Organometallic chemistry in aqua regia: metal and ligand based oxidations of (NHC)AuCl complexes.
Levchenko, Volodymyr; Glessi, Cristiano; Øien-Ødegaard, Sigurd; Tilset, Mats; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3473–3479; doi:10.1039/c9dt04472h

data_7703545
_publ_section_title
;
 Organometallic chemistry in aqua regia: metal and ligand based oxidations
 of (NHC)AuCl complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3473
_journal_page_last               3479
_journal_paper_doi               10.1039/c9dt04472h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C9 H10 Au Cl3 N2'
_chemical_formula_sum            'C9 H10 Au Cl3 N2'
_chemical_formula_weight         449.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-23 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.78(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.793(5)
_cell_length_b                   13.984(9)
_cell_length_c                   11.539(7)
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.31
_cell_volume                     1235.3(14)
_computing_cell_refinement       'APEX3 (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'APEX3 (Bruker, 2018)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12193
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.580
_diffrn_reflns_theta_min         2.313
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.526
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.7423.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.153
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.7423
_refine_diff_density_max         1.674
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0259P)^2^+1.0010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3276
_reflns_number_total             3761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04472h2.cif
_cod_data_source_block           lv67_080_dcmpentvapdif_0m_a_pl
_cod_depositor_comments
'Adding full bibliography for 7703541--7703546.cif.'
_cod_database_code               7703545
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.250
_shelx_estimated_absorpt_t_min   0.177
_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:
 C8(H8), C7(H7), C6(H6), C5(H5)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              59417
_olex2_submission_special_instructions 'No special instructions were received'