Cationic iridium(III) complexes bearing a bis(triazole) ancillary ligand.
Donato, Loïc; Abel, Philippe; Zysman-Colman, Eli; Dalton transactions (Cambridge, England : 2003) 42 (2013) 8402–8412; doi:10.1039/c3dt50334h

data_7022941
_publ_section_title
;
 Cationic iridium(III) complexes bearing a bis(triazole) ancillary ligand.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8402
_journal_page_last               8412
_journal_paper_doi               10.1039/c3dt50334h
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C50 H39 Cl6 F10 Ir1 N6 P1'
_chemical_formula_sum            'C50 H38 Cl6 F10 Ir N12 P'
_chemical_formula_weight         1432.79
_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             2013-01-23T15:58:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                116.212(4)
_cell_angle_beta                 93.122(4)
_cell_angle_gamma                98.548(5)
_cell_formula_units_Z            2
_cell_length_a                   12.729(2)
_cell_length_b                   15.350(3)
_cell_length_c                   15.924(3)
_cell_measurement_reflns_used    9174
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.509
_cell_measurement_theta_min      2.9348
_cell_measurement_wavelength     0.71073
_cell_volume                     2735.0(9)
_computing_cell_refinement       'SAINT V8.27B 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    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.827
_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      -0.445336E-1
_diffrn_orient_matrix_UB_12      0.466977E-1
_diffrn_orient_matrix_UB_13      -0.432044E-2
_diffrn_orient_matrix_UB_21      0.517032E-1
_diffrn_orient_matrix_UB_22      0.57038E-1
_diffrn_orient_matrix_UB_23      0.508682E-1
_diffrn_orient_matrix_UB_31      0.420958E-1
_diffrn_orient_matrix_UB_32      0.651727E-2
_diffrn_orient_matrix_UB_33      -0.488319E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18446
_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        25
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         2
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.846
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.738
_refine_diff_density_min         -2.308
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         13963
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+22.4649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                12126
_reflns_number_total             13963
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt50334h.txt
_cod_data_source_block           mo_colman_ldi_73_b_0m
_cod_original_cell_volume        2735.1(8)
_cod_database_code               7022941