#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:24:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180077 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/23/7052366.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_7052366
loop_
_publ_author_name
'Olivier Jeannin'
'Marc Fourmigué'
_publ_section_title
;
 Perylene salts of unsymmetrical nickel and gold dithiolene complexes
 with 3 ∶ 2 stoichiometry: conformational polymorphism and
 strong antiferromagnetic interactions
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1774
_journal_paper_doi               10.1039/b608420f
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C16 H36 N, Au F6 N2 S4'
_chemical_formula_sum            'C24 H36 Au F6 N3 S4'
_chemical_formula_weight         805.76
_chemical_name_common            'Bu4N, cis-Au(tfadt)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.268(13)
_cell_angle_beta                 113.245(12)
_cell_angle_gamma                92.870(12)
_cell_formula_units_Z            2
_cell_length_a                   11.5030(12)
_cell_length_b                   12.2691(14)
_cell_length_c                   12.5077(14)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      1.7
_cell_volume                     1550.2(4)
_computing_cell_refinement       'CELL, Stoe-IPDS'
_computing_data_collection       'EXPOSE, Stoe-IPDS'
_computing_data_reduction        'INTEGRATE, Stoe-IPDS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Oscillation, phi incr. 1.8 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14990
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    5.069
_exptl_absorpt_correction_T_max  0.5580
_exptl_absorpt_correction_T_min  0.2872
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of 8 x 8 x 12 = 768 sampling points was used
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.604
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                4711
_reflns_number_total             5543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608420f.txt
_cod_data_source_block           oj160b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1550.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052366
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_t_ave  0.4682
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.417226(17) 0.504548(18) 0.213830(19) 0.03469(9) Uani 1 1 d . . .
S1 S 0.57407(12) 0.44859(12) 0.36418(13) 0.0399(3) Uani 1 1 d . . .
S2 S 0.45129(17) 0.37205(17) 0.06747(16) 0.0603(4) Uani 1 1 d . . .
S3 S 0.26216(18) 0.55560(19) 0.06040(16) 0.0645(5) Uani 1 1 d . . .
S4 S 0.37702(12) 0.63717(12) 0.35675(13) 0.0378(3) Uani 1 1 d . . .
C1 C 0.6176(5) 0.3371(5) 0.2755(6) 0.0401(13) Uani 1 1 d . . .
C2 C 0.5655(6) 0.3058(5) 0.1550(6) 0.0483(15) Uani 1 1 d . . .
C3 C 0.7177(6) 0.2826(5) 0.3463(7) 0.0508(16) Uani 1 1 d . . .
C4 C 0.6051(7) 0.2089(7) 0.0865(7) 0.0636(19) Uani 1 1 d . . .
C5 C 0.2057(6) 0.6593(6) 0.1398(6) 0.0494(15) Uani 1 1 d . . .
C6 C 0.2544(5) 0.6948(5) 0.2615(6) 0.0393(13) Uani 1 1 d . . .
C7 C 0.0993(7) 0.7122(8) 0.0659(7) 0.066(2) Uani 1 1 d . . .
C8 C 0.2085(5) 0.7847(5) 0.3243(6) 0.0439(14) Uani 1 1 d . . .
C1A C 0.8324(4) 0.8370(4) 0.5030(5) 0.0287(10) Uani 1 1 d . . .
H1A1 H 0.9230 0.8319 0.5313 0.034 Uiso 1 1 calc R . .
H1A2 H 0.8256 0.9152 0.5371 0.034 Uiso 1 1 calc R . .
C2A C 0.7723(5) 0.7606(4) 0.5526(5) 0.0336(11) Uani 1 1 d . . .
H2A1 H 0.7752 0.6817 0.5167 0.040 Uiso 1 1 calc R . .
H2A2 H 0.6829 0.7688 0.5298 0.040 Uiso 1 1 calc R . .
C3A C 0.8414(4) 0.7898(4) 0.6902(5) 0.0328(11) Uani 1 1 d . . .
H3A1 H 0.8428 0.8698 0.7261 0.039 Uiso 1 1 calc R . .
H3A2 H 0.9294 0.7771 0.7129 0.039 Uiso 1 1 calc R . .
C4A C 0.7754(5) 0.7172(5) 0.7399(5) 0.0401(13) Uani 1 1 d . . .
H4A1 H 0.8205 0.7377 0.8268 0.060 Uiso 1 1 calc R . .
H4A2 H 0.7756 0.6381 0.7059 0.060 Uiso 1 1 calc R . .
H4A3 H 0.6885 0.7303 0.7182 0.060 Uiso 1 1 calc R . .
C5A C 0.7777(4) 0.6876(4) 0.3058(5) 0.0298(10) Uani 1 1 d . . .
H5A1 H 0.7201 0.6384 0.3199 0.036 Uiso 1 1 calc R . .
H5A2 H 0.7445 0.6757 0.2187 0.036 Uiso 1 1 calc R . .
C6A C 0.9077(5) 0.6508(5) 0.3482(6) 0.0408(13) Uani 1 1 d . . .
H6A1 H 0.9634 0.6931 0.3256 0.049 Uiso 1 1 calc R . .
H6A2 H 0.9456 0.6686 0.4361 0.049 Uiso 1 1 calc R . .
C7A C 0.8987(6) 0.5269(5) 0.2943(7) 0.0531(16) Uani 1 1 d . . .
H7A1 H 0.8607 0.5100 0.2065 0.064 Uiso 1 1 calc R . .
H7A2 H 0.8412 0.4855 0.3158 0.064 Uiso 1 1 calc R . .
C8A C 1.0250(7) 0.4834(6) 0.3338(8) 0.066(2) Uani 1 1 d . . .
H8A1 H 1.0108 0.4030 0.2947 0.100 Uiso 1 1 calc R . .
H8A2 H 1.0622 0.4971 0.4204 0.100 Uiso 1 1 calc R . .
H8A3 H 1.0823 0.5224 0.3114 0.100 Uiso 1 1 calc R . .
C9A C 0.8535(4) 0.8922(4) 0.3365(5) 0.0303(11) Uani 1 1 d . . .
H9A1 H 0.9420 0.8802 0.3693 0.036 Uiso 1 1 calc R . .
H9A2 H 0.8513 0.9695 0.3779 0.036 Uiso 1 1 calc R . .
C10A C 0.8098(5) 0.8812(5) 0.2012(5) 0.0360(12) Uani 1 1 d . . .
H10A H 0.8208 0.8072 0.1598 0.043 Uiso 1 1 calc R . .
H10B H 0.7194 0.8870 0.1654 0.043 Uiso 1 1 calc R . .
C11A C 0.8872(5) 0.9743(5) 0.1850(6) 0.0394(12) Uani 1 1 d . . .
H11A H 0.8765 1.0479 0.2276 0.047 Uiso 1 1 calc R . .
H11B H 0.9773 0.9681 0.2215 0.047 Uiso 1 1 calc R . .
C12A C 0.8483(7) 0.9686(6) 0.0533(7) 0.0583(17) Uani 1 1 d . . .
H12A H 0.8998 1.0295 0.0482 0.087 Uiso 1 1 calc R . .
H12B H 0.7595 0.9760 0.0169 0.087 Uiso 1 1 calc R . .
H12C H 0.8609 0.8968 0.0109 0.087 Uiso 1 1 calc R . .
C13A C 0.6349(4) 0.8254(4) 0.3161(5) 0.0329(11) Uani 1 1 d . . .
H13A H 0.5977 0.7947 0.2283 0.039 Uiso 1 1 calc R . .
H13B H 0.5903 0.7801 0.3462 0.039 Uiso 1 1 calc R . .
C14A C 0.6095(5) 0.9457(5) 0.3472(6) 0.0423(14) Uani 1 1 d . . .
H14A H 0.6572 0.9818 0.4338 0.051 Uiso 1 1 calc R . .
H14B H 0.6391 0.9887 0.3046 0.051 Uiso 1 1 calc R . .
C15A C 0.4691(5) 0.9475(6) 0.3125(7) 0.0540(17) Uani 1 1 d . . .
H15A H 0.4214 0.9016 0.2287 0.065 Uiso 1 1 calc R . .
H15B H 0.4431 0.9125 0.3628 0.065 Uiso 1 1 calc R . .
C16A C 0.4338(7) 1.0640(7) 0.3253(9) 0.077(2) Uani 1 1 d . . .
H16A H 0.3430 1.0584 0.3015 0.116 Uiso 1 1 calc R . .
H16B H 0.4570 1.0989 0.2741 0.116 Uiso 1 1 calc R . .
H16C H 0.4786 1.1097 0.4084 0.116 Uiso 1 1 calc R . .
N1 N 0.7975(7) 0.2408(7) 0.4020(7) 0.089(2) Uani 1 1 d . . .
N2 N 0.1746(5) 0.8576(5) 0.3732(6) 0.0570(15) Uani 1 1 d . . .
N1A N 0.7745(3) 0.8103(3) 0.3654(4) 0.0264(8) Uani 1 1 d . . .
F1 F 0.7356(5) 0.2289(5) 0.1163(6) 0.1033(18) Uani 1 1 d . . .
F2 F 0.5499(6) 0.1815(6) -0.0268(5) 0.119(2) Uani 1 1 d . . .
F3 F 0.5966(6) 0.1104(5) 0.1173(6) 0.1050(18) Uani 1 1 d . . .
F4 F 0.1304(5) 0.8224(5) 0.0875(6) 0.1007(18) Uani 1 1 d . . .
F5 F -0.0044(4) 0.7006(5) 0.0879(5) 0.0858(15) Uani 1 1 d . . .
F6 F 0.0632(7) 0.6669(8) -0.0518(5) 0.159(4) Uani 1 1 d . . .
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'
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'
S S 0.1246 0.1234 '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
S3 Au1 S2 88.26(7) . . ?
S3 Au1 S1 178.28(6) . . ?
S2 Au1 S1 90.03(6) . . ?
S3 Au1 S4 90.27(6) . . ?
S2 Au1 S4 178.35(5) . . ?
S1 Au1 S4 91.44(5) . . ?
C1 S1 Au1 100.8(2) . . ?
C2 S2 Au1 101.7(2) . . ?
C5 S3 Au1 102.2(2) . . ?
C6 S4 Au1 100.6(2) . . ?
C2 C1 C3 122.4(6) . . ?
C2 C1 S1 123.4(5) . . ?
C3 C1 S1 114.1(5) . . ?
C1 C2 C4 120.3(6) . . ?
C1 C2 S2 124.0(5) . . ?
C4 C2 S2 115.8(5) . . ?
N1 C3 C1 179.1(7) . . ?
F2 C4 F3 105.9(7) . . ?
F2 C4 F1 106.2(7) . . ?
F3 C4 F1 100.1(6) . . ?
F2 C4 C2 117.1(7) . . ?
F3 C4 C2 114.4(7) . . ?
F1 C4 C2 111.5(6) . . ?
C6 C5 C7 120.0(6) . . ?
C6 C5 S3 123.1(4) . . ?
C7 C5 S3 116.9(5) . . ?
C5 C6 C8 121.5(5) . . ?
C5 C6 S4 123.8(5) . . ?
C8 C6 S4 114.8(5) . . ?
F4 C7 F6 106.1(8) . . ?
F4 C7 F5 105.1(7) . . ?
F6 C7 F5 107.5(7) . . ?
F4 C7 C5 113.5(6) . . ?
F6 C7 C5 111.8(6) . . ?
F5 C7 C5 112.4(6) . . ?
N2 C8 C6 178.0(6) . . ?
C2A C1A N1A 115.6(4) . . ?
C1A C2A C3A 111.6(4) . . ?
C2A C3A C4A 111.2(4) . . ?
C6A C5A N1A 115.9(4) . . ?
C7A C6A C5A 111.7(5) . . ?
C6A C7A C8A 114.8(5) . . ?
N1A C9A C10A 115.2(4) . . ?
C11A C10A C9A 110.2(4) . . ?
C12A C11A C10A 112.9(5) . . ?
C14A C13A N1A 116.2(4) . . ?
C15A C14A C13A 111.0(5) . . ?
C16A C15A C14A 114.2(6) . . ?
C5A N1A C13A 106.7(3) . . ?
C5A N1A C1A 111.2(4) . . ?
C13A N1A C1A 111.0(4) . . ?
C5A N1A C9A 110.8(4) . . ?
C13A N1A C9A 110.7(4) . . ?
C1A N1A C9A 106.5(3) . . ?
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 S3 2.2933(16) . ?
Au1 S2 2.3045(19) . ?
Au1 S1 2.3120(14) . ?
Au1 S4 2.3132(15) . ?
S1 C1 1.764(6) . ?
S2 C2 1.730(7) . ?
S3 C5 1.730(7) . ?
S4 C6 1.760(5) . ?
C1 C2 1.326(9) . ?
C1 C3 1.457(8) . ?
C2 C4 1.489(10) . ?
C3 N1 1.144(9) . ?
C4 F2 1.248(9) . ?
C4 F3 1.366(9) . ?
C4 F1 1.389(9) . ?
C5 C6 1.340(9) . ?
C5 C7 1.502(9) . ?
C6 C8 1.439(9) . ?
C7 F4 1.313(10) . ?
C7 F6 1.318(10) . ?
C7 F5 1.334(9) . ?
C8 N2 1.132(8) . ?
C1A C2A 1.517(7) . ?
C1A N1A 1.520(6) . ?
C2A C3A 1.520(7) . ?
C3A C4A 1.527(7) . ?
C5A C6A 1.510(7) . ?
C5A N1A 1.515(6) . ?
C6A C7A 1.483(8) . ?
C7A C8A 1.511(9) . ?
C9A N1A 1.521(6) . ?
C9A C10A 1.530(7) . ?
C10A C11A 1.514(7) . ?
C11A C12A 1.509(9) . ?
C13A C14A 1.505(8) . ?
C13A N1A 1.515(5) . ?
C14A C15A 1.501(7) . ?
C15A C16A 1.494(10) . ?
