#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:54:34 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703544.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7703544
loop_
_publ_author_name
'Levchenko, Volodymyr'
'Glessi, Cristiano'
'Øien-Ødegaard, Sigurd'
'Tilset, Mats'
_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         'C7 H10 Au Cl5 N2'
_chemical_formula_sum            'C7 H10 Au Cl5 N2'
_chemical_formula_weight         496.39
_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             2019-10-15
_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                 99.7880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5971(4)
_cell_length_b                   14.5741(7)
_cell_length_c                   10.8547(5)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.559
_cell_measurement_theta_min      2.362
_cell_volume                     1340.24(11)
_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_detector                 'Bruker Photon100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21786
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.573
_diffrn_reflns_theta_min         2.362
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.943
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;  
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0937 before and 0.0340 after correction. 
The Ratio of minimum to maximum transmission is 0.6979. 
The λ/2 correction factor is Not present.'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.173
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.6979
_refine_diff_density_max         1.342
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0186
_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/[σ²(Fo²)+(0.0121P)²+3.7424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4000
_reflns_number_total             4092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04472h2.cif
_cod_data_source_block           lv67_063_diamond_newp4pxprepr_pl
_cod_depositor_comments
'Adding full bibliography for 7703541--7703546.cif.'
_cod_database_code               7703544
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.232
_shelx_estimated_absorpt_t_min   0.151
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.04650(2) 0.66246(2) 0.90651(2) 0.01184(3) Uani 1 1 d . . . . .
Cl5 Cl 0.98828(8) 0.65311(5) 0.37690(6) 0.02052(13) Uani 1 1 d . . . . .
Cl1 Cl 1.14959(9) 0.69337(5) 1.11239(6) 0.02286(14) Uani 1 1 d . . . . .
Cl2 Cl 0.90104(9) 0.79318(5) 0.89528(6) 0.02089(13) Uani 1 1 d . . . . .
Cl4 Cl 0.69785(8) 0.51104(5) 0.45814(7) 0.02165(13) Uani 1 1 d . . . . .
Cl3 Cl 1.19378(12) 0.53282(6) 0.90747(8) 0.0347(2) Uani 1 1 d . . . . .
N1 N 0.8439(3) 0.57948(15) 0.6806(2) 0.0136(4) Uani 1 1 d . . . . .
N2 N 1.0262(3) 0.66798(16) 0.6300(2) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.9632(3) 0.63544(17) 0.7265(2) 0.0129(4) Uani 1 1 d . . . . .
C3 C 0.9440(3) 0.63119(19) 0.5199(2) 0.0155(5) Uani 1 1 d . . . . .
C2 C 0.8305(3) 0.57656(18) 0.5519(3) 0.0153(5) Uani 1 1 d . . . . .
C7 C 0.5980(4) 0.5879(2) 0.7686(3) 0.0253(6) Uani 1 1 d . . . . .
H7A H 0.538634 0.602662 0.685718 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.632728 0.644878 0.812974 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.530344 0.553479 0.816259 0.038 Uiso 1 1 calc GR . . . .
C4 C 1.1586(4) 0.7325(2) 0.6388(3) 0.0270(7) Uani 1 1 d . . . . .
H4A H 1.224915 0.715800 0.576082 0.032 Uiso 1 1 calc R . . . .
H4B H 1.224557 0.727429 0.722691 0.032 Uiso 1 1 calc R . . . .
C6 C 0.7405(4) 0.53058(19) 0.7546(3) 0.0188(5) Uani 1 1 d . . . . .
H6A H 0.800826 0.516134 0.838427 0.023 Uiso 1 1 calc R . . . .
H6B H 0.705170 0.471995 0.712865 0.023 Uiso 1 1 calc R . . . .
C5 C 1.1033(6) 0.8301(3) 0.6174(4) 0.0421(10) Uani 1 1 d . . . . .
H5A H 1.038158 0.835382 0.534317 0.063 Uiso 1 1 calc GR . . . .
H5B H 1.194923 0.870760 0.622581 0.063 Uiso 1 1 calc GR . . . .
H5C H 1.040796 0.847572 0.681179 0.063 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0130 8.8020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Au1 Cl1 90.32(3) . . ?
Cl2 Au1 Cl3 177.07(3) . . ?
Cl3 Au1 Cl1 92.06(3) . . ?
C1 Au1 Cl1 178.36(8) . . ?
C1 Au1 Cl2 90.59(8) . . ?
C1 Au1 Cl3 86.99(8) . . ?
C1 N1 C2 108.8(2) . . ?
C1 N1 C6 125.8(2) . . ?
C2 N1 C6 125.4(2) . . ?
C1 N2 C3 108.7(2) . . ?
C1 N2 C4 125.9(2) . . ?
C3 N2 C4 125.4(2) . . ?
N1 C1 Au1 127.39(19) . . ?
N1 C1 N2 108.0(2) . . ?
N2 C1 Au1 124.47(19) . . ?
N2 C3 Cl5 123.8(2) . . ?
C2 C3 Cl5 129.3(2) . . ?
C2 C3 N2 106.9(2) . . ?
N1 C2 Cl4 123.9(2) . . ?
C3 C2 Cl4 128.5(2) . . ?
C3 C2 N1 107.6(2) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 C5 112.0(3) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
N1 C6 C7 111.1(2) . . ?
N1 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.3042(7) . ?
Au1 Cl2 2.2708(6) . ?
Au1 Cl3 2.2735(7) . ?
Au1 C1 2.003(3) . ?
Cl5 C3 1.691(3) . ?
Cl4 C2 1.689(3) . ?
N1 C1 1.339(3) . ?
N1 C2 1.382(3) . ?
N1 C6 1.479(3) . ?
N2 C1 1.344(3) . ?
N2 C3 1.389(3) . ?
N2 C4 1.467(4) . ?
C3 C2 1.350(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C6 1.512(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.505(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl5 C3 C2 Cl4 1.1(4) . . . . ?
Cl5 C3 C2 N1 178.6(2) . . . . ?
N2 C3 C2 Cl4 -177.8(2) . . . . ?
N2 C3 C2 N1 -0.4(3) . . . . ?
C1 N1 C2 Cl4 177.9(2) . . . . ?
C1 N1 C2 C3 0.4(3) . . . . ?
C1 N1 C6 C7 89.8(3) . . . . ?
C1 N2 C3 Cl5 -178.7(2) . . . . ?
C1 N2 C3 C2 0.3(3) . . . . ?
C1 N2 C4 C5 -95.8(4) . . . . ?
C3 N2 C1 Au1 176.63(19) . . . . ?
C3 N2 C1 N1 -0.1(3) . . . . ?
C3 N2 C4 C5 83.4(4) . . . . ?
C2 N1 C1 Au1 -176.75(19) . . . . ?
C2 N1 C1 N2 -0.2(3) . . . . ?
C2 N1 C6 C7 -88.5(3) . . . . ?
C4 N2 C1 Au1 -4.0(4) . . . . ?
C4 N2 C1 N1 179.3(3) . . . . ?
C4 N2 C3 Cl5 1.9(4) . . . . ?
C4 N2 C3 C2 -179.1(3) . . . . ?
C6 N1 C1 Au1 4.7(4) . . . . ?
C6 N1 C1 N2 -178.7(2) . . . . ?
C6 N1 C2 Cl4 -3.5(4) . . . . ?
C6 N1 C2 C3 178.9(3) . . . . ?
