Reactivity of Gold Hydrides: O2 Insertion into the Au-H Bond.
Roşca, Dragoş-Adrian; Fernandez-Cestau, Julio; Hughes, David L.; Bochmann, Manfred; Organometallics 34 (2015) 2098–2101; doi:10.1021/om501165z

data_4085067
_publ_section_title
;
 Reactivity of Gold Hydrides: O2 Insertion into the Au-H Bond.
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2098
_journal_page_last               2101
_journal_paper_doi               10.1021/om501165z
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C54 H72 Au2 N4 O2, C6 H6'
_chemical_formula_structural     'L-Au-O-O-Au-L, C6H6'
_chemical_formula_sum            'C60 H78 Au2 N4 O2'
_chemical_formula_weight         1281.20
_chemical_name_common            'Compound 4.C6H6'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and CrystalClear'
_cell_angle_alpha                90
_cell_angle_beta                 92.122(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3438(11)
_cell_length_b                   19.5250(14)
_cell_length_c                   19.6769(14)
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     5890.9(7)
_computing_cell_refinement
'CrystalClear-SM Expert 3.1 b26 (Rigaku, 2012)'
_computing_data_collection
'CrystalClear-SM Expert 3.1 b26 (Rigaku, 2012)'
_computing_data_reduction
'CrystalClear-SM Expert 3.1 b26 (Rigaku, 2012)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support MiTeGen
_diffrn_radiation_monochromator  Mirrors
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22683
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.071
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    5.017
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 3.1 b26 (Rigaku, 2012)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.772
_refine_diff_density_min         -3.310
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5175
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+304.4013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5024
_reflns_number_total             5175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om501165z_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4085067--4085069.cif.
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_cod_database_code               4085067