<i>mer</i>-Bis[2-(6-fluoro-3-methylquinoxalin-2-yl-κ<i>N</i>^1^)phenyl][3-phenyl-5-(2-pyridyl-κ<i>N</i>)-1,2,4-triazol-1-yl]iridium(III) dichloromethane disolvate
Jones, Peter G.; Ammermann, Sven; Daniliuc, Constantin; du Mont, Wolf-Walther; Kowalsky, Wolfgang; Johannes, Hans-Hermann; Acta Crystallographica Section E 62 (2006) m2202–m2204; doi:10.1107/S1600536806031680

data_2210118
_publ_section_title
;<i>mer</i>-Bis[2-(6-fluoro-3-methylquinoxalin-2-yl-\k<i>N</i>^1^)phenyl][3-phenyl-5-(2-pyridyl-\k<i>N</i>)-1,2,4-triazol-1-yl]iridium(III)
 dichloromethane disolvate
;
_journal_coeditor_code           BT2165
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2202
_journal_page_last               m2204
_journal_paper_doi               10.1107/S1600536806031680
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ir (C15 H10 F N2)2 (C13 H9 N4)], 2C H2 Cl2'
_chemical_formula_moiety         'C43 H29 F2 Ir N8 , 2C H2 Cl2'
_chemical_formula_sum            'C45 H33 Cl4 F2 Ir N8'
_chemical_formula_weight         1057.79
_chemical_name_systematic
;
 mer-Bis[2-(6-fluoro-3-methylquinoxalin-2-yl-\kN^1^)phenyl][3-phenyl-5-
 (2-pyridyl-\kN)-1,2,4-triazol-1-yl]iridium(III) dichloromethane disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.521(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1184(14)
_cell_length_b                   12.5390(8)
_cell_length_c                   18.2869(12)
_cell_measurement_reflns_used    8722
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4105.7(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85935
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_T_max  0.5823
_exptl_absorpt_correction_T_min  0.5225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         12496
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0282P)^2^+7.1619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                10326
_reflns_number_total             12496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2165.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210118
_cod_database_fobs_code          2210118