Bis[3,5-difluoro-2-(4-methylpyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>](picolinato-κ^2^<i>N</i>,<i>O</i>)iridium(III) chloroform monosolvate
Kim, Young-Inn; Seo, Hoe-Joo; Yun, Seong-Jae; Song, Young-Kwang; Kim, In-Chan; Kang, Sung Kwon; Acta Crystallographica Section E 67 (2011) m1199–m1200; doi:10.1107/S1600536811030856

data_2231704
_publ_section_title
;
 Bis[3,5-difluoro-2-(4-methylpyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>](picolinato-\k^2^<i>N</i>,<i>O</i>)iridium(III)
 chloroform monosolvate
;
_journal_coeditor_code           TK2773
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1199
_journal_page_last               m1200
_journal_paper_doi               10.1107/S1600536811030856
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ir (C12 H8 F2 N)2 (C6 H4 N O2)], C H Cl3'
_chemical_formula_moiety         'C30 H20 F4 Ir N3 O2, C H Cl3'
_chemical_formula_sum            'C31 H21 Cl3 F4 Ir N3 O2'
_chemical_formula_weight         842.06
_chemical_name_systematic
;
Bis[3,5-difluoro-2-(4-methylpyridin-2-yl)phenyl-
\k^2^<i>C</i>^1^,<i>N</i>](picolinato-\k^2^<i>N</i>,<i>O</i>)iridium(III)
chloroform monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                85.61(4)
_cell_angle_beta                 68.85(5)
_cell_angle_gamma                89.26(3)
_cell_formula_units_Z            4
_cell_length_a                   13.421(2)
_cell_length_b                   15.020(5)
_cell_length_c                   16.291(5)
_cell_measurement_reflns_used    8556
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.44
_cell_volume                     3053.4(18)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54485
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.694
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.758
_refine_diff_density_min         -1.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         11349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+10.7327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                9557
_reflns_number_total             11349
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2773.cif
_cod_data_source_block           I
_cod_original_cell_volume        3053.6(18)
_cod_database_code               2231704
_cod_database_fobs_code          2231704