Dinuclear gold(i) and gold(iii) complexes of bridging functionalized bis(N-heterocyclic carbene) ligands: synthesis, structural, spectroscopic and electrochemical characterizations
Jean-Baptiste dit Dominique, François; Gornitzka, Heinz; Sournia-Saquet, Alix; Hemmert, Catherine; Dalton Transactions  (2009) 340–352; doi:10.1039/b809943j

data_7000279
_publ_section_title
;
 Dinuclear gold(i) and gold(iii) complexes of bridging functionalized
 bis(N-heterocyclic carbene) ligands: synthesis, structural,
 spectroscopic and electrochemical characterizations
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              340
_journal_page_last               352
_journal_paper_doi               10.1039/b809943j
_journal_year                    2009
_chemical_formula_sum            'C30 H48 Au2 Br2 N8 O4'
_chemical_formula_weight         1138.52
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.5387(3)
_cell_length_b                   18.5387(3)
_cell_length_c                   30.0782(6)
_cell_measurement_reflns_used    5702
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      2.63
_cell_volume                     8952.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0688
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23037
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    9.416
_exptl_absorpt_correction_T_max  0.6503
_exptl_absorpt_correction_T_min  0.2546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.20
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_refine_diff_density_max         1.738
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_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0350P)^2^+246.9595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                3050
_reflns_number_total             3378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809943j.txt
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      R32
_cod_database_code               7000279