Aqua(benzamidato-κ<i>N</i>)bis[3,5-difluoro-2-(pyridin-2-yl)phenyl-κ<i>C</i>^1^]iridium(III) methanol monosolvate
Zhang, Songlin; Wu, Feng; Ding, Yuqiang; Acta Crystallographica Section E 68 (2012) m310–; doi:10.1107/S1600536812005922

data_2233729
_publ_section_title
;
 Aqua(benzamidato-\k<i>N</i>)bis[3,5-difluoro-2-(pyridin-2-yl)phenyl-\k<i>C</i>^1^]iridium(III)
 methanol monosolvate
;
_journal_coeditor_code           BR2185
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m310
_journal_paper_doi               10.1107/S1600536812005922
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ir (C11 H6 F2 N)2 (C7 H6 N O) (H2 O)], C H4 O'
_chemical_formula_moiety         'C29 H20 F4 Ir N3 O2, C H3 O H'
_chemical_formula_sum            'C30 H24 F4 Ir N3 O3'
_chemical_formula_weight         742.74
_chemical_name_systematic
;
Aqua(benzamidato-\k<i>N</i>)bis[3,5-difluoro-2-(pyridin-2-yl)phenyl-
\k<i>C</i>^1^]iridium(III) methanol monosolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.391(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.544(4)
_cell_length_b                   11.6258(12)
_cell_length_c                   20.247(3)
_cell_measurement_reflns_used    11541
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5374.5(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14977
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.039
_exptl_absorpt_correction_T_max  0.3776
_exptl_absorpt_correction_T_min  0.2791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.196
_refine_diff_density_min         -1.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0407P)^2^+26.4741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                5277
_reflns_number_total             6122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2185.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233729
_cod_database_fobs_code          2233729