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_4089110
_publ_section_title
;
 A Neutral, Carbene-Stabilized Gold(III) Triazide
;
_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_moiety         '0.5(C14 H18 Au2 Cl4 N12 S2)'
_chemical_formula_sum            'C7 H9 Au Cl2 N6 S'
_chemical_formula_weight         477.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-12
_audit_creation_method
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0461(6)
_cell_length_b                   6.7554(6)
_cell_length_c                   23.9279(16)
_cell_measurement_reflns_used    1690
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.2402
_cell_measurement_theta_min      3.0449
_cell_volume                     1300.59(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details
;
  1 omega   33.00   61.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8225   77.0000 -120.0000 28

  2 omega  -78.00    6.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4631  -37.0000  120.0000 84

  3 omega  -78.00  -42.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4631  179.0000 -120.0000 36
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0247646000
_diffrn_orient_matrix_UB_12      -0.0449033000
_diffrn_orient_matrix_UB_13      -0.0254746000
_diffrn_orient_matrix_UB_21      -0.0615987000
_diffrn_orient_matrix_UB_22      0.0739930000
_diffrn_orient_matrix_UB_23      -0.0035860000
_diffrn_orient_matrix_UB_31      0.0582385000
_diffrn_orient_matrix_UB_32      0.0592895000
_diffrn_orient_matrix_UB_33      -0.0146792000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3836
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         29.305
_diffrn_reflns_theta_min         3.051
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.159
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1363
_reflns_number_total             1644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00714_si_002.cif
_cod_data_source_block           esc153
_cod_original_cell_volume        1300.58(17)
_cod_database_code               4089110
_chemical_oxdiff_formula         C7H9N6Cl2S1Au1
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H4C(0.5) H4A(0.5) H4B(0.5) H7A(0.5) H7B(0.5) H7C(0.5) H5A(0.5)
 H5B(0.5) H5C(0.5)
3.a Idealised Me refined as rotating group:
 C4(H4C,H4A,H4B), C7(H7A,H7B,H7C), C5(H5A,H5B,H5C)
;
_shelx_res_checksum              80671
_shelx_hkl_checksum              35690
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2010-10-11
_olex2_submission_special_instructions 'No special instructions were received'