A Neutral, Carbene-Stabilized Gold(III) Triazide
Schuh, Esther; Werner, Svenja; Otte, Daniela; Monkowius, Uwe; Mohr, Fabian; Organometallics 35 (2016) 3448–; doi:10.1021/acs.organomet.6b00714

data_4089109
_publ_section_title
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 A Neutral, Carbene-Stabilized Gold(III) Triazide
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_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              3448
_journal_paper_doi               10.1021/acs.organomet.6b00714
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C5 H6 Au Cl2 N11'
_chemical_formula_weight         488.07
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_computing_cell_refinement
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 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
 (compiled Aug 27 2010,11:50:40)
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_computing_data_collection
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 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
 (compiled Aug 27 2010,11:50:40)
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_computing_data_reduction
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 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
 (compiled Aug 27 2010,11:50:40)
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_computing_molecular_graphics
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 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
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_computing_publication_material
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 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.2705
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 1 omega -51.00 -12.00 1.0000 5.0000
 omega____ theta____ kappa____ phi______ frames
 - 17.8225 -77.0000 90.0000 39
 2 omega -50.00 51.00 1.0000 5.0000
 omega____ theta____ kappa____ phi______ frames
 - -19.4631 77.0000 -30.0000 101
 3 omega -59.00 31.00 1.0000 5.0000
 omega____ theta____ kappa____ phi______ frames
 - -19.4631 94.0000 86.0000 90
 4 omega -59.00 31.00 1.0000 5.0000
 omega____ theta____ kappa____ phi______ frames
 - -19.4631 94.0000 -155.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_coefficient_mu    11.796
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_exptl_absorpt_correction_T_min  0.64525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
 (compiled Aug 27 2010,11:50:40)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.507
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
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_refine_diff_density_max         1.803
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
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calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                2619
_reflns_number_total             2883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00714_si_002.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        646.56(6)
_cod_database_code               4089109