Luminescent biscyclometalated arylpyridine iridium(III) complexes with 4,4'-bi-1,2,3-triazolyl ancillary ligands.
Welby, Christine E.; Gilmartin, Luke; Marriott, Ryan R.; Zahid, Adam; Rice, Craig R.; Gibson, Elizabeth A.; Elliott, Paul I. P.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13527–13536; doi:10.1039/c3dt51284c

data_7023403
_publ_section_title
;
 Luminescent biscyclometalated arylpyridine iridium(III) complexes with
 4,4'-bi-1,2,3-triazolyl ancillary ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13527
_journal_page_last               13536
_journal_paper_doi               10.1039/c3dt51284c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C40 H32 F6 Ir N8 P'
_chemical_formula_weight         961.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                78.7460(10)
_cell_angle_beta                 87.4290(10)
_cell_angle_gamma                64.5270(10)
_cell_formula_units_Z            4
_cell_length_a                   13.0144(7)
_cell_length_b                   13.3032(8)
_cell_length_c                   24.2891(15)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.91
_cell_measurement_theta_min      2.8
_cell_volume                     3719.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            85742
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_T_max  0.5245
_exptl_absorpt_correction_T_min  0.3571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         22663
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0175P)^2^+3.8743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                18570
_reflns_number_total             22663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51284c.txt
_cod_data_source_block           mo_rmm012_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7023403