Highly efficient electrochemiluminescence from iridium(III) complexes with 2-phenylquinoline ligand.
Zhou, Yuyang; Li, Wanfei; Yu, Linpo; Liu, Yang; Wang, Xiaomei; Zhou, Ming; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1858–1865; doi:10.1039/c4dt02809k

data_7033188
_publ_section_title
;
 Highly efficient electrochemiluminescence from iridium(III) complexes
 with 2-phenylquinoline ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1858
_journal_page_last               1865
_journal_paper_doi               10.1039/c4dt02809k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C37 H30 Ir N3 O2'
_chemical_formula_sum            'C37 H30 Ir N3 O2'
_chemical_formula_weight         740.84
_chemical_name_systematic        Irpq2acac
_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                 101.5150(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6878(4)
_cell_length_b                   17.3589(7)
_cell_length_c                   17.8512(8)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.52
_cell_volume                     2941.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69649
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    4.578
_exptl_absorpt_correction_T_max  0.3405
_exptl_absorpt_correction_T_min  0.2173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0169
_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^)+(0.0112P)^2^+3.2326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                5680
_reflns_number_total             6007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02809k2.cif
_cod_data_source_block           zhouyy131108_0m_a
_cod_depositor_comments          'Adding full bibliography for 7033188.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7033188