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_4085375
_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         '0.5(C H2 Cl2), C27 H39 Au Br N'
_chemical_formula_sum            'C27.5 H40 Au Br Cl N'
_chemical_formula_weight         696.95
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_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           2
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_cell_angle_alpha                101.567(3)
_cell_angle_beta                 95.239(4)
_cell_angle_gamma                94.139(3)
_cell_formula_units_Z            4
_cell_length_a                   11.1986(4)
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_cell_measurement_reflns_used    13137
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      32.6549
_cell_measurement_theta_min      2.9727
_cell_volume                     2663.31(17)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,                       
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)                          
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,                       
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)                          
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,                       
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)                          
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_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 1997)'
_computing_publication_material
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_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_number            45748
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    7.140
_exptl_absorpt_correction_T_max  0.2905
_exptl_absorpt_correction_T_min  0.1578
_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,    
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         12865
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_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+2.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                10658
_reflns_number_total             12865
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om501211p_si_002.cif
_cod_data_source_block           AdCAACAuBr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_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.
;
_cod_database_code               4085375