Synthesis and Characterization of Silver(I), Gold(I), and Gold(III) Complexes Bearing Amino-Functionalized N-Heterocyclic Carbenes
Topf, Christoph; Hirtenlehner, Christa; Zabel, Manfred; List, Manuela; Fleck, Michel; Monkowius, Uwe; Organometallics 30 (2011) 2755–; doi:10.1021/om2000713

data_4064377
_publ_section_title
;
 Synthesis and Characterization of Silver(I), Gold(I), and Gold(III)
 Complexes Bearing Amino-Functionalized N-Heterocyclic Carbenes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2755
_journal_paper_doi               10.1021/om2000713
_journal_volume                  30
_journal_year                    2011
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C12 H24 Au Br2 Cl N3, Cl'
_chemical_formula_sum            'C12 H24 Au Br2 Cl2 N3'
_chemical_formula_weight         638.01
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.071(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6554(11)
_cell_length_b                   26.780(3)
_cell_length_c                   13.8517(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    297
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.07
_cell_volume                     3913.5(8)
_computing_cell_refinement       'STOE (1998)'
_computing_data_collection       'STOE (1998)'
_computing_data_reduction        'STOE (1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      297(1)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'STOE-IPDS diffractometer'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18322
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.88
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.870
_exptl_absorpt_correction_T_max  0.2738
_exptl_absorpt_correction_T_min  0.0738
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'analytical from crystal shape (X-SHAPE, X-RED. STOE, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.801
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0823P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                2794
_reflns_number_total             4126
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2000713_si_002.cif
_cod_data_source_block           i074_complex4bHCl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4064377