Cyclometallated Iridium and Platinum Complexes with Noninnocent Ligands
Bhavna Hirani; Jian Li; Peter I. Djurovich; Muhammed Yousufuddin; Jonas Oxgaard; Petter Persson; Scott R. Wilson; Robert Bau; William A. Goddard; Mark E. Thompson; Inorganic Chemistry 46 (2007) 3865–3875; doi:10.1021/ic061556b

data_4307056
_publ_contact_author
; 
Robert Bau 
University of Southern California 
Chemistry, ACB 101 
810 Downey Way 
Los Angeles, California  90089-0744 
USA 
;
_publ_contact_author_email       bau@usc.edu
_publ_contact_author_fax         '1  213 740 0930'
_publ_contact_author_phone       '1  213 740 2692'
_publ_section_title
;
Cyclometallated Iridium and Platinum Complexes with Noninnocent Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3865
_journal_page_last               3875
_journal_paper_doi               10.1021/ic061556b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C38 H40 Ir N2 O2'
_chemical_formula_sum            'C38 H40 Ir N2 O2'
_chemical_formula_weight         748.92
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2006-07-07   text and data added, srw 
;
_cell_angle_alpha                87.272(2)
_cell_angle_beta                 77.782(2)
_cell_angle_gamma                76.324(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4940(9)
_cell_length_b                   12.8533(12)
_cell_length_c                   12.9951(12)
_cell_measurement_reflns_used    3732
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.28
_cell_volume                     1664.5(3)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2001)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'Bruker Platform/CCD'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ir
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10199
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    4.045
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SAINT/SADABS (Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             750
_exptl_crystal_id                ir
_exptl_crystal_preparation
; 
The data crystal was mounted with the (1 -1 0) scattering planes 
roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                5699
_reflns_number_total             6343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061556bsi20060817_022921.cif
_cod_data_source_block           ir
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4307056