Mono- and Dinuclear Cationic Iridium(III) Complexes Bearing a 2,5-Dipyridylpyrazine (2,5-dpp) Ligand
Loïc Donato; Catherine E. McCusker; Felix N. Castellano; Eli Zysman-Colman; Inorganic Chemistry 52 (2013) 8495–8504; doi:10.1021/ic400478d

data_4335532
_publ_section_title
;
 Mono- and Dinuclear Cationic Iridium(III) Complexes Bearing a
 2,5-Dipyridylpyrazine (2,5-dpp) Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8495
_journal_page_last               8504
_journal_paper_doi               10.1021/ic400478d
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H26 F6 Ir1 N6 P1'
_chemical_formula_sum            'C38 H29 F6 Ir N7 P'
_chemical_formula_weight         920.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-08-30T09:54:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.8140(10)
_cell_angle_beta                 71.0750(10)
_cell_angle_gamma                83.0150(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1497(5)
_cell_length_b                   12.5085(6)
_cell_length_c                   13.6122(7)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      70.1797
_cell_measurement_theta_min      3.6645
_cell_measurement_wavelength     1.54186
_cell_volume                     1731.71(14)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.498265E-2
_diffrn_orient_matrix_UB_12      -0.223332E-1
_diffrn_orient_matrix_UB_13      -0.666288E-1
_diffrn_orient_matrix_UB_21      0.154831E-1
_diffrn_orient_matrix_UB_22      -0.790914E-1
_diffrn_orient_matrix_UB_23      0.349461E-1
_diffrn_orient_matrix_UB_31      -0.934855E-1
_diffrn_orient_matrix_UB_32      -0.109116E-1
_diffrn_orient_matrix_UB_33      0.02701
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7976
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         70.38
_diffrn_reflns_theta_min         3.66
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    8.537
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.025
_refine_diff_density_max         3.612
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.6676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                5871
_reflns_number_total             6051
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic400478d_si_002_1.cif
_cod_data_source_block           cu_colman_ldi59_0m
_cod_database_code               4335532