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

data_7048165
_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         'C29 H38 Au N O2 P, F6 Sb'
_chemical_formula_sum            'C33 H0.5 Au F5 N0.5 O0.5 P Sb'
_chemical_formula_weight         856.53
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc1q0rs8
_audit_creation_date             2017-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-10-12 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                105.1310(10)
_cell_angle_beta                 107.5650(10)
_cell_angle_gamma                99.5190(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7651(4)
_cell_length_b                   10.8864(4)
_cell_length_c                   14.9113(6)
_cell_measurement_reflns_used    9267
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      33.41
_cell_measurement_theta_min      2.47
_cell_volume                     1550.64(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      113.32
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46663
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.433
_diffrn_reflns_theta_min         2.466
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.700
_exptl_absorpt_correction_T_max  0.5957
_exptl_absorpt_correction_T_min  0.3879
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0750 before and 0.0419 after correction.
The Ratio of minimum to maximum transmission is 0.6512.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             792
_refine_diff_density_max         0.802
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         12019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0123P)^2^+0.8797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10942
_reflns_number_total             12019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04254c2.cif
_cod_data_source_block           hfj-74
_cod_depositor_comments
'Adding full bibliography for 7048160--7048168.cif.'
_cod_original_formula_sum        'C33 H0.50 Au F5 N0.50 O0.50 P Sb'
_cod_database_code               7048165
_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:
 C00D(H00D), C00F(H00F), C00J(H00J), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C010(H010), C014(H014)
2.b Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C), C00N(H00E,H00G,H00H), C00S(H00I,H00K,H00L), C00Z(H00N,
 H00S,H00T), C011(H01A,H01B,H01C), C012(H01D,H01E,H01F), C013(H01G,H01H,H01I),
 C015(H01J,H01K,H01L)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'