Sequential Construction Strategy for Rational Design of Luminescent Iridacycles
Xu, Hui; Huang, Zi-Ao; Guo, Xugeng; Yang, Yuhui; Hua, Yuhui; Cao, Zexing; Li, Shunhua; Xia, Haiping; Organometallics 34 (2015) 4229–; doi:10.1021/acs.organomet.5b00652

data_4087855
_publ_section_title
;
 Sequential Construction Strategy for Rational Design of Luminescent
 Iridacycles
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4229
_journal_paper_doi               10.1021/acs.organomet.5b00652
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C66 H52 Cl2 Ir P3, C1.50 H1.50 Cl4.50'
_chemical_formula_sum            'C67.5 H53.5 Cl6.5 Ir P3'
_chemical_formula_weight         1380.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 106.4900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2267(9)
_cell_length_b                   12.0778(5)
_cell_length_c                   24.5724(10)
_cell_measurement_reflns_used    29858
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.04
_cell_measurement_theta_min      6.03
_cell_volume                     6325.1(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40387
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.501
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2346
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2764
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.957
_refine_diff_density_min         -2.105
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10768
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0471
_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^)+(0.1460P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1786
_reflns_number_gt                9106
_reflns_number_total             10768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00652_si_003.cif
_cod_data_source_block           Complex_6
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C67.50 H53.50 Cl6.50 Ir P3'
_cod_database_code               4087855