Gold(I) and Gold(III) Complexes of Cyclic (Alkyl)(amino)carbenes.
Romanov, Alexander S.; Bochmann, Manfred; Organometallics 34 (2015) 2439–2454; doi:10.1021/om501211p

data_4085367
_publ_section_title
;
 Gold(I) and Gold(III) Complexes of Cyclic (Alkyl)(amino)carbenes.
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2439
_journal_page_last               2454
_journal_paper_doi               10.1021/om501211p
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety
'C27 H39 Au Cl3 N, 2(C27 H39 Cl N), 2(Au Cl4)'
_chemical_formula_sum            'C81 H117 Au3 Cl13 N3'
_chemical_formula_weight         2184.53
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.103(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5845(9)
_cell_length_b                   17.7129(5)
_cell_length_c                   18.9015(7)
_cell_measurement_reflns_used    46571
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      32.6009
_cell_measurement_theta_min      2.9082
_cell_volume                     8432.9(5)
_computing_cell_refinement
;                                                        
CrysAlisPro, Agilent Technologies,                       
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)                          
;
_computing_data_collection
;                                                        
CrysAlisPro, Agilent Technologies,                       
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)                          
;
_computing_data_reduction
;                                                        
CrysAlisPro, Agilent Technologies,                       
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)                          
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 1997)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;                                             
 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
;
_diffrn_measurement_method       'Thin slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            127234
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    5.662
_exptl_absorpt_correction_T_max  0.3559
_exptl_absorpt_correction_T_min  0.1679
_exptl_absorpt_correction_type   multi-scan
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;                                                             
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66
 Empirical absorption correction using spherical harmonics,   
  implemented in SCALE3 ABSPACK scaling algorithm.            
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.902
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         16555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+36.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                14826
_reflns_number_total             16555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om501211p_si_002.cif
_cod_data_source_block           20b_24_[AdCAAC-Cl]AuCl4_AdCAACAuCl3
_cod_depositor_comments
;
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 

 Adding full bibliography for 4085360--4085377.cif.

 Adding full bibliography for 4085360--4085377.cif.
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_cod_database_code               4085367