#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:42:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179343 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/40/4324027.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_4324027
loop_
_publ_author_name
'John A. Schlueter'
'Urs Geiser'
'H. Hau Wang'
'Michael L. VanZile'
'Shannon B. Fox'
'Jack M. Williams'
'Antonio Laguna'
'Mariano Laguna'
'Dieter Naumann'
'Thomas Roy'
_publ_contact_author
;
Dr. Urs Geiser
Chemistry and Materials Science Divisions
Argonne National Laboratory
9700 South Cass Avenue
Argonne, IL 60439, USA
;
_publ_contact_author_email       geiser@anchx4.chm.anl.gov
_publ_contact_author_fax         '(630) 252-9151'
_publ_contact_author_phone       '(630) 252-3509'
_publ_section_title
;
 Electrochemical Synthesis and Crystallization of a Novel Tetraarylaurate
 Anion: Synthesis, Structure, and Physical Properties of
 (BEDT-TTF)Au(C6Cl5)4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4265
_journal_page_last               4269
_journal_paper_doi               10.1021/ic970274w
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source
;
Crystal grown by electrocrystallization
;
_chemical_formula_moiety         '(C10 H8 S8)+, (C24 Au Cl20)-'
_chemical_formula_sum            'C34 H8 Au Cl20 S8'
_chemical_formula_weight         1578.85
_chemical_name_common
;
Bis(ethylenedithio)tetrathiafulvalenium Tetrakis(pentachlorophenyl)aurate(III)
;
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.3960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7835(9)
_cell_length_b                   20.2270(12)
_cell_length_c                   16.7303(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    25
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.00
_cell_volume                     4904.2(5)
_computing_cell_refinement       'SAINT v.4.0.5 (Siemens Co., 1996)'
_computing_data_collection       'SMART v.4.0.5 (Siemens Co., 1996)'
_computing_data_reduction        'SAINT v.4.0.5 (Siemens Co., 1996)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material
'Locally modified UCLA package: TABLES and PUBLIST (Strouse, 1985)'
_computing_structure_refinement
'Locally modified ORFLS (Busing & Levy, 1980)'
_computing_structure_solution
;
MULTAN-80 (Main, Fiske, Hull, Lessinger, Germain, Declercq & Woolfson, 1980)
;
_diffrn_ambient_temperature      25(2)
_diffrn_measurement_device
;
Siemens SMART diffractometer with CCD-based area detector
;
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18821
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    4.46
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_description       block
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.75
_refine_ls_extinction_coef       0.006(4)
_refine_ls_extinction_expression 'Larson (1967)'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   1.629
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     592
_refine_ls_number_reflns         6046
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0004F²)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          6046
_reflns_number_total             6984
_reflns_observed_criterion       'F > 4.0 sigma(F)'
_cod_data_source_file            ic970274w.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/(\s^2^(F)+0.0004F^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/(\s^2^(F)+0.0004F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4904.3(5)
_cod_database_code               4324027
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
Au1 0.74139(3) 0.22915(2) 0.47165(3) 0.0431(2) Uani d
Cl22 0.6869(2) 0.3307(2) 0.3074(2) 0.0693(13) Uani d
Cl23 0.6936(3) 0.4823(2) 0.3085(3) 0.101(2) Uani d
Cl24 0.7447(3) 0.5592(2) 0.4719(3) 0.121(2) Uani d
Cl25 0.7864(3) 0.4820(2) 0.6364(3) 0.101(2) Uani d
Cl26 0.7864(2) 0.3309(2) 0.6371(2) 0.0683(13) Uani d
Cl32 0.9062(2) 0.28571(14) 0.3744(2) 0.0560(11) Uani d
Cl33 1.1154(2) 0.2899(2) 0.4428(2) 0.0786(14) Uani d
Cl34 1.1931(2) 0.2442(2) 0.6200(2) 0.088(2) Uani d
Cl35 1.0633(2) 0.1811(2) 0.7226(2) 0.0764(14) Uani d
Cl36 0.8539(2) 0.1749(2) 0.6566(2) 0.0665(12) Uani d
Cl42 0.8518(3) 0.1266(2) 0.3592(2) 0.087(2) Uani d
Cl43 0.8636(5) -0.0250(2) 0.3711(4) 0.199(4) Uani d
Cl44 0.7669(6) -0.1004(2) 0.4919(4) 0.254(6) Uani d
Cl45 0.6414(4) -0.0251(2) 0.5882(3) 0.139(3) Uani d
Cl46 0.6370(3) 0.1265(2) 0.5861(2) 0.0826(15) Uani d
Cl52 0.6337(2) 0.1732(2) 0.2856(2) 0.0652(12) Uani d
Cl53 0.4238(2) 0.1608(2) 0.2248(2) 0.0822(15) Uani d
Cl54 0.2889(2) 0.2029(2) 0.3345(2) 0.0786(14) Uani d
Cl55 0.3638(2) 0.2614(2) 0.5060(2) 0.0732(13) Uani d
Cl56 0.5719(2) 0.2793(2) 0.5680(2) 0.0618(11) Uani d
C21 0.7382(8) 0.3342(5) 0.4721(8) 0.052(4) Uani d
C22 0.7152(7) 0.3706(5) 0.4004(7) 0.050(4) Uani d
C23 0.7185(8) 0.4391(6) 0.3990(9) 0.070(6) Uani d
C24 0.7391(9) 0.4737(6) 0.4724(11) 0.076(6) Uani d
C25 0.7599(8) 0.4395(6) 0.5450(8) 0.063(5) Uani d
C26 0.7584(8) 0.3707(6) 0.5440(7) 0.052(4) Uani d
C31 0.8842(7) 0.2319(5) 0.5177(6) 0.046(4) Uani d
C32 0.9471(7) 0.2569(5) 0.4722(6) 0.044(4) Uani d
C33 1.0406(7) 0.2590(5) 0.5022(7) 0.050(4) Uani d
C34 1.0767(7) 0.2375(6) 0.5801(7) 0.054(4) Uani d
C35 1.0192(8) 0.2096(5) 0.6265(6) 0.050(4) Uani d
C36 0.9248(8) 0.2079(5) 0.5946(6) 0.051(4) Uani d
C41 0.7471(7) 0.1252(5) 0.4729(6) 0.035(3) Uani d
C42 0.7942(10) 0.0883(7) 0.4271(7) 0.073(6) Uani d
C43 0.8035(13) 0.0185(8) 0.4326(9) 0.107(8) Uani d
C44 0.758(2) -0.0158(8) 0.4832(11) 0.159(12) Uani d
C45 0.7041(13) 0.0185(7) 0.5265(9) 0.098(7) Uani d
C46 0.7009(9) 0.0871(6) 0.5223(8) 0.069(5) Uani d
C51 0.5983(7) 0.2247(5) 0.4262(6) 0.045(4) Uani d
C52 0.5630(7) 0.1980(5) 0.3502(6) 0.048(4) Uani d
C53 0.4690(9) 0.1904(5) 0.3213(7) 0.059(5) Uani d
C54 0.4048(8) 0.2099(5) 0.3690(7) 0.052(4) Uani d
C55 0.4381(8) 0.2358(6) 0.4452(7) 0.054(4) Uani d
C56 0.5355(7) 0.2444(5) 0.4728(6) 0.045(4) Uani d
S1 0.5242(3) 0.0428(2) 0.1213(3) 0.098(2) Uani d
S2 0.5307(4) -0.0916(2) 0.0650(3) 0.116(2) Uani d
S3 0.5831(3) 0.0058(2) 0.2969(3) 0.104(2) Uani d
S4 0.6029(6) -0.1469(3) 0.2289(4) 0.177(4) Uani d
C1 0.5112(9) -0.0105(6) 0.0399(8) 0.078(6) Uani d
C2 0.5599(9) -0.0164(6) 0.1955(9) 0.078(6) Uani d
C3 0.5647(11) -0.0794(6) 0.1692(9) 0.091(7) Uani d
C4 0.5392(15) -0.0683(10) 0.3381(13) 0.159(11) Uani d
C5 0.579(2) -0.1312(9) 0.3214(14) 0.20(2) Uani d
S11 -0.0488(11) 0.0426(6) -0.1856(10) 0.100(6) Uani d
S12 -0.0165(8) -0.0936(5) -0.1332(9) 0.110(5) Uani d
S13 -0.0043(6) 0.0853(4) 0.0168(7) 0.092(4) Uani d
S14 0.0288(7) -0.0532(5) 0.0545(8) 0.118(5) Uani d
S15 -0.0924(11) 0.0137(5) -0.3534(8) 0.165(7) Uani d
S16 -0.0465(9) -0.1505(5) -0.2900(9) 0.145(6) Uani d
S17 0.0416(9) 0.1314(6) 0.1861(8) 0.139(6) Uani d
S18 0.074(2) -0.0322(12) 0.235(2) 0.197(14) Uani d
C11 -0.020(3) -0.009(2) -0.104(2) 0.099(4) Uiso d
C12 -0.003(3) 0.000(2) -0.023(2) 0.0988 Uiso d
C13 -0.053(3) -0.021(2) -0.254(2) 0.0988 Uiso d
C14 -0.041(2) -0.081(2) -0.236(2) 0.0988 Uiso d
C15 0.026(3) 0.065(3) 0.117(3) 0.0988 Uiso d
C16 0.045(3) 0.000(3) 0.136(2) 0.0988 Uiso d
C17 -0.047(2) -0.054(2) -0.399(2) 0.0988 Uiso d
C18 -0.097(2) -0.119(2) -0.385(2) 0.0988 Uiso d
C19 0.077(4) 0.102(4) 0.281(4) 0.18(2) Uiso d
C20 0.109(4) 0.032(4) 0.296(4) 0.1842 Uiso d
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_2
_geom_angle_site_symmetry_3
C31 Au1 C51 179.0(4) . . .
C31 Au1 C41 89.3(4) . . .
C31 Au1 C21 89.6(4) . . .
C51 Au1 C41 89.8(4) . . .
C51 Au1 C21 91.3(4) . . .
C41 Au1 C21 178.8(4) . . .
C26 C21 C22 116.1(9) . . .
C26 C21 Au1 122.1(9) . . .
C22 C21 Au1 121.8(9) . . .
C23 C22 C21 122.6(12) . . .
C23 C22 Cl22 117.0(10) . . .
C21 C22 Cl22 120.3(9) . . .
C22 C23 C24 119.3(12) . . .
C22 C23 Cl23 121.3(11) . . .
C24 C23 Cl23 119.4(11) . . .
C25 C24 C23 119.8(12) . . .
C25 C24 Cl24 120.1(12) . . .
C23 C24 Cl24 119.9(12) . . .
C24 C25 C26 119.3(11) . . .
C24 C25 Cl25 120.2(11) . . .
C26 C25 Cl25 120.5(10) . . .
C21 C26 C25 122.7(11) . . .
C21 C26 Cl26 120.3(9) . . .
C25 C26 Cl26 116.9(9) . . .
C36 C31 C32 114.5(10) . . .
C36 C31 Au1 123.1(8) . . .
C32 C31 Au1 122.4(7) . . .
C33 C32 C31 122.6(10) . . .
C33 C32 Cl32 118.2(8) . . .
C31 C32 Cl32 119.2(8) . . .
C32 C33 C34 120.6(10) . . .
C32 C33 Cl33 120.6(8) . . .
C34 C33 Cl33 118.9(8) . . .
C33 C34 C35 119.7(10) . . .
C33 C34 Cl34 120.8(9) . . .
C35 C34 Cl34 119.5(9) . . .
C34 C35 C36 118.4(10) . . .
C34 C35 Cl35 120.2(9) . . .
C36 C35 Cl35 121.3(9) . . .
C35 C36 C31 124.1(10) . . .
C35 C36 Cl36 117.0(8) . . .
C31 C36 Cl36 118.8(9) . . .
C42 C41 C46 113.3(10) . . .
C42 C41 Au1 124.6(8) . . .
C46 C41 Au1 122.1(8) . . .
C41 C42 C43 124.4(12) . . .
C41 C42 Cl42 119.9(10) . . .
C43 C42 Cl42 115.7(11) . . .
C44 C43 C42 119.3(14) . . .
C44 C43 Cl43 119.0(13) . . .
C42 C43 Cl43 121.5(12) . . .
C45 C44 C43 118.7(15) . . .
C45 C44 Cl44 120.3(14) . . .
C43 C44 Cl44 121.0(14) . . .
C44 C45 C46 119.9(14) . . .
C44 C45 Cl45 119.2(12) . . .
C46 C45 Cl45 121.0(13) . . .
C45 C46 C41 124.3(13) . . .
C45 C46 Cl46 116.1(11) . . .
C41 C46 Cl46 119.6(9) . . .
C56 C51 C52 117.2(9) . . .
C56 C51 Au1 121.5(8) . . .
C52 C51 Au1 121.2(7) . . .
C51 C52 C53 122.1(10) . . .
C51 C52 Cl52 121.7(8) . . .
C53 C52 Cl52 116.2(8) . . .
C52 C53 C54 120.8(11) . . .
C52 C53 Cl53 122.6(9) . . .
C54 C53 Cl53 116.5(10) . . .
C55 C54 C53 118.2(11) . . .
C55 C54 Cl54 119.8(9) . . .
C53 C54 Cl54 121.9(9) . . .
C54 C55 C56 119.8(10) . . .
C54 C55 Cl55 120.7(9) . . .
C56 C55 Cl55 119.4(8) . . .
C51 C56 C55 121.8(9) . . .
C51 C56 Cl56 121.0(8) . . .
C55 C56 Cl56 117.2(8) . . .
C1 S1 C2 96.0(6) . . .
C1 S2 C3 96.4(7) . . .
C2 S3 C4 98.1(8) . . .
C5 S4 C3 106.1(9) . . .
C1 C1 S2 122.1(13) 3_655 . .
C1 C1 S1 122.9(13) 3_655 . .
S2 C1 S1 114.9(8) . . .
C3 C2 S3 123.5(12) . . .
C3 C2 S1 116.5(12) . . .
S3 C2 S1 119.9(7) . . .
C2 C3 S4 126.2(13) . . .
C2 C3 S2 115.9(12) . . .
S4 C3 S2 117.9(8) . . .
C5 C4 S3 117.6(15) . . .
C4 C5 S4 121(2) . . .
C11 S11 C13 93(2) . . .
C14 S12 C11 97(2) . . .
C15 S13 C12 97(2) . . .
C12 S14 C16 101(2) . . .
C17 S15 C13 91(2) . . .
C14 S16 C18 99(2) . . .
C19 S17 C15 109(3) . . .
C20 S18 C16 106(3) . . .
C12 C11 S11 133(4) . . .
C12 C11 S12 114(4) . . .
S11 C11 S12 112(2) . . .
C11 C12 S14 131(4) . . .
C11 C12 S13 119(4) . . .
S14 C12 S13 110(2) . . .
C14 C13 S11 125(4) . . .
C14 C13 S15 128(3) . . .
S11 C13 S15 106(3) . . .
C13 C14 S16 134(4) . . .
C13 C14 S12 113(3) . . .
S16 C14 S12 114(3) . . .
C16 C15 S13 118(4) . . .
C16 C15 S17 125(4) . . .
S13 C15 S17 116(3) . . .
C15 C16 S14 115(3) . . .
C15 C16 S18 126(4) . . .
S14 C16 S18 119(3) . . .
C18 C17 S15 111(2) . . .
C17 C18 S16 109(2) . . .
C20 C19 S17 121(5) . . .
C19 C20 S18 126(5) . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 C31 2.101(10) . .
Au1 C51 2.103(10) . .
Au1 C41 2.104(9) . .
Au1 C21 2.126(9) . .
Cl22 C22 1.728(12) . .
Cl23 C23 1.723(14) . .
Cl24 C24 1.732(13) . .
Cl25 C25 1.730(12) . .
Cl26 C26 1.730(11) . .
Cl32 C32 1.730(10) . .
Cl33 C33 1.742(11) . .
Cl34 C34 1.723(11) . .
Cl35 C35 1.710(11) . .
Cl36 C36 1.746(11) . .
Cl42 C42 1.731(12) . .
Cl43 C43 1.73(2) . .
Cl44 C44 1.72(2) . .
Cl45 C45 1.754(14) . .
Cl46 C46 1.751(13) . .
Cl52 C52 1.719(10) . .
Cl53 C53 1.729(12) . .
Cl54 C54 1.704(11) . .
Cl55 C55 1.718(11) . .
Cl56 C56 1.728(10) . .
C21 C26 1.391(15) . .
C21 C22 1.392(14) . .
C22 C23 1.39(2) . .
C23 C24 1.39(2) . .
C24 C25 1.38(2) . .
C25 C26 1.39(2) . .
C31 C36 1.395(14) . .
C31 C32 1.406(14) . .
C32 C33 1.376(14) . .
C33 C34 1.378(15) . .
C34 C35 1.381(15) . .
C35 C36 1.393(15) . .
C41 C42 1.36(2) . .
C41 C46 1.40(2) . .
C42 C43 1.42(2) . .
C43 C44 1.37(2) . .
C44 C45 1.37(2) . .
C45 C46 1.39(2) . .
C51 C56 1.384(13) . .
C51 C52 1.386(14) . .
C52 C53 1.39(2) . .
C53 C54 1.41(2) . .
C54 C55 1.376(15) . .
C55 C56 1.433(14) . .
S1 C1 1.717(13) . .
S1 C2 1.731(14) . .
S2 C1 1.704(13) . .
S2 C3 1.73(2) . .
S3 C2 1.723(14) . .
S3 C4 1.82(2) . .
S4 C5 1.69(2) . .
S4 C3 1.72(2) . .
C1 C1 1.38(3) . 3_655
C2 C3 1.35(2) . .
C4 C5 1.45(3) . .
S11 C11 1.71(4) . .
S11 C13 1.73(5) . .
S12 C14 1.70(4) . .
S12 C11 1.78(5) . .
S13 C15 1.69(5) . .
S13 C12 1.85(5) . .
S14 C12 1.69(4) . .
S14 C16 1.72(4) . .
S15 C17 1.77(3) . .
S15 C13 1.79(4) . .
S16 C14 1.67(4) . .
S16 C18 1.73(4) . .
S17 C19 1.68(7) . .
S17 C15 1.76(5) . .
S18 C20 1.68(7) . .
S18 C16 1.74(4) . .
C11 C12 1.33(4) . .
C13 C14 1.25(5) . .
C15 C16 1.38(6) . .
C17 C18 1.54(4) . .
C19 C20 1.49(8) . .
