#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/05/4000595.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_4000595
_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            'C24 H24 Bi Br3 S6'
_chemical_formula_weight         953.50
_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                108.0052(5)
_cell_angle_beta                 99.8834(5)
_cell_angle_gamma                97.6791(5)
_cell_formula_units_Z            2
_cell_length_a                   8.00120(10)
_cell_length_b                   14.1769(2)
_cell_length_c                   14.1819(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1476.98(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.144
_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               4000595
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
Bi Bi 0.75141(2) -0.417020(14) 0.009620(14) 0.03703(8) Uani 1 1 d . . .
Br1 Br 0.54267(8) -0.60043(5) -0.12346(5) 0.05621(17) Uani 1 1 d . . .
Br2 Br 0.58209(9) -0.33168(6) -0.10535(5) 0.06287(18) Uani 1 1 d . . .
Br3 Br 1.01759(9) -0.41810(5) -0.08639(6) 0.05735(17) Uani 1 1 d . . .
S1 S 0.95610(19) -0.33867(11) 0.25101(11) 0.0445(3) Uani 1 1 d . . .
S2 S 0.95522(19) -0.20372(11) 0.12274(11) 0.0458(3) Uani 1 1 d . . .
S3 S 0.7592(3) 0.31480(13) 0.31437(16) 0.0665(5) Uani 1 1 d . . .
S4 S 0.6661(3) 0.39300(14) 0.52073(16) 0.0721(5) Uani 1 1 d . . .
S5 S 0.6091(2) 0.03585(14) 0.83750(12) 0.0586(4) Uani 1 1 d . . .
S6 S 0.7305(3) -0.16200(13) 0.76531(12) 0.0574(4) Uani 1 1 d . . .
C1 C 0.8016(6) -0.0938(4) 0.4293(4) 0.0339(10) Uani 1 1 d . . .
C2 C 0.8434(7) -0.1890(4) 0.3918(4) 0.0365(11) Uani 1 1 d . . .
H2 H 0.8397 -0.2316 0.4302 0.044 Uiso 1 1 calc R . .
C3 C 0.8904(6) -0.2220(4) 0.2987(4) 0.0355(10) Uani 1 1 d . . .
C4 C 0.8920(7) -0.1584(4) 0.2397(4) 0.0371(11) Uani 1 1 d . . .
C5 C 0.8526(7) -0.0652(4) 0.2760(4) 0.0393(11) Uani 1 1 d . . .
H5 H 0.8557 -0.0235 0.2367 0.047 Uiso 1 1 calc R . .
C6 C 0.8072(6) -0.0291(4) 0.3713(4) 0.0332(10) Uani 1 1 d . . .
C7 C 0.7699(6) 0.0716(4) 0.4099(4) 0.0369(11) Uani 1 1 d . . .
C8 C 0.7804(8) 0.1370(4) 0.3534(5) 0.0451(12) Uani 1 1 d . . .
H8 H 0.8103 0.1143 0.2908 0.054 Uiso 1 1 calc R . .
C9 C 0.7481(7) 0.2330(4) 0.3869(5) 0.0447(12) Uani 1 1 d . . .
C10 C 0.7029(7) 0.2679(4) 0.4819(5) 0.0455(13) Uani 1 1 d . . .
C11 C 0.6893(7) 0.2034(4) 0.5377(4) 0.0429(12) Uani 1 1 d . . .
H11 H 0.6567 0.2261 0.5995 0.051 Uiso 1 1 calc R . .
C12 C 0.7231(6) 0.1046(4) 0.5045(4) 0.0362(11) Uani 1 1 d . . .
C13 C 0.7145(6) 0.0377(4) 0.5644(4) 0.0349(10) Uani 1 1 d . . .
C14 C 0.6690(7) 0.0665(4) 0.6593(4) 0.0395(11) Uani 1 1 d . . .
H14 H 0.6374 0.1289 0.6828 0.047 Uiso 1 1 calc R . .
C15 C 0.6695(7) 0.0054(4) 0.7190(4) 0.0422(12) Uani 1 1 d . . .
C16 C 0.7192(7) -0.0898(4) 0.6840(4) 0.0414(12) Uani 1 1 d . . .
C17 C 0.7579(7) -0.1200(4) 0.5903(4) 0.0396(11) Uani 1 1 d . . .
H17 H 0.7856 -0.1835 0.5662 0.047 Uiso 1 1 calc R . .
C18 C 0.7574(6) -0.0585(4) 0.5285(4) 0.0345(10) Uani 1 1 d . . .
C19 C 0.8733(11) -0.4136(5) 0.3194(6) 0.0655(18) Uani 1 1 d . . .
H19A H 0.9042 -0.4788 0.2976 0.098 Uiso 1 1 calc R . .
H19B H 0.7495 -0.4218 0.3065 0.098 Uiso 1 1 calc R . .
H19C H 0.9216 -0.3805 0.3910 0.098 Uiso 1 1 calc R . .
C20 C 0.9035(11) -0.1167(6) 0.0591(5) 0.0662(19) Uani 1 1 d . . .
H20A H 0.9343 -0.1364 -0.0057 0.099 Uiso 1 1 calc R . .
H20B H 0.9669 -0.0498 0.0998 0.099 Uiso 1 1 calc R . .
H20C H 0.7816 -0.1172 0.0492 0.099 Uiso 1 1 calc R . .
C21 C 0.7655(11) 0.2317(6) 0.1932(6) 0.069(2) Uani 1 1 d . . .
H21A H 0.7724 0.2691 0.1474 0.104 Uiso 1 1 calc R . .
H21B H 0.6625 0.1799 0.1673 0.104 Uiso 1 1 calc R . .
H21C H 0.8651 0.2012 0.1993 0.104 Uiso 1 1 calc R . .
C22 C 0.6030(14) 0.4078(7) 0.6368(8) 0.092(3) Uani 1 1 d . . .
H22A H 0.5808 0.4747 0.6638 0.137 Uiso 1 1 calc R . .
H22B H 0.6941 0.3980 0.6844 0.137 Uiso 1 1 calc R . .
H22C H 0.4999 0.3588 0.6255 0.137 Uiso 1 1 calc R . .
C23 C 0.5780(10) 0.1615(6) 0.8630(6) 0.0651(18) Uani 1 1 d . . .
H23A H 0.5444 0.1843 0.9268 0.098 Uiso 1 1 calc R . .
H23B H 0.4888 0.1641 0.8096 0.098 Uiso 1 1 calc R . .
H23C H 0.6840 0.2044 0.8664 0.098 Uiso 1 1 calc R . .
C24 C 0.7622(11) -0.2804(6) 0.6868(6) 0.0678(19) Uani 1 1 d . . .
H24A H 0.7699 -0.3255 0.7250 0.102 Uiso 1 1 calc R . .
H24B H 0.8674 -0.2701 0.6641 0.102 Uiso 1 1 calc R . .
H24C H 0.6664 -0.3092 0.6289 0.102 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
Bi Br2 2.6185(7) . ?
Bi Br3 2.7168(6) . ?
Bi Br1 2.7992(6) . ?
Bi S2 3.0269(14) . ?
Bi Br1 3.0688(6) 2_645 ?
Br1 Bi 3.0688(6) 2_645 ?
S1 C3 1.770(5) . ?
S1 C19 1.783(7) . ?
S2 C4 1.770(5) . ?
S2 C20 1.790(7) . ?
S3 C21 1.771(8) . ?
S3 C9 1.775(6) . ?
S4 C22 1.763(10) . ?
S4 C10 1.769(6) . ?
S5 C23 1.765(8) . ?
S5 C15 1.770(6) . ?
S6 C16 1.762(6) . ?
S6 C24 1.782(8) . ?
C1 C2 1.398(7) . ?
C1 C6 1.410(7) . ?
C1 C18 1.463(7) . ?
C2 C3 1.393(7) . ?
C3 C4 1.407(7) . ?
C4 C5 1.363(8) . ?
C5 C6 1.417(7) . ?
C6 C7 1.454(7) . ?
C7 C8 1.403(8) . ?
C7 C12 1.410(7) . ?
C8 C9 1.372(8) . ?
C9 C10 1.413(9) . ?
C10 C11 1.387(8) . ?
C11 C12 1.412(7) . ?
C12 C13 1.458(7) . ?
C13 C14 1.406(7) . ?
C13 C18 1.412(7) . ?
C14 C15 1.386(8) . ?
C15 C16 1.422(8) . ?
C16 C17 1.369(8) . ?
C17 C18 1.413(7) . ?
