Studies on gold(I) and gold(III) alcohol functionalised NHC complexes.
Jónsson, Helgi Freyr; Orthaber, Andreas; Fiksdahl, Anne; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5128–5138; doi:10.1039/d1dt00387a

data_7706805
_publ_section_title
;
 Studies on gold(I) and gold(III) alcohol functionalised NHC complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5128
_journal_page_last               5138
_journal_paper_doi               10.1039/d1dt00387a
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C18 H20 Au Cl N2 O'
_chemical_formula_sum            'C18 H20 Au Cl N2 O'
_chemical_formula_weight         512.78
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-01-18 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                73.077(2)
_cell_angle_beta                 75.363(2)
_cell_angle_gamma                64.382(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2937(11)
_cell_length_b                   9.0157(12)
_cell_length_c                   13.7482(18)
_cell_measurement_reflns_used    8754
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.56
_cell_volume                     877.2(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0816
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21897
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.725
_diffrn_reflns_theta_min         2.562
_diffrn_source_current           0.6
_diffrn_source_power             0.024
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.543
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1848 before and 0.1124 after correction. The Ratio of minimum to maximum transmission is 0.6438. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details
;
 Flack x determined using 3030 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.076(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7470
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6631
_reflns_number_total             7470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00387a2.cif
_cod_data_source_block           ao_hjf_viii_87_1_0m
_cod_depositor_comments
'Adding full bibliography for 7706800--7706805.cif.'
_cod_database_code               7706805
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.586
_shelx_estimated_absorpt_t_min   0.427
_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 O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
3.a Ternary CH refined with riding coordinates:
 C11A(H11A), C11B(H11B)
3.b Secondary CH2 refined with riding coordinates:
 C4A(H4AA,H4AB), C3B(H3BA,H3BB), C2B(H2BA,H2BB), C4B(H4BA,H4BB), C2A(H2AA,
 H2AB), C18A(H18C,H18D), C3A(H3AA,H3AB), C18B(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C6A(H6A), C16A(H16A), C13A(H13A),
 C16B(H16B), C13B(H13B), C15B(H15B), C14B(H14B), C6B(H6B), C9B(H9B), C7B(H7B),
 C10B(H10B), C17B(H17B), C15A(H15A), C14A(H14A), C8B(H8B), C17A(H17A)
3.d Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B)
;
_shelx_res_checksum              64256
_shelx_hkl_checksum              50668
_olex2_submission_special_instructions 'No special instructions were received'