Enhanced Emission and Analyte Sensing by Cinchonine Iridium(III) Cyclometalated Complexes Bearing Bent Diphosphine Chelators
Luo, Shao-Xiong; Wei, Lu; Zhang, Xin-Hai; Lim, Min Hwee; Lin, K. X. Vivian; Yeo, M. H. Valerie; Zhang, Wen-Hua; Liu, Zhi-Pan; Young, David J.; Hor, T. S. Andy; Organometallics 32 (2013) 2908–; doi:10.1021/om400028n

data_4080669
_publ_section_title
;
 Enhanced Emission and Analyte Sensing by Cinchonine Iridium(III)
 Cyclometalated Complexes Bearing Bent Diphosphine Chelators
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2908
_journal_paper_doi               10.1021/om400028n
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         '2(C58 H43 Ir N3 O P2), 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C117 H88 Cl2 F12 Ir2 N6 O2 P6'
_chemical_formula_weight         2479.05
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-11-20 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4035(8)
_cell_length_b                   19.7103(9)
_cell_length_c                   29.7739(14)
_cell_measurement_reflns_used    39076
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.21
_cell_volume                     10800.1(8)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_molecular_graphics    'Ortep3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker ApexII'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            134053
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.7758
_exptl_absorpt_correction_T_min  0.5009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 1996)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.137
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         12403
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+50.3240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                9333
_reflns_number_total             12403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400028n_si_002.cif
_cod_data_source_block           cpx8
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4080669