographica Section E 63 (2007) m2031–m2032; doi:10.1107/S1600536807031145

data_2214746
_publ_section_title
;Bis[2-(3-methyl-2-pyridyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>](1,1,1-trifluoro-3-thenoylpropan-2-onato-\k^2^<i>O</i>,<i>O</i>')iridium(III)
 ethyl acetate solvate
;
_journal_coeditor_code           HY2069
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2031
_journal_page_last               m2032
_journal_paper_doi               10.1107/S1600536807031145
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ir (C8 H4 F3 O2 S) (C12 H10 N)2] , C4 H8 O2'
_chemical_formula_moiety         'C32 H24 F3 Ir N2 O2 S, C4 H8 O2'
_chemical_formula_sum            'C36 H32 F3 Ir N2 O4 S'
_chemical_formula_weight         837.90
_chemical_name_systematic
;
Bis[2-(3-methyl-2-pyridyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]\
(1,1,1-trifluoro-3-thenoylpropan-2-onato-\k^2^<i>O</i>,<i>O</i>')iridium(III)
ethyl acetate 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           SHELXL97
_cell_angle_alpha                68.8740(10)
_cell_angle_beta                 65.149(2)
_cell_angle_gamma                78.1450(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4070(8)
_cell_length_b                   12.8890(10)
_cell_length_c                   12.899(2)
_cell_measurement_reflns_used    8940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.7
_cell_volume                     1601.9(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8980
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    4.293
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.029
_refine_diff_density_min         -0.984
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6129
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0455P)^2^+1.8469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                5681
_reflns_number_total             6129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2069.cif
_cod_data_source_block           I
_cod_database_code               2214746
_cod_database_fobs_code          2214746