(3-Allyloxypicolinato-κ^2^<i>N</i>,<i>O</i>^2^)bis[3,5-difluoro-2-(2-pyridyl)phenyl-κ^2^C^1^,<i>N</i>]iridium(III)
Zhao, Yu-Ling; Meng, Jing; Acta Crystallographica Section E 65 (2009) m1546–m1547; doi:10.1107/S1600536809046479

data_2224302
_publ_section_title
(3-Allyloxypicolinato-\k^2^<i>N</i>,<i>O</i>^2^)bis[3,5-difluoro-2-(2-pyridyl)phenyl-\k^2^C^1^,<i>N</i>]iridium(III)
_journal_coeditor_code           HY2251
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1546
_journal_page_last               m1547
_journal_paper_doi               10.1107/S1600536809046479
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ir (C11 H6 F2 N)2 (C9 H8 N O3)]'
_chemical_formula_moiety         'C31 H20 F4 Ir N3 O3'
_chemical_formula_sum            'C31 H20 F4 Ir N3 O3'
_chemical_formula_weight         750.70
_chemical_name_systematic
;
(3-Allyloxypicolinato-\k^2^<i>N</i>,<i>O</i>^2^)bis[3,5-difluoro-2-(2-
pyridyl)phenyl-\k^2^C^1^,<i>N</i>]iridium(III)
;
_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                 94.107(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.429(4)
_cell_length_b                   9.9117(12)
_cell_length_c                   16.0265(19)
_cell_measurement_reflns_used    7056
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.44
_cell_volume                     5296.6(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14169
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    5.110
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.3048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.724
_refine_diff_density_min         -0.588
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0425P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                4364
_reflns_number_total             5087
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2251.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5296.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224302
_cod_database_fobs_code          2224302