Heteroleptic Ir(III) complexes containing both azolate chromophoric chelate and diphenylphosphinoaryl cyclometalates; reactivities, electronic properties and applications.
Lin, Chen-Huey; Chi, Yun; Chung, Min-Wen; Chen, Yi-Ju; Wang, Kang-Wei; Lee, Gene-Hsiang; Chou, Pi-Tai; Hung, Wen-Yi; Chiu, Hao-Chih; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1132–1143; doi:10.1039/c0dt00966k

data_7014579
_publ_section_title
;
 Heteroleptic Ir(III) complexes containing both azolate chromophoric
 chelate and diphenylphosphinoaryl cyclometalates; reactivities,
 electronic properties and applications.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1132
_journal_page_last               1143
_journal_paper_doi               10.1039/c0dt00966k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C60 H49 Cl2 Ir N4 P2'
_chemical_formula_weight         1151.07
_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
_cell_angle_alpha                83.412(1)
_cell_angle_beta                 74.040(1)
_cell_angle_gamma                82.624(1)
_cell_formula_units_Z            2
_cell_length_a                   10.6136(5)
_cell_length_b                   13.8180(6)
_cell_length_c                   17.5871(8)
_cell_measurement_reflns_used    5187
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.35
_cell_volume                     2450.81(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega 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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31716
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.944
_exptl_absorpt_correction_T_max  0.9169
_exptl_absorpt_correction_T_min  0.3207
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.593
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         11214
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0344P)^2^+2.1715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                9908
_reflns_number_total             11214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00966K.TXT
_cod_data_source_block           complex_6b
_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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014579