(4,4'-Dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis[2-(2-pyridyl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^]iridium(III) hexafluoridophosphate
Li-Ping Han; Bin Li; Jun Ying; Acta Crystallographica Section E 63 (2007) m3133–m3133; doi:10.1107/S1600536807059314

data_2216245
_publ_section_title
;(4,4'-Dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis[2-(2-pyridyl)phenyl-\k^2^<i>N</i>,<i>C</i>^1^]iridium(III)
 hexafluoridophosphate
;
_journal_coeditor_code           BG2132
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3133
_journal_page_last               m3133
_journal_paper_doi               10.1107/S1600536807059314
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ir (C11 H8 N)2 (C12 H12 N2)] P F6'
_chemical_formula_moiety         'C34 H28 Ir N4, F6 P '
_chemical_formula_sum            'C34 H28 F6 Ir N4 P'
_chemical_formula_weight         829.77
_chemical_name_systematic
;
(4,4'-Dimethyl-2,2'-bipyridine-\k^2^N,N')bis[2-(2-pyridyl)phenyl-
\k^2^N,C]iridium(III) hexafluoridophosphate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5020(9)
_cell_length_b                   13.0490(9)
_cell_length_c                   19.1980(13)
_cell_measurement_reflns_used    5760
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.9
_cell_volume                     3131.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17622
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    4.381
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.764
_refine_ls_abs_structure_details 'Flack (1983), 2663 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.024(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6124
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0242P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                5760
_reflns_number_total             6124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2132.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2216245
_cod_database_fobs_code          2216245