Iridium Luminophore Complexes for Unimolecular Oxygen Sensors
Maria C. DeRosa; Derek J. Hodgson; Gary D. Enright; Brian Dawson; Christopher E. B. Evans; Robert J. Crutchley; Journal of the American Chemical Society 126 (2004) 7619–7626; doi:10.1021/ja049872h

data_4112693
_publ_section_title
;
 Iridium Luminophore Complexes for Unimolecular Oxygen Sensors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7619
_journal_page_last               7626
_journal_paper_doi               10.1021/ja049872h
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C48 H45 Cl2 Ir N4 O7 S2'
_chemical_formula_weight         1117.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 124.9780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5249(9)
_cell_length_b                   17.4530(11)
_cell_length_c                   22.1208(14)
_cell_measurement_temperature    173(2)
_cell_volume                     4594.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57453
_diffrn_reflns_theta_full        29.62
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    3.169
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.781
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         12904
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.168
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+4.1435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                8912
_reflns_number_total             12904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049872hsi20040108_030425.cif
_cod_data_source_block           p21c
_cod_database_code               4112693