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

data_7048167
_publ_section_title
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 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         '2(C26 H24 Au N O P), 2(F6 Sb)'
_chemical_formula_sum            'C52 H48 Au2 F12 N2 O2 P2 Sb2'
_chemical_formula_weight         1660.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1nzmx5
_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                85.8930(10)
_cell_angle_beta                 81.9230(10)
_cell_angle_gamma                82.6460(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6968(8)
_cell_length_b                   13.6523(9)
_cell_length_c                   15.5684(10)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.27
_cell_measurement_theta_min      2.30
_cell_volume                     2645.9(3)
_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 0.994
_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  0.0406
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            93925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         36.309
_diffrn_reflns_theta_min         2.233
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.683
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.5677.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.5677
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.829
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         25478
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+0.7350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20367
_reflns_number_total             25478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04254c2.cif
_cod_data_source_block           hfj-109
_cod_depositor_comments
'Adding full bibliography for 7048160--7048168.cif.'
_cod_database_code               7048167
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F8) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3. Others
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(Sb2)=1-FVAR(1)
 Sof(Sb03)=Sof(F00B)=Sof(F00C)=Sof(F00D)=Sof(F00H)=Sof(F00I)=Sof(F00L)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V),
 C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C019(H019), C01A(H01H),
 C01B(H01B), C01C(H01C), C01E(H01I), C01F(H01F), C01G(H01G), C01H(H01J),
 C01J(H01K), C01K(H01M), C01L(H01L), C01M(H01P), C01N(H01N), C01O(H01O),
 C01P(H01Q), C01Q(H01S), C01R(H01R), C01S(H01T), C01U(H01U), C01W(H01),
 C01X(H0AA), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022)
4.b Idealised Me refined as rotating group:
 C01T(H01A,H01D,H01E), C01V(H01V,H01W,H01X)
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_shelx_res_checksum              84520
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'