#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/05/4000597.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_4000597
_publ_section_title
;
Evidence and characterization of a new decamolybdocobaltate cobalt salt,
an efficient precursor for hydrotreating catalyst preparation
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050377+
_journal_year                    2005
_chemical_formula_sum            'C30 H36 Bi2 Br6 S6'
_chemical_formula_weight         1486.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.9694(4)
_cell_angle_beta                 100.3993(4)
_cell_angle_gamma                94.5313(6)
_cell_formula_units_Z            2
_cell_length_a                   8.95470(10)
_cell_length_b                   14.82580(10)
_cell_length_c                   16.5651(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2081.71(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.371
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4000597
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
Bi1 Bi 0.03583(4) 0.11776(2) -0.38522(2) 0.04993(12) Uani 1 1 d . . .
Bi2 Bi -0.31701(4) 0.55793(3) 0.27796(2) 0.05498(13) Uani 1 1 d . . .
Br1 Br 0.26259(12) 0.20488(8) -0.25433(8) 0.0692(3) Uani 1 1 d . . .
Br2 Br 0.0462(2) 0.26307(11) -0.45425(10) 0.1040(5) Uani 1 1 d . . .
Br3 Br 0.22740(14) -0.00089(10) -0.46955(9) 0.0874(4) Uani 1 1 d . . .
Br4 Br -0.35910(17) 0.37752(8) 0.20579(9) 0.0799(3) Uani 1 1 d . . .
Br5 Br -0.41058(19) 0.53185(14) 0.41464(9) 0.1013(5) Uani 1 1 d . . .
Br6 Br -0.58657(13) 0.58693(10) 0.19743(9) 0.0808(4) Uani 1 1 d . . .
S1 S 0.4540(3) -0.03437(18) 0.13149(18) 0.0631(7) Uani 1 1 d . . .
S2 S 0.5027(4) 0.1245(3) 0.2905(2) 0.0825(10) Uani 1 1 d . . .
S3 S 0.0543(3) 0.54346(16) 0.29221(15) 0.0514(5) Uani 1 1 d . . .
S4 S -0.1348(3) 0.56002(14) 0.12766(15) 0.0460(5) Uani 1 1 d . . .
S5 S -0.1605(3) 0.20435(16) -0.27499(14) 0.0474(5) Uani 1 1 d . . .
S6 S -0.0549(3) -0.00359(16) -0.27326(16) 0.0547(5) Uani 1 1 d . . .
C1 C 0.1708(9) 0.1447(6) 0.0527(5) 0.0390(16) Uani 1 1 d . . .
C2 C 0.2519(10) 0.0670(6) 0.0557(6) 0.049(2) Uani 1 1 d . . .
H2 H 0.2374 0.0176 0.0070 0.058 Uiso 1 1 calc R . .
C3 C 0.3499(10) 0.0614(6) 0.1265(6) 0.0464(19) Uani 1 1 d . . .
C4 C 0.3757(10) 0.1373(7) 0.2024(6) 0.053(2) Uani 1 1 d . . .
C5 C 0.2966(10) 0.2123(7) 0.2000(6) 0.051(2) Uani 1 1 d . . .
H5 H 0.3118 0.2610 0.2492 0.061 Uiso 1 1 calc R . .
C6 C 0.1928(9) 0.2203(6) 0.1272(5) 0.0426(17) Uani 1 1 d . . .
C7 C 0.1117(9) 0.3000(6) 0.1264(6) 0.0415(17) Uani 1 1 d . . .
C8 C 0.1233(11) 0.3735(7) 0.2006(6) 0.050(2) Uani 1 1 d . . .
H8 H 0.1859 0.3702 0.2509 0.060 Uiso 1 1 calc R . .
C9 C 0.0456(10) 0.4496(6) 0.2011(5) 0.0416(17) Uani 1 1 d . . .
C10 C -0.0474(9) 0.4567(6) 0.1244(6) 0.0430(18) Uani 1 1 d . . .
C11 C -0.0620(10) 0.3852(6) 0.0519(6) 0.0441(18) Uani 1 1 d . . .
H11 H -0.1254 0.3891 0.0021 0.053 Uiso 1 1 calc R . .
C12 C 0.0167(9) 0.3061(6) 0.0507(5) 0.0389(16) Uani 1 1 d . . .
C13 C 0.0009(9) 0.2317(6) -0.0274(5) 0.0385(16) Uani 1 1 d . . .
C14 C -0.0793(9) 0.2399(6) -0.1064(5) 0.0419(17) Uani 1 1 d . . .
H14 H -0.1255 0.2935 -0.1085 0.050 Uiso 1 1 calc R . .
C15 C -0.0909(9) 0.1717(6) -0.1795(5) 0.0403(17) Uani 1 1 d . . .
C16 C -0.0297(10) 0.0869(6) -0.1775(5) 0.0436(18) Uani 1 1 d . . .
C17 C 0.0496(10) 0.0775(6) -0.1021(6) 0.0443(18) Uani 1 1 d . . .
H17 H 0.0902 0.0219 -0.1008 0.053 Uiso 1 1 calc R . .
C18 C 0.0723(9) 0.1497(5) -0.0256(5) 0.0394(16) Uani 1 1 d . . .
C19 C 0.3824(12) -0.1156(6) 0.0280(7) 0.056(2) Uani 1 1 d . . .
H19A H 0.2717 -0.1283 0.0170 0.067 Uiso 1 1 calc R . .
H19B H 0.4114 -0.0897 -0.0162 0.067 Uiso 1 1 calc R . .
C20 C 0.4535(15) -0.2040(9) 0.0304(10) 0.085(4) Uani 1 1 d . . .
H20A H 0.4186 -0.2496 -0.0233 0.128 Uiso 1 1 calc R . .
H20B H 0.4243 -0.2286 0.0747 0.128 Uiso 1 1 calc R . .
H20C H 0.5630 -0.1903 0.0413 0.128 Uiso 1 1 calc R . .
C21 C 0.505(2) 0.2335(13) 0.3743(10) 0.107(5) Uani 1 1 d . . .
H21A H 0.5949 0.2418 0.4189 0.128 Uiso 1 1 calc R . .
H21B H 0.5089 0.2869 0.3502 0.128 Uiso 1 1 calc R . .
C22 C 0.368(3) 0.2289(19) 0.4099(14) 0.156(9) Uani 1 1 d . . .
H22A H 0.3708 0.2857 0.4531 0.233 Uiso 1 1 calc R . .
H22B H 0.3648 0.1765 0.4345 0.233 Uiso 1 1 calc R . .
H22C H 0.2789 0.2214 0.3658 0.233 Uiso 1 1 calc R . .
C23 C 0.1324(15) 0.4968(9) 0.3799(7) 0.077(3) Uani 1 1 d . . .
H23A H 0.2260 0.4718 0.3693 0.092 Uiso 1 1 calc R . .
H23B H 0.1596 0.5480 0.4312 0.092 Uiso 1 1 calc R . .
C24 C 0.029(2) 0.4221(10) 0.3957(8) 0.092(4) Uani 1 1 d . . .
H24A H 0.0801 0.4017 0.4430 0.139 Uiso 1 1 calc R . .
H24B H 0.0038 0.3701 0.3460 0.139 Uiso 1 1 calc R . .
H24C H -0.0626 0.4464 0.4082 0.139 Uiso 1 1 calc R . .
C25 C -0.2645(11) 0.5331(7) 0.0249(6) 0.052(2) Uani 1 1 d . . .
H25A H -0.2078 0.5203 -0.0204 0.062 Uiso 1 1 calc R . .
H25B H -0.3373 0.4785 0.0181 0.062 Uiso 1 1 calc R . .
C26 C -0.3473(11) 0.6178(7) 0.0217(8) 0.060(2) Uani 1 1 d . . .
H26A H -0.4172 0.6060 -0.0320 0.091 Uiso 1 1 calc R . .
H26B H -0.2742 0.6714 0.0285 0.091 Uiso 1 1 calc R . .
H26C H -0.4031 0.6298 0.0667 0.091 Uiso 1 1 calc R . .
C27 C -0.3516(11) 0.1424(10) -0.3193(8) 0.070(3) Uani 1 1 d . . .
H27A H -0.3470 0.0759 -0.3405 0.084 Uiso 1 1 calc R . .
H27B H -0.4129 0.1507 -0.2760 0.084 Uiso 1 1 calc R . .
C28 C -0.4207(14) 0.1817(12) -0.3901(9) 0.085(4) Uani 1 1 d . . .
H28A H -0.5221 0.1498 -0.4151 0.128 Uiso 1 1 calc R . .
H28B H -0.3589 0.1734 -0.4323 0.128 Uiso 1 1 calc R . .
H28C H -0.4257 0.2473 -0.3683 0.128 Uiso 1 1 calc R . .
C29 C 0.1118(17) -0.0655(9) -0.2593(10) 0.091(4) Uani 1 1 d . . .
H29A H 0.1475 -0.0782 -0.3123 0.109 Uiso 1 1 calc R . .
H29B H 0.1919 -0.0228 -0.2168 0.109 Uiso 1 1 calc R . .
C30 C 0.098(3) -0.1492(13) -0.236(2) 0.169(11) Uani 1 1 d . . .
H30A H 0.1947 -0.1734 -0.2311 0.253 Uiso 1 1 calc R . .
H30B H 0.0222 -0.1939 -0.2778 0.253 Uiso 1 1 calc R . .
H30C H 0.0677 -0.1382 -0.1817 0.253 Uiso 1 1 calc R . .
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
Bi1 Br1 2.6714(11) . ?
Bi1 Br2 2.6746(14) . ?
Bi1 Br3 2.8538(12) . ?
Bi1 S5 2.908(2) . ?
Bi1 S6 3.043(3) . ?
Bi1 Br3 3.1050(13) 2_554 ?
Bi2 Br4 2.6191(12) . ?
Bi2 Br5 2.6521(13) . ?
Bi2 Br6 2.6588(13) . ?
Br3 Bi1 3.1050(13) 2_554 ?
S1 C3 1.769(8) . ?
S1 C19 1.812(11) . ?
S2 C4 1.740(9) . ?
S2 C21 1.855(18) . ?
S3 C9 1.774(8) . ?
S3 C23 1.810(12) . ?
S4 C10 1.768(8) . ?
S4 C25 1.814(10) . ?
S5 C15 1.785(8) . ?
S5 C27 1.812(11) . ?
S6 C16 1.778(8) . ?
S6 C29 1.822(12) . ?
C1 C2 1.416(12) . ?
C1 C6 1.423(12) . ?
C1 C18 1.453(11) . ?
C2 C3 1.357(12) . ?
C3 C4 1.438(14) . ?
C4 C5 1.370(13) . ?
C5 C6 1.420(12) . ?
C6 C7 1.436(11) . ?
C7 C12 1.410(12) . ?
C7 C8 1.414(13) . ?
C8 C9 1.370(12) . ?
C9 C10 1.420(12) . ?
C10 C11 1.375(12) . ?
C11 C12 1.413(12) . ?
C12 C13 1.460(12) . ?
C13 C14 1.413(11) . ?
C13 C18 1.421(11) . ?
C14 C15 1.358(12) . ?
C15 C16 1.415(12) . ?
C16 C17 1.366(12) . ?
C17 C18 1.418(12) . ?
C19 C20 1.509(14) . ?
C21 C22 1.45(3) . ?
C23 C24 1.487(19) . ?
C25 C26 1.515(13) . ?
C27 C28 1.491(16) . ?
C29 C30 1.39(2) . ?
