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_4080414
_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         'C32 H37 Au Cl N4, Au Cl4'
_chemical_formula_sum            'C32 H37 Au2 Cl5 N4'
_chemical_formula_weight         1048.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.3108(13)
_cell_length_b                   28.3108(13)
_cell_length_c                   8.6035(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.27
_cell_volume                     6895.7(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            87206
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    8.917
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.4142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3999
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.204
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0544P)^2^+47.5751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                4537
_reflns_number_total             6336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301226b_si_002.cif
_cod_data_source_block           '[AuL1Cl][AuCl4]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 

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_sg_symbol_H-M      'P4(2)/n  '
_cod_database_code               4080414