A New Framework of a Heteroleptic Iridium(III)‒Carbene Complex as a Triplet Emitting Material
Wiegmann, Björn; Jones, Peter G.; Wagenblast, Gerhard; Lennartz, Christian; Münster, Ingo; Metz, Stefan; Kowalsky, Wolfgang; Johannes, Hans-Hermann; Organometallics 31 (2012) 5223–; doi:10.1021/om300458f

data_4078850
_publ_section_title
;
 A New Framework of a Heteroleptic Iridium(III)--Carbene Complex as a
 Triplet Emitting Material
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              5223
_journal_paper_doi               10.1021/om300458f
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C49 H40 Cl3 F2 Ir N7'
_chemical_formula_weight         1063.43
_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                98.609(3)
_cell_angle_beta                 100.840(3)
_cell_angle_gamma                98.216(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5540(3)
_cell_length_b                   14.2139(5)
_cell_length_c                   17.0434(6)
_cell_measurement_reflns_used    25521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2113
_cell_measurement_theta_min      2.2004
_cell_volume                     2212.43(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            90534
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    3.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
Two areas of significant residual electron density were tentatively
identified as a disordered dichloromethane molecule and half a
hexane (the latter over an inversion centre) but could not be refined
satisfactorily. For this reason the program SQUEEZE (part of the
PLATON suite: A. L. Spek, University of Utrecht, Netherlands) was
used to remove mathematically the effects of the solvent. The chemical
composition and derived parameters correspond to this
solvent content. Reflections below ca. 9 degrees in two-theta were
omitted from the refinement.
;
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         10786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0322P)^2^+1.2635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                9780
_reflns_number_total             10786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300458f_si_003.cif
_cod_data_source_block           irope
_cod_depositor_comments
;
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_cell_volume        2212.42(13)
_cod_database_code               4078850