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_4080668
_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_sum            'C105 H82 Cl2 F12 Ir2 N4 O2 P6'
_chemical_formula_weight         2300.87
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                   20.9513(16)
_cell_length_b                   20.9513(16)
_cell_length_c                   41.583(7)
_cell_measurement_reflns_used    986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.39
_cell_volume                     18253(4)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            65345
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  0.7431
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9136
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.287
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10500
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0413P)^2^+69.5439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                9068
_reflns_number_total             10500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400028n_si_002.cif
_cod_data_source_block           cpx7
_cod_original_cell_volume        18253(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4080668