#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100782.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_8100782
loop_
_publ_author_name
'Jin, Qiong-Hua'
'Zheng,  He-Gen'
'Yu, Kai-Bei'
_publ_section_title
;
Crystal structure of μ₃-bromo-2:3:4κ³Br-oxo-1\kO-
tri-μ₃-sulfido-1:2:3κ³S;1:2:4κ³S;-1:3:4κ
³S-tris(triphenylphosphine)-2\kP;3\kP;4\kP;-tricopper 
molybdenum---quinoline (2:1), {MoOS₃Cu₃Br[P(C₆H₅)₃]₃} 
· 0.5C₉H₇N
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              612
_journal_page_last               614
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     '[MoOS3 Cu3 Br(P(C6H5)3)3] . 0.5C9 H7 N'
_chemical_formula_sum            'C58.5 H48.5 Br Cu3 Mo N0.5 O P3 S3'
_chemical_formula_weight         1330.04
_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                76.23(2)
_cell_angle_beta                 86.08(2)
_cell_angle_gamma                65.17(2)
_cell_formula_units_Z            2
_cell_length_a                   11.808(2)
_cell_length_b                   13.108(3)
_cell_length_c                   20.402(4)
_cell_measurement_temperature    295(2)
_cell_volume                     2781.7(10)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.588
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C58.50 H48.50 Br1 Cu3 Mo1 N0.50 O1 P3 S3'
_cod_database_code               8100782
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
Mo Mo 0.85374(4) 0.51991(4) 0.82280(2) 0.04384(13) Uani 1 2 d . . .
Cu1 Cu 0.71729(6) 0.46226(6) 0.74876(3) 0.05078(19) Uani 1 2 d . . .
Cu2 Cu 0.60955(6) 0.66863(6) 0.82686(4) 0.0592(2) Uani 1 2 d . . .
Cu3 Cu 0.79372(7) 0.67552(6) 0.70209(3) 0.0578(2) Uani 1 2 d . . .
Br Br 0.55568(5) 0.68933(5) 0.68937(3) 0.05214(16) Uani 1 2 d . . .
S1 S 0.69474(12) 0.47089(11) 0.85962(7) 0.0474(4) Uani 1 2 d . . .
S2 S 0.77801(13) 0.71360(12) 0.80664(7) 0.0539(4) Uani 1 2 d . . .
S3 S 0.89855(11) 0.47981(11) 0.71968(7) 0.0464(4) Uani 1 2 d . . .
P1 P 0.65216(12) 0.35469(11) 0.70638(7) 0.0423(3) Uani 1 2 d . . .
P2 P 0.43702(13) 0.76934(12) 0.87506(7) 0.0519(4) Uani 1 2 d . . .
P3 P 0.83167(13) 0.78962(12) 0.61263(7) 0.0451(4) Uani 1 2 d . . .
O O 0.9814(3) 0.4494(3) 0.8763(2) 0.0827(13) Uani 1 2 d . . .
C1 C 0.6683(4) 0.3659(4) 0.6158(3) 0.0425(13) Uani 1 2 d . . .
C2 C 0.6360(5) 0.4741(5) 0.5740(3) 0.0598(16) Uani 1 2 d . . .
H2 H 0.6092 0.5382 0.5927 0.072 Uiso 1 2 calc R . .
C3 C 0.6427(6) 0.4888(6) 0.5050(3) 0.0787(19) Uani 1 2 d . . .
H3 H 0.6198 0.5626 0.4776 0.094 Uiso 1 2 calc R . .
C4 C 0.6832(6) 0.3951(6) 0.4765(3) 0.0741(19) Uani 1 2 d . . .
H4 H 0.6885 0.4050 0.4298 0.089 Uiso 1 2 calc R . .
C5 C 0.7159(5) 0.2864(6) 0.5176(3) 0.0695(18) Uani 1 2 d . . .
H5 H 0.7429 0.2225 0.4986 0.083 Uiso 1 2 calc R . .
C6 C 0.7086(5) 0.2719(5) 0.5867(3) 0.0609(16) Uani 1 2 d . . .
H6 H 0.7311 0.1981 0.6141 0.073 Uiso 1 2 calc R . .
C7 C 0.7352(5) 0.2029(4) 0.7420(3) 0.0466(13) Uani 1 2 d . . .
C8 C 0.6784(6) 0.1265(5) 0.7594(3) 0.0658(17) Uani 1 2 d . . .
H8 H 0.5919 0.1547 0.7563 0.079 Uiso 1 2 calc R . .
C9 C 0.7491(8) 0.0096(6) 0.7811(4) 0.093(2) Uani 1 2 d . . .
H9 H 0.7100 -0.0402 0.7943 0.112 Uiso 1 2 calc R . .
C10 C 0.8770(8) -0.0339(6) 0.7832(4) 0.101(3) Uani 1 2 d . . .
H10 H 0.9243 -0.1133 0.7956 0.121 Uiso 1 2 calc R . .
C11 C 0.9351(7) 0.0394(6) 0.7672(4) 0.098(2) Uani 1 2 d . . .
H11 H 1.0217 0.0105 0.7698 0.117 Uiso 1 2 calc R . .
C12 C 0.8636(5) 0.1562(5) 0.7473(3) 0.0705(18) Uani 1 2 d . . .
H12 H 0.9035 0.2057 0.7369 0.085 Uiso 1 2 calc R . .
C13 C 0.4898(4) 0.3833(4) 0.7188(2) 0.0416(13) Uani 1 2 d . . .
C14 C 0.4245(5) 0.3528(5) 0.6790(3) 0.0650(17) Uani 1 2 d . . .
H14 H 0.4630 0.3206 0.6430 0.078 Uiso 1 2 calc R . .
C15 C 0.3028(6) 0.3698(6) 0.6925(3) 0.077(2) Uani 1 2 d . . .
H15 H 0.2597 0.3499 0.6649 0.092 Uiso 1 2 calc R . .
C16 C 0.2449(5) 0.4149(5) 0.7448(4) 0.076(2) Uani 1 2 d . . .
H16 H 0.1636 0.4237 0.7543 0.092 Uiso 1 2 calc R . .
C17 C 0.3074(6) 0.4475(6) 0.7839(4) 0.089(2) Uani 1 2 d . . .
H17 H 0.2681 0.4800 0.8196 0.106 Uiso 1 2 calc R . .
C18 C 0.4293(5) 0.4322(5) 0.7701(3) 0.0648(17) Uani 1 2 d . . .
H18 H 0.4706 0.4557 0.7965 0.078 Uiso 1 2 calc R . .
C19 C 0.4727(5) 0.7868(4) 0.9558(3) 0.0554(15) Uani 1 2 d . . .
C20 C 0.4077(6) 0.7708(5) 1.0132(3) 0.0743(19) Uani 1 2 d . . .
H20 H 0.3417 0.7503 1.0114 0.089 Uiso 1 2 calc R . .
C21 C 0.4390(7) 0.7851(7) 1.0731(4) 0.099(2) Uani 1 2 d . . .
H21 H 0.3948 0.7725 1.1114 0.119 Uiso 1 2 calc R . .
C22 C 0.5334(8) 0.8171(7) 1.0775(4) 0.101(3) Uani 1 2 d . . .
H22 H 0.5515 0.8300 1.1176 0.122 Uiso 1 2 calc R . .
C23 C 0.6006(8) 0.8297(7) 1.0218(4) 0.114(3) Uani 1 2 d . . .
H23 H 0.6673 0.8490 1.0240 0.137 Uiso 1 2 calc R . .
C24 C 0.5698(7) 0.8138(6) 0.9611(3) 0.088(2) Uani 1 2 d . . .
H24 H 0.6172 0.8220 0.9235 0.106 Uiso 1 2 calc R . .
C25 C 0.3295(5) 0.6999(5) 0.8947(3) 0.0508(14) Uani 1 2 d . . .
C26 C 0.3755(5) 0.5870(5) 0.9284(3) 0.0673(17) Uani 1 2 d . . .
H26 H 0.4606 0.5481 0.9391 0.081 Uiso 1 2 calc R . .
C27 C 0.3004(6) 0.5270(6) 0.9476(3) 0.0753(19) Uani 1 2 d . . .
H27 H 0.3346 0.4507 0.9722 0.090 Uiso 1 2 calc R . .
C28 C 0.1772(7) 0.5813(6) 0.9300(4) 0.087(2) Uani 1 2 d . . .
H28 H 0.1253 0.5433 0.9429 0.105 Uiso 1 2 calc R . .
C29 C 0.1316(7) 0.6900(7) 0.8939(5) 0.122(3) Uani 1 2 d . . .
H29 H 0.0480 0.7259 0.8796 0.146 Uiso 1 2 calc R . .
C30 C 0.2057(6) 0.7522(6) 0.8768(4) 0.098(2) Uani 1 2 d . . .
H30 H 0.1701 0.8291 0.8532 0.117 Uiso 1 2 calc R . .
C31 C 0.3430(5) 0.9164(4) 0.8305(3) 0.0529(14) Uani 1 2 d . . .
C32 C 0.3382(5) 0.9471(5) 0.7606(3) 0.0678(17) Uani 1 2 d . . .
H32 H 0.3869 0.8916 0.7371 0.081 Uiso 1 2 calc R . .
C33 C 0.2642(6) 1.0566(6) 0.7244(3) 0.079(2) Uani 1 2 d . . .
H33 H 0.2603 1.0739 0.6774 0.095 Uiso 1 2 calc R . .
C34 C 0.1981(6) 1.1376(5) 0.7582(4) 0.083(2) Uani 1 2 d . . .
H34 H 0.1500 1.2123 0.7342 0.100 Uiso 1 2 calc R . .
C35 C 0.1997(7) 1.1131(6) 0.8266(4) 0.101(3) Uani 1 2 d . . .
H35 H 0.1530 1.1706 0.8491 0.122 Uiso 1 2 calc R . .
C36 C 0.2704(6) 1.0035(5) 0.8623(3) 0.083(2) Uani 1 2 d . . .
H36 H 0.2697 0.9870 0.9092 0.100 Uiso 1 2 calc R . .
C37 C 0.7024(5) 0.9272(4) 0.5822(3) 0.0494(14) Uani 1 2 d . . .
C38 C 0.6809(5) 0.9872(5) 0.5149(3) 0.0631(16) Uani 1 2 d . . .
H38 H 0.7351 0.9555 0.4826 0.076 Uiso 1 2 calc R . .
C39 C 0.5806(7) 1.0927(6) 0.4952(4) 0.082(2) Uani 1 2 d . . .
H39 H 0.5675 1.1324 0.4501 0.098 Uiso 1 2 calc R . .
C40 C 0.5013(7) 1.1376(6) 0.5427(5) 0.095(3) Uani 1 2 d . . .
H40 H 0.4334 1.2086 0.5295 0.115 Uiso 1 2 calc R . .
C41 C 0.5183(6) 1.0823(6) 0.6082(4) 0.087(2) Uani 1 2 d . . .
H41 H 0.4627 1.1145 0.6399 0.104 Uiso 1 2 calc R . .
C42 C 0.6193(5) 0.9770(5) 0.6280(3) 0.0639(17) Uani 1 2 d . . .
H42 H 0.6313 0.9389 0.6734 0.077 Uiso 1 2 calc R . .
C43 C 0.9616(5) 0.8226(5) 0.6275(2) 0.0472(13) Uani 1 2 d . . .
C44 C 1.0644(6) 0.7344(5) 0.6640(3) 0.0697(18) Uani 1 2 d . . .
H44 H 1.0630 0.6629 0.6827 0.084 Uiso 1 2 calc R . .
C45 C 1.1680(6) 0.7511(7) 0.6730(3) 0.085(2) Uani 1 2 d . . .
H45 H 1.2374 0.6897 0.6964 0.102 Uiso 1 2 calc R . .
C46 C 1.1725(7) 0.8543(7) 0.6486(4) 0.086(2) Uani 1 2 d . . .
H46 H 1.2435 0.8650 0.6552 0.103 Uiso 1 2 calc R . .
C47 C 1.0699(7) 0.9424(6) 0.6141(4) 0.090(2) Uani 1 2 d . . .
H47 H 1.0716 1.0142 0.5970 0.108 Uiso 1 2 calc R . .
C48 C 0.9644(5) 0.9287(5) 0.6037(3) 0.0654(17) Uani 1 2 d . . .
H48 H 0.8951 0.9909 0.5807 0.078 Uiso 1 2 calc R . .
C49 C 0.8773(4) 0.7300(4) 0.5389(3) 0.0445(13) Uani 1 2 d . . .
C50 C 0.8283(5) 0.6566(5) 0.5278(3) 0.0556(15) Uani 1 2 d . . .
H50 H 0.7757 0.6365 0.5590 0.067 Uiso 1 2 calc R . .
C51 C 0.8566(6) 0.6125(5) 0.4708(3) 0.0720(18) Uani 1 2 d . . .
H51 H 0.8213 0.5645 0.4636 0.086 Uiso 1 2 calc R . .
C52 C 0.9349(6) 0.6381(6) 0.4253(3) 0.0753(19) Uani 1 2 d . . .
H52 H 0.9525 0.6087 0.3868 0.090 Uiso 1 2 calc R . .
C53 C 0.9878(5) 0.7068(6) 0.4361(3) 0.079(2) Uani 1 2 d . . .
H53 H 1.0423 0.7242 0.4051 0.095 Uiso 1 2 calc R . .
C54 C 0.9606(5) 0.7513(5) 0.4934(3) 0.0655(17) Uani 1 2 d . . .
H54 H 0.9994 0.7964 0.5011 0.079 Uiso 1 2 calc R . .
C55 C 1.0455(5) -0.0311(5) 1.0256(3) 0.125(4) Uani 1 2 d D . .
C56 C 1.0676(11) -0.1449(7) 1.0544(6) 0.206(7) Uani 0.75 2 d PD A 1
H56 H 1.1292 -0.1879 1.0883 0.247 Uiso 0.75 2 calc PR A 1
N56 N 1.0676(11) -0.1449(7) 1.0544(6) 0.206(7) Uani 0.25 2 d P A 2
C57 C 0.999(2) -0.1957(8) 1.0332(10) 0.270(12) Uani 1 2 d D . .
H57 H 1.0136 -0.2720 1.0533 0.324 Uiso 1 2 calc R A 1
C58 C 0.9072(14) -0.1324(11) 0.9818(8) 0.253(10) Uani 1 2 d D A .
H58 H 0.8623 -0.1666 0.9667 0.303 Uiso 1 2 calc R B 1
C59 C 0.8837(8) -0.0174(10) 0.9533(5) 0.198(6) Uani 0.75 2 d PD . 1
H59 H 0.8207 0.0265 0.9202 0.238 Uiso 0.75 2 calc PR . 1
N59 N 0.8837(8) -0.0174(10) 0.9533(5) 0.198(6) Uani 0.25 2 d P . 2
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
Mo O 1.701(4) . y
Mo S2 2.2560(16) . y
Mo S1 2.2566(14) . y
Mo S3 2.2635(15) . y
Mo Cu1 2.7107(9) . y
Mo Cu3 2.7131(11) . y
Mo Cu2 2.7285(11) . y
Cu1 P1 2.2157(14) . y
Cu1 S3 2.2718(14) . y
Cu1 S1 2.2833(15) . y
Cu1 Br 2.7925(13) . y
Cu2 P2 2.2239(16) . y
Cu2 S2 2.2873(16) . y
Cu2 S1 2.2922(16) . y
Cu2 Br 2.8432(11) . y
Cu3 P3 2.2182(16) . y
Cu3 S3 2.2798(16) . y
Cu3 S2 2.2820(16) . y
Cu3 Br 2.7660(10) . y
P1 C7 1.794(5) . ?
P1 C13 1.804(5) . ?
P1 C1 1.821(5) . ?
P2 C31 1.812(5) . ?
P2 C19 1.817(6) . ?
P2 C25 1.824(5) . ?
P3 C37 1.803(5) . ?
P3 C49 1.806(5) . ?
P3 C43 1.821(5) . ?
C1 C2 1.377(7) . ?
C1 C6 1.384(6) . ?
C2 C3 1.376(7) . ?
C3 C4 1.373(7) . ?
C4 C5 1.377(8) . ?
C5 C6 1.379(7) . ?
C7 C12 1.377(7) . ?
C7 C8 1.394(7) . ?
C8 C9 1.376(8) . ?
C9 C10 1.372(9) . ?
C10 C11 1.369(9) . ?
C11 C12 1.374(8) . ?
C13 C18 1.360(6) . ?
C13 C14 1.382(7) . ?
C14 C15 1.377(7) . ?
C15 C16 1.349(8) . ?
C16 C17 1.366(8) . ?
C17 C18 1.386(7) . ?
C19 C24 1.352(7) . ?
C19 C20 1.378(7) . ?
C20 C21 1.377(8) . ?
C21 C22 1.360(9) . ?
C22 C23 1.358(9) . ?
C23 C24 1.399(8) . ?
C25 C26 1.360(7) . ?
C25 C30 1.361(7) . ?
C26 C27 1.397(7) . ?
C27 C28 1.353(8) . ?
C28 C29 1.332(9) . ?
C29 C30 1.405(9) . ?
C31 C36 1.383(7) . ?
C31 C32 1.386(7) . ?
C32 C33 1.378(7) . ?
C33 C34 1.338(8) . ?
C34 C35 1.355(8) . ?
C35 C36 1.368(8) . ?
C37 C42 1.375(7) . ?
C37 C38 1.391(7) . ?
C38 C39 1.379(8) . ?
C39 C40 1.360(9) . ?
C40 C41 1.344(9) . ?
C41 C42 1.382(8) . ?
C43 C48 1.374(7) . ?
C43 C44 1.379(7) . ?
C44 C45 1.361(8) . ?
C45 C46 1.348(8) . ?
C46 C47 1.361(8) . ?
C47 C48 1.368(7) . ?
C49 C54 1.375(6) . ?
C49 C50 1.379(7) . ?
C50 C51 1.379(7) . ?
C51 C52 1.350(8) . ?
C52 C53 1.355(8) . ?
C53 C54 1.387(7) . ?
C55 C56 1.384(4) . ?
C55 C59 1.384(3) 2_757 ?
C55 N59 1.384(3) 2_757 ?
C55 C55 1.385(4) 2_757 ?
C56 C57 1.390(4) . ?
C57 C58 1.394(4) . ?
C58 C59 1.393(3) . ?
C59 C55 1.384(3) 2_757 ?
