Studies on gold-nitrone systems.
Jónsson, Helgi Freyr; Fiksdahl, Anne; Dalton transactions (Cambridge, England : 2003) 48 (2018) 142–149; doi:10.1039/c8dt04254c

data_7048162
_publ_section_title
;
 Studies on gold-nitrone systems.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              142
_journal_page_last               149
_journal_paper_doi               10.1039/c8dt04254c
_journal_volume                  48
_journal_year                    2018
_chemical_formula_moiety         'C32 H41 Au N3 O, F6 Sb'
_chemical_formula_sum            'C32 H41 Au F6 N3 O Sb'
_chemical_formula_weight         916.39
_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
_audit_block_doi                 10.5517/ccdc.csd.cc1nzmy6
_audit_creation_date             2016-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-05-09 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.7790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3868(9)
_cell_length_b                   16.4862(11)
_cell_length_c                   15.8416(10)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.220
_cell_measurement_theta_min      25.242
_cell_volume                     3445.4(4)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Diamond v4.0.1 (Brandenburg, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON100 area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80949
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.661
_diffrn_reflns_theta_min         2.220
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2014/5 (Bruker,2016) was used for absorption correction.
 
82327 Corrected reflections written to file mo_HFJ_107plate_0m.hkl
 Estimated minimum and maximum transmission:  0.5598  0.7464
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.2000

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.7464
_exptl_transmission_factor_min   0.5598
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         12609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+3.5787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10966
_reflns_number_total             12609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04254c2.cif
_cod_data_source_block           hfj-107-plate
_cod_depositor_comments
'Adding full bibliography for 7048160--7048168.cif.'
_cod_database_code               7048162
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00S(0.5) H00A(0.5) C016(0.5) H01J(0.5) H01K(0.5) H01L(0.5)
 C017(0.5) H01M(0.5) H01N(0.5) H01O(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
 C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5)
3.a Ternary CH refined with riding coordinates:
 C00S(H00S), C00S(H00A), C00T(H00T), C00V(H00V), C00W(H00W)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00J(H00J), C00K(H00K), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00Z(H00Z), C011(H011), C012(H012), C015(H015), C2(H2)
3.c Idealised Me refined with riding coordinates:
 C1(H1A,H1B,H1C)
3.d Idealised Me refined as rotating group:
 C00X(H00B,H00C,H00D), C00Y(H00F,H00G,H00I), C010(H01A,H01B,H01C), C013(H01D,
 H01E,H01F), C014(H01G,H01H,H01I), C016(H01J,H01K,H01L), C017(H01M,H01N,H01O),
 C018(H01P,H01Q,H01R), C7(H7A,H7B,H7C)
;
_shelx_res_checksum              27491
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'