Synthesis and characterization of phosphorescent platinum and iridium complexes with cyclometalated corannulene.
Facendola, John W.; Seifrid, Martin; Siegel, Jay; Djurovich, Peter I.; Thompson, Mark E.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8456–8466; doi:10.1039/c4dt03541k

data_7033965
_publ_section_title
;
 Synthesis and characterization of phosphorescent platinum and iridium
 complexes with cyclometalated corannulene.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8456
_journal_page_last               8466
_journal_paper_doi               10.1039/c4dt03541k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C43 H26 Ir N5, C H2 Cl2'
_chemical_formula_sum            'C44 H28 Cl2 Ir N5'
_chemical_formula_weight         889.81
_chemical_name_common            corpyIrppz2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2014-12-17 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                110.6380(10)
_cell_angle_beta                 104.5780(11)
_cell_angle_gamma                91.2460(11)
_cell_formula_units_Z            2
_cell_length_a                   10.6157(8)
_cell_length_b                   13.0592(10)
_cell_length_c                   13.6102(10)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.4628
_cell_measurement_theta_min      2.2163
_cell_volume                     1696.1(2)
_computing_cell_refinement       'APEX2 v2014.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXTL XL 2014/6 (Bruker AXS)'
_computing_structure_solution    'SHELXTL XS 2013/1 (Bruker AXS)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42296
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    4.136
_exptl_absorpt_correction_T_max  0.40
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2014/4'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.359
_exptl_crystal_size_min          0.276
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+1.2460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                9821
_reflns_number_total             10228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03541k2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7033964--7033965.cif.'
_cod_database_code               7033965
_shelx_res_checksum              15432
_shelx_hkl_checksum              6666