A N-heterocyclic carbene gold hydroxide complex: a golden synthon
Gaillard, Sylvain; Slawin, Alexandra M. Z.; Nolan, Steven P.; Chemical Communications 46 (2010) 2742–; doi:10.1039/c0cc00018c

data_7105458
_publ_section_title
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 A N-heterocyclic carbene gold hydroxide complex: a golden synthon
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              2742
_journal_paper_doi               10.1039/c0cc00018c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C32 H43 Au N2 O4'
_chemical_formula_sum            'C32 H43 Au N2 O4'
_chemical_formula_weight         716.65
_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                79.63(3)
_cell_angle_beta                 89.03(3)
_cell_angle_gamma                66.719(16)
_cell_formula_units_Z            2
_cell_length_a                   9.218(3)
_cell_length_b                   10.0459(15)
_cell_length_c                   18.472(6)
_cell_measurement_reflns_used    5599
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6036
_cell_measurement_theta_min      2.2458
_cell_volume                     1542.8(8)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.1455
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9756
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    4.804
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.066
_refine_diff_density_min         -3.372
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5448
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.124
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1832
_reflns_number_gt                4623
_reflns_number_total             5448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00018c.txt
_cod_data_source_block           snsg24
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1542.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105458