#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:33:30 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/26/7702692.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_7702692
loop_
_publ_author_name
'Cerrada, Elena'
'Diaz, Carmelo'
'Diaz, M. Cristina'
'Hursthouse, Michael B.'
'Laguna, Mariano'
'Light, Mark E.'
_publ_contact_author             'Dr. Prof. Mariano Laguna'
_publ_section_title
;
 Tetrathiafulvalene-functionalized phosphine as a coordinating ligand.
 X-Ray structures of (PPh2)4TTF and [(AuCl)4{(PPh2)4TTF}]
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1104
_journal_paper_doi               10.1039/b106310n
_journal_year                    2002
_chemical_formula_sum            'C56 H42 Au4 Cl8 P4 S4'
_chemical_formula_weight         2038.48
_chemical_name_systematic
;
Dichlorine-Tetrakis(bisdiphenylphosphino)tetrathiafulvalene-gold(I)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.362(2)
_cell_length_b                   17.624(4)
_cell_length_c                   15.911(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3077.7(11)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinoski and Monir, 1997 COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'XP, SHELXTL v5 (Siemens)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Phi+Omega scans'
_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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21144
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    10.129
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   SORTAV
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program
SORTAV
See R.H. Blessing, Acta Crysta (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.110
_refine_diff_density_min         -3.008
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5428
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0860P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                4252
_reflns_number_total             5428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106310n.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7702692
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
Au1 Au 0.70448(3) 0.31259(2) 0.38653(2) 0.03470(15) Uani 1 d .
Au2 Au 0.79935(3) 0.29149(2) 0.22823(2) 0.03447(15) Uani 1 d .
Cl1 Cl 0.7171(3) 0.44000(17) 0.41150(19) 0.0587(8) Uani 1 d .
Cl2 Cl 0.6619(2) 0.37436(17) 0.14565(17) 0.0486(7) Uani 1 d .
S1 S 0.8217(2) 0.05639(15) 0.47068(16) 0.0367(6) Uani 1 d .
S2 S 1.0330(2) 0.07367(15) 0.39767(15) 0.0333(6) Uani 1 d .
P1 P 0.6796(2) 0.18828(14) 0.37035(17) 0.0298(5) Uani 1 d .
P2 P 0.9532(2) 0.22166(15) 0.30611(15) 0.0291(5) Uani 1 d .
C1 C 0.9715(8) 0.0263(6) 0.4733(5) 0.030(2) Uani 1 d .
C2 C 0.9206(8) 0.1446(6) 0.3721(5) 0.031(2) Uani 1 d .
C3 C 0.8205(8) 0.1335(5) 0.4024(6) 0.028(2) Uani 1 d .
C11 C 0.6119(8) 0.1548(6) 0.2606(6) 0.035(2) Uani 1 d .
C12 C 0.5382(8) 0.2033(7) 0.2016(7) 0.043(3) Uani 1 d .
H12 H 0.5269 0.2531 0.2171 0.052 Uiso 1 calc R
C13 C 0.4814(10) 0.1771(9) 0.1192(8) 0.058(3) Uani 1 d .
H13 H 0.4302 0.2098 0.0805 0.069 Uiso 1 calc R
C14 C 0.4971(11) 0.1062(10) 0.0927(8) 0.072(5) Uani 1 d .
H14 H 0.4576 0.0900 0.0369 0.087 Uiso 1 calc R
C15 C 0.5738(12) 0.0576(9) 0.1508(10) 0.073(4) Uani 1 d .
H15 H 0.5872 0.0089 0.1328 0.088 Uiso 1 calc R
C16 C 0.6314(9) 0.0803(8) 0.2359(8) 0.055(3) Uani 1 d .
H16 H 0.6810 0.0470 0.2748 0.066 Uiso 1 calc R
C21 C 0.5829(8) 0.1525(6) 0.4363(6) 0.034(2) Uani 1 d .
C22 C 0.4950(12) 0.0995(9) 0.4065(10) 0.078(5) Uani 1 d .
H22 H 0.4873 0.0776 0.3521 0.094 Uiso 1 calc R
C23 C 0.4165(14) 0.0777(11) 0.4563(11) 0.098(6) Uani 1 d .
H23 H 0.3574 0.0408 0.4360 0.118 Uiso 1 calc R
C24 C 0.4273(13) 0.1112(9) 0.5359(11) 0.078(5) Uani 1 d .
H24 H 0.3751 0.0972 0.5695 0.094 Uiso 1 calc R
C25 C 0.5125(16) 0.1638(8) 0.5652(10) 0.087(5) Uani 1 d .
H25 H 0.5189 0.1869 0.6187 0.104 Uiso 1 calc R
C26 C 0.5912(13) 0.1839(7) 0.5158(10) 0.071(4) Uani 1 d .
H26 H 0.6515 0.2198 0.5373 0.085 Uiso 1 calc R
C31 C 1.0597(8) 0.2826(6) 0.3804(6) 0.036(2) Uani 1 d .
C32 C 1.0627(10) 0.3579(7) 0.3576(7) 0.048(3) Uani 1 d .
H32 H 1.0071 0.3763 0.3082 0.058 Uiso 1 calc R
C33 C 1.1491(10) 0.4061(7) 0.4085(8) 0.055(3) Uani 1 d .
H33 H 1.1533 0.4563 0.3917 0.066 Uiso 1 calc R
C34 C 1.2269(9) 0.3806(7) 0.4822(7) 0.047(3) Uani 1 d .
H34 H 1.2826 0.4137 0.5170 0.056 Uiso 1 calc R
C35 C 1.2238(12) 0.3063(7) 0.5059(7) 0.058(3) Uani 1 d .
H35 H 1.2781 0.2889 0.5564 0.070 Uiso 1 calc R
C36 C 1.1411(10) 0.2571(7) 0.4557(7) 0.051(3) Uani 1 d .
H36 H 1.1399 0.2065 0.4723 0.062 Uiso 1 calc R
C41 C 1.0396(8) 0.1748(6) 0.2400(6) 0.036(2) Uani 1 d .
C42 C 0.9812(9) 0.1227(7) 0.1771(7) 0.049(3) Uani 1 d .
H42 H 0.9011 0.1086 0.1731 0.058 Uiso 1 calc R
C43 C 1.0418(10) 0.0926(8) 0.1214(7) 0.057(3) Uani 1 d .
H43 H 1.0001 0.0611 0.0767 0.068 Uiso 1 calc R
C44 C 1.1623(11) 0.1075(8) 0.1296(8) 0.061(4) Uani 1 d .
H44 H 1.2036 0.0850 0.0927 0.073 Uiso 1 calc R
C45 C 1.2215(14) 0.1573(12) 0.1948(10) 0.092(6) Uani 1 d .
C46 C 1.1593(11) 0.1895(9) 0.2491(7) 0.069(4) Uani 1 d .
H46 H 1.2001 0.2220 0.2931 0.083 Uiso 1 calc R
Cl4 Cl 0.3973(5) 0.3381(4) 0.3307(5) 0.157(3) Uani 1 d DU
Cl3 Cl 0.2693(5) 0.4446(8) 0.2002(4) 0.274(7) Uani 1 d DU
C99 C 0.4060(16) 0.4130(11) 0.2565(16) 0.129(8) Uani 1 d DU
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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'
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
P1 Au1 Cl1 174.41(10) .
P1 Au1 Au2 80.97(6) .
Cl1 Au1 Au2 104.35(8) .
P2 Au2 Cl2 172.10(10) .
P2 Au2 Au1 90.11(6) .
Cl2 Au2 Au1 93.59(7) .
C3 S1 C1 95.8(4) .
C1 S2 C2 95.9(4) .
C11 P1 C21 105.9(4) .
C11 P1 C3 102.7(4) .
C21 P1 C3 105.9(4) .
C11 P1 Au1 116.3(4) .
C21 P1 Au1 110.7(3) .
C3 P1 Au1 114.5(3) .
C31 P2 C2 105.5(4) .
C31 P2 C41 106.1(5) .
C2 P2 C41 102.6(5) .
C31 P2 Au2 109.3(4) .
C2 P2 Au2 119.1(3) .
C41 P2 Au2 113.1(3) .
C1 C1 S2 124.4(9) 3_756
C1 C1 S1 122.5(9) 3_756
S2 C1 S1 113.1(5) .
C3 C2 S2 116.1(7) .
C3 C2 P2 128.9(8) .
S2 C2 P2 114.9(5) .
C2 C3 S1 117.6(7) .
C2 C3 P1 125.4(7) .
S1 C3 P1 116.9(5) .
C12 C11 C16 120.0(10) .
C12 C11 P1 119.0(8) .
C16 C11 P1 121.0(8) .
C11 C12 C13 119.3(12) .
C14 C13 C12 122.7(13) .
C13 C14 C15 118.4(12) .
C14 C15 C16 121.5(13) .
C15 C16 C11 118.0(13) .
C22 C21 C26 118.2(10) .
C22 C21 P1 122.4(9) .
C26 C21 P1 119.2(8) .
C21 C22 C23 120.8(14) .
C24 C23 C22 119.2(15) .
C25 C24 C23 120.3(12) .
C24 C25 C26 119.8(14) .
C21 C26 C25 121.7(13) .
C32 C31 C36 118.9(10) .
C32 C31 P2 117.2(7) .
C36 C31 P2 123.8(9) .
C31 C32 C33 119.8(10) .
C34 C33 C32 120.6(11) .
C33 C34 C35 120.0(10) .
C34 C35 C36 120.6(11) .
C35 C36 C31 120.1(11) .
C46 C41 C42 118.7(10) .
C46 C41 P2 122.1(9) .
C42 C41 P2 119.2(7) .
C43 C42 C41 119.8(10) .
C42 C43 C44 121.7(11) .
C43 C44 C45 118.1(11) .
C46 C45 C44 120.1(13) .
C41 C46 C45 121.3(12) .
Cl3 C99 Cl4 113.4(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.216(3) .
Au1 Cl1 2.278(3) .
Au1 Au2 3.0081(8) .
Au2 P2 2.233(2) .
Au2 Cl2 2.288(3) .
S1 C3 1.739(9) .
S1 C1 1.773(9) .
S2 C1 1.752(8) .
S2 C2 1.759(10) .
P1 C11 1.815(10) .
P1 C21 1.818(9) .
P1 C3 1.825(9) .
P2 C31 1.809(10) .
P2 C2 1.812(9) .
P2 C41 1.813(10) .
C1 C1 1.310(19) 3_756
C2 C3 1.358(12) .
C11 C12 1.381(15) .
C11 C16 1.404(16) .
C12 C13 1.382(16) .
C13 C14 1.346(19) .
C14 C15 1.39(2) .
C15 C16 1.401(17) .
C21 C22 1.359(16) .
C21 C26 1.361(16) .
C22 C23 1.393(18) .
C23 C24 1.37(2) .
C24 C25 1.33(2) .
C25 C26 1.381(17) .
C31 C32 1.379(16) .
C31 C36 1.386(14) .
C32 C33 1.389(15) .
C33 C34 1.350(15) .
C34 C35 1.365(16) .
C35 C36 1.373(16) .
C41 C46 1.354(15) .
C41 C42 1.394(15) .
C42 C43 1.363(15) .
C43 C44 1.367(16) .
C44 C45 1.39(2) .
C45 C46 1.373(19) .
Cl4 C99 1.789(19) .
Cl3 C99 1.67(2) .
