Emissive Metallomesogens Based on 2-Phenylpyridine Complexes of Iridium(III)
Amedeo Santoro; Anton M. Prokhorov; Valery N. Kozhevnikov; Adrian C. Whitwood; Bertrand Donnio; J. A. Gareth Williams; Duncan W. Bruce; Journal of the American Chemical Society 133 (2011) 5248–5251; doi:10.1021/ja201245s

data_4105925
_publ_contact_author_address
;Department of Chemistry
University of York
Heslington
YORK
YO10 5DD
UK    
;
_publ_contact_author_email       db519@york.ac.uk
_publ_contact_author_name        'Professor Duncan W. Bruce'
_publ_contact_author_phone       '+44 1904 434085'
_publ_section_title
;
 Emissive Metallomesogens Based on 2-Phenylpyridine Complexes of
 Iridium(III)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5248
_journal_page_last               5251
_journal_paper_doi               10.1021/ja201245s
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
'C40 H38 Cl Ir N2 O5 S, 0.14(C H Cl3), 0.24(C H Cl3) 0.62(C3 H6 O)'
_chemical_formula_sum            'C42.24 H42.1 Cl2.14 Ir N2 O5.62 S'
_chemical_formula_weight         967.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            8
_cell_length_a                   28.8523(15)
_cell_length_b                   17.1852(9)
_cell_length_c                   15.6207(8)
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.26
_cell_volume                     7745.3(7)
_computing_cell_refinement       'Bruker SMART'
_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      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            76007
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    3.699
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10; (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       needle
_exptl_crystal_F_000             3871
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.666
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         9627
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0320P)^2^+17.4792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                7156
_reflns_number_total             9627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja201245s_si_001.cif
_cod_data_source_block           dwb0835a
_cod_original_formula_sum        'C42.24 H42.10 Cl2.14 Ir N2 O5.62 S'
_cod_database_code               4105925