#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:25:44 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/75/7127544.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_7127544
loop_
_publ_author_name
'Fernández-Moyano, Sara'
'Peñas-Defrutos, Marconi N'
'Bartolomé, Camino'
'Espinet, Pablo'
_publ_section_title
;
 Striking ligand-disproportionative Cl/aryl scrambling in a simple Au(III)
 system. Solvent role, driving forces and mechanisms.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              125
_journal_page_last               128
_journal_paper_doi               10.1039/d0cc06450e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'Au C24 Cl8 F12, C16 H36 N'
_chemical_formula_sum            'C40 H36 Au Cl8 F12 N'
_chemical_formula_weight         1239.26
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-10 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9386(7)
_cell_length_b                   18.9386(7)
_cell_length_c                   12.7330(9)
_cell_measurement_reflns_used    1586
_cell_measurement_temperature    294
_cell_measurement_theta_max      23.7970
_cell_measurement_theta_min      4.1750
_cell_volume                     4567.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  29.00   1.00  100.00    --  -10.64 -99.00  60.00   36
  2  ω     14.00  88.00   1.00  100.00    --   12.20  77.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0328727000
_diffrn_orient_matrix_UB_12      -0.0171082000
_diffrn_orient_matrix_UB_13      0.0080650000
_diffrn_orient_matrix_UB_21      0.0172088000
_diffrn_orient_matrix_UB_22      0.0332467000
_diffrn_orient_matrix_UB_23      0.0007602000
_diffrn_orient_matrix_UB_31      -0.0050376000
_diffrn_orient_matrix_UB_32      0.0020337000
_diffrn_orient_matrix_UB_33      0.0551359000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6588
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.578
_diffrn_reflns_theta_min         3.543
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.770
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       needle
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0535
_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/[σ²(Fo²)+(0.0298P)²+1.3556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1886
_reflns_number_total             2739
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06450e2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7127540--7127544.cif.'
_cod_original_cell_volume        4567.0(5)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7127544
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H20 Au Cl4 F6'
_chemical_oxdiff_usercomment     colorless
_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   0.861
_shelx_estimated_absorpt_t_min   0.282
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B)
2.b Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.171
_oxdiff_exptl_absorpt_empirical_full_min 0.868
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.5000 0.2500 0.3750 0.04979(18) Uani 1 4 d S T P . .
Cl3 Cl 0.39293(11) -0.01464(9) 0.53097(15) 0.0870(6) Uani 1 1 d . . . . .
Cl5 Cl 0.42499(12) 0.01956(10) 0.11520(14) 0.0916(6) Uani 1 1 d . . . . .
F6 F 0.4714(2) 0.15932(18) 0.1756(3) 0.0757(10) Uani 1 1 d . . . . .
F2 F 0.4485(2) 0.12990(18) 0.5386(3) 0.0813(11) Uani 1 1 d . . . . .
F4 F 0.3902(2) -0.05482(18) 0.3107(3) 0.0891(12) Uani 1 1 d . . . . .
N1 N 0.5000 0.2500 0.8750 0.0347(17) Uani 1 4 d S T P . .
C1 C 0.4620(3) 0.1486(3) 0.3604(5) 0.0499(14) Uani 1 1 d . . . . .
C2 C 0.4431(3) 0.1073(3) 0.4399(4) 0.0517(14) Uani 1 1 d . . . . .
C51 C 0.4691(3) 0.1936(2) 0.8039(3) 0.0399(12) Uani 1 1 d . . . . .
H51A H 0.4337 0.2154 0.7593 0.048 Uiso 1 1 calc R . . . .
H51B H 0.5063 0.1761 0.7586 0.048 Uiso 1 1 calc R . . . .
C6 C 0.4544(3) 0.1188(3) 0.2604(4) 0.0520(14) Uani 1 1 d . . . . .
C52 C 0.4355(3) 0.1312(3) 0.8591(4) 0.0521(14) Uani 1 1 d . . . . .
H52A H 0.3983 0.1477 0.9054 0.063 Uiso 1 1 calc R . . . .
H52B H 0.4706 0.1072 0.9015 0.063 Uiso 1 1 calc R . . . .
C3 C 0.4172(3) 0.0369(3) 0.4264(5) 0.0597(15) Uani 1 1 d . . . . .
C5 C 0.4314(3) 0.0515(3) 0.2404(5) 0.0568(15) Uani 1 1 d . . . . .
C53 C 0.4050(3) 0.0802(3) 0.7786(5) 0.0655(17) Uani 1 1 d . . . . .
H53A H 0.3696 0.1046 0.7371 0.079 Uiso 1 1 calc R . . . .
H53B H 0.4423 0.0653 0.7314 0.079 Uiso 1 1 calc R . . . .
C4 C 0.4121(3) 0.0112(3) 0.3248(5) 0.0586(16) Uani 1 1 d . . . . .
C54 C 0.3719(4) 0.0158(4) 0.8276(6) 0.097(3) Uani 1 1 d . . . . .
H54A H 0.3497 -0.0122 0.7741 0.146 Uiso 1 1 calc GR . . . .
H54B H 0.3371 0.0302 0.8781 0.146 Uiso 1 1 calc GR . . . .
H54C H 0.4077 -0.0117 0.8620 0.146 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 0.0033 0.0016 '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 -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
18 20 -1 0.0230
-18 -20 1 0.0230
-2 3 18 0.2167
2 -3 -18 0.2167
-1 27 0 0.0248
1 -27 0 0.0158
-27 2 1 0.0235
27 -2 -1 0.0235
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
C1 Au1 C1 90.46(3) 6_554 16_656 ?
C1 Au1 C1 169.7(3) 6_554 . ?
C1 Au1 C1 90.46(3) 16_656 . ?
C1 Au1 C1 169.7(3) 16_656 11_666 ?
C1 Au1 C1 90.46(3) 6_554 11_666 ?
C1 Au1 C1 90.46(3) 11_666 . ?
C51 N1 C51 106.8(3) 16_657 11_667 ?
C51 N1 C51 110.83(18) 16_657 6_554 ?
C51 N1 C51 110.83(18) 11_667 . ?
C51 N1 C51 110.83(18) 16_657 . ?
C51 N1 C51 106.8(4) 6_554 . ?
C51 N1 C51 110.83(18) 6_554 11_667 ?
C2 C1 Au1 125.1(5) . . ?
C2 C1 C6 115.3(5) . . ?
C6 C1 Au1 119.6(4) . . ?
F2 C2 C3 116.1(5) . . ?
C1 C2 F2 120.6(5) . . ?
C1 C2 C3 123.4(5) . . ?
N1 C51 H51A 108.4 . . ?
N1 C51 H51B 108.4 . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 N1 115.7(4) . . ?
C52 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
F6 C6 C1 118.0(5) . . ?
F6 C6 C5 116.8(5) . . ?
C5 C6 C1 125.2(5) . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
C51 C52 C53 110.0(5) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
C2 C3 Cl3 122.0(5) . . ?
C4 C3 Cl3 120.5(5) . . ?
C4 C3 C2 117.6(5) . . ?
C6 C5 Cl5 121.7(5) . . ?
C4 C5 Cl5 121.1(5) . . ?
C4 C5 C6 117.2(5) . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 C52 113.1(5) . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
F4 C4 C3 118.5(5) . . ?
F4 C4 C5 120.1(6) . . ?
C5 C4 C3 121.3(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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 C1 2.059(5) 6_554 ?
Au1 C1 2.059(5) 11_666 ?
Au1 C1 2.059(5) 16_656 ?
Au1 C1 2.059(5) . ?
Cl3 C3 1.714(6) . ?
Cl5 C5 1.709(6) . ?
F6 C6 1.363(6) . ?
F2 C2 1.331(6) . ?
F4 C4 1.330(6) . ?
N1 C51 1.518(4) 11_667 ?
N1 C51 1.518(4) 16_657 ?
N1 C51 1.518(4) . ?
N1 C51 1.518(4) 6_554 ?
C1 C2 1.328(7) . ?
C1 C6 1.401(8) . ?
C2 C3 1.431(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.515(7) . ?
C6 C5 1.372(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.524(8) . ?
C3 C4 1.386(8) . ?
C5 C4 1.368(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.507(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
18.0000 20.0000 -1.0000 0.2415 0.9739 -0.1051
-18.0000 -20.0000 1.0000 -0.2415 -0.9739 0.1051
-2.0000 3.0000 18.0000 0.0281 0.0790 1.0086
2.0000 -3.0000 -18.0000 -0.0281 -0.0790 -1.0086
-1.0000 27.0000 0.0000 -0.4948 0.8805 0.0599
1.0000 -27.0000 -0.0000 0.4948 -0.8805 -0.0599
-27.0000 2.0000 1.0000 -0.9137 -0.3974 0.1952
27.0000 -2.0000 -1.0000 0.9137 0.3974 -0.1952
