Gold Complexes with Tridentate Cyclometalating and NHC Ligands: A Search for New Photoluminescent Gold(III) Compounds
Herbst, Annika; Bronner, Catherine; Dechambenoit, Pierre; Wenger, Oliver S.; Organometallics 32 (2013) 1807–; doi:10.1021/om301226b

data_4080418
_publ_section_title
;
 Gold Complexes with Tridentate Cyclometalating and NHC Ligands: A Search
 for New Photoluminescent Gold(III) Compounds
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1807
_journal_paper_doi               10.1021/om301226b
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C31 H37 Au2 Cl2 I4 N5, C4 H10 O'
_chemical_formula_sum            'C35 H47 Au2 Cl2 I4 N5 O'
_chemical_formula_weight         1526.21
_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                63.634(12)
_cell_angle_beta                 74.490(15)
_cell_angle_gamma                67.662(8)
_cell_formula_units_Z            2
_cell_length_a                   12.259(4)
_cell_length_b                   14.301(4)
_cell_length_c                   15.770(6)
_cell_measurement_reflns_used    7746
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.60
_cell_volume                     2275.0(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  'WINGX (Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'AUTOSTRUCTURE (Bruker)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            113343
_diffrn_reflns_theta_full        30.27
_diffrn_reflns_theta_max         30.27
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    9.305
_exptl_absorpt_correction_T_max  0.7677
_exptl_absorpt_correction_T_min  0.1149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.942
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         13439
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0553P)^2^+8.1565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                10319
_reflns_number_total             13439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301226b_si_002.cif
_cod_data_source_block           '[(AuI2Cl)2(L3)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2274.9(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080418