Dissymmetric gold(I) N-heterocyclic carbene complexes: a key unexpected structural parameter for highly efficient catalysts in the addition of alcohols to internal alkynes.
Bouhrara, Mohamed; Jeanneau, Erwan; Veyre, Laurent; Copéret, Christophe; Thieuleux, Chloé; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2995–2999; doi:10.1039/c0dt00932f

data_7015083
_publ_section_title
;
 Dissymmetric gold(I) N-heterocyclic carbene complexes: a key
 unexpected structural parameter for highly efficient catalysts in the
 addition of alcohols to internal alkynes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2995
_journal_page_last               2999
_journal_paper_doi               10.1039/c0dt00932f
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C19 H20 Au1 Cl1 N2'
_chemical_formula_sum            'C19 H20 Au Cl N2'
_chemical_formula_weight         508.80
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-01-26
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                90
_cell_angle_beta                 119.3890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4696(2)
_cell_length_b                   11.5952(2)
_cell_length_c                   9.5469(2)
_cell_measurement_reflns_used    2284
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.679
_cell_volume                     913.36(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3881
_diffrn_reflns_theta_full        27.312
_diffrn_reflns_theta_max         27.870
_diffrn_reflns_theta_min         1.756
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.200
_exptl_absorpt_correction_T_max  0.14
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor,1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.243
_refine_diff_density_max         0.89
_refine_diff_density_min         -1.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2724
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.0010150
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 1.02P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0571
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0571
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_gt                3785
_reflns_number_total             3881
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0225
_oxford_refine_ls_scale          0.19082(8)
_oxford_reflns_number_all        3873
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'import in P 2/c'
_cod_data_source_file            c0dt00932f.txt
_cod_data_source_block           1
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 c 1 '
_cod_original_formula_sum        'C19 H20 Au1 Cl1 N2'
_cod_database_code               7015083