A novel photoluminescent dinuclear phenylquinolyl Ir(II)-Ir(II) complex featuring a m: e1, e2 phenylquinolyl bridge and a head-on dinitrogen ligand
Wei Yang; Songlin Zhang; Yuqiang Ding; Li Shi; Qijun Song; Chemical Communications 47 (2011) 5310–5311; doi:10.1039/c1cc11254f

data_7106341
_publ_section_title
;
 A novel photoluminescent dinuclear phenylquinolyl Ir(II)-Ir(II) complex
 featuring a m: e1, e2 phenylquinolyl bridge and a head-on dinitrogen
 ligand
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              5310
_journal_page_last               5311
_journal_paper_doi               10.1039/c1cc11254f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C45 H29 Ir2 N5'
_chemical_formula_weight         1024.13
_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                 103.640(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.527(3)
_cell_length_b                   19.835(4)
_cell_length_c                   11.011(2)
_cell_measurement_reflns_used    6446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.26
_cell_volume                     3507.7(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18413
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    7.621
_exptl_absorpt_correction_T_max  0.5807
_exptl_absorpt_correction_T_min  0.4151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    conf
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6243
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0276P)^2^+2.6876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                5234
_reflns_number_total             6243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11254f.txt
_cod_data_source_block           081120d1
_cod_original_cell_volume        3507.7(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7106341