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

data_7048160
_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         'C25 H32 Au N O P, F6 Sb'
_chemical_formula_sum            'C25 H32 Au F6 N O P Sb'
_chemical_formula_weight         826.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1nzms1
_audit_creation_date             2016-05-04
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6337(9)
_cell_length_b                   26.2681(17)
_cell_length_c                   7.7160(5)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.75
_cell_volume                     2763.3(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      180.18
_diffrn_detector                 'Bruker PHOTON100 area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            38897
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.809
_diffrn_reflns_theta_min         2.751
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.398
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.3047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1133 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.4086.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane, diethyl ether'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.998
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Flack x determined using 3071 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7155
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0455P)^2^+3.3082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                6936
_reflns_number_total             7155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04254c2.cif
_cod_data_source_block           se-10-new_a
_cod_depositor_comments
'Adding full bibliography for 7048160--7048168.cif.'
_cod_database_code               7048160
_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.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00H(H00H), C00K(H00K), C00L(H00L),
 C00N(H00N), C00P(H00P), C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C01K(H01K)
2.b Idealised Me refined as rotating group:
 C00J(H00A,H00C,H00F), C00O(H00G,H00I,H00J), C00R(H00M,H00O,H00Q), C00W(H00R,
 H00U,H00W), C018(H01A,H01B,H01C), C01B(H01D,H01E,H01F)
;
_shelx_res_checksum              33101
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'