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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/09/2100973.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100973
loop_
_publ_author_name
'Maginn, S. J.'
'Harding, M. M.'
'Campbell, J. W.'
_publ_section_title
;
 Structure determination of a complex pentamolybdodisulfate from
 synchrotron radiation Laue diffraction photographs: derivation and
 application of a wavelength-dependent absorption correction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              520
_journal_page_last               524
_journal_paper_doi               10.1107/S0108768192011662
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '4(C8 H20 N1),C7 H5 N1,Mo5 O23 S2'
_chemical_formula_sum            'C39 H85 Mo5 N5 O23 S2'
_chemical_formula_weight         1530.8
_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_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 88.020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.712(5)
_cell_length_b                   30.83(2)
_cell_length_c                   14.745(6)
_cell_volume                     5775(5)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6
_exptl_absorpt_coefficient_mu    4.289
_exptl_crystal_density_diffrn    1.76
_exptl_crystal_F_000             3100
_cod_data_source_file            mu0303.cif
_cod_data_source_block           mu0303a
_cod_original_cell_volume        5775.3
_cod_database_code               2100973
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mo(1) -.01454(18) .13125(9) .65717(16) .0234(16)
Mo(2) .36074(19) .09955(9) .84126(16) .0261(16)
Mo(3) .24518(18) .11125(9) .61877(15) .0230(15)
Mo(4) -.04840(19) .16154(10) .87916(17) .0312(17)
Mo(5) .1785(2) .14366(10) .98981(16) .0329(17)
S(1) .1042(5) .0700(2) .8167(5) .0243(18)
S(2) .1933(5) .1895(3) .7747(5) .0244(18)
O(3) .3345(13) .1006(6) .7168(11) .020(4)
O(4) -.0831(16) .1330(7) .7755(14) .037(5)
O(5) .0618(15) .1792(7) .9542(12) .031(5)
O(6) .1097(14) .1329(6) .5882(12) .026(5)
O(7) .0741(14) .1013(7) .8867(12) .027(5)
O(8) .1108(14) .0948(6) .7299(12) .024(4)
O(9) .0804(14) .1804(6) .7653(11) .023(4)
O(10) .2303(16) .0617(7) .5803(14) .042(5)
O(11) .457(2) .1392(10) .8386(18) .063(7)
O(12) -.0727(15) .1738(7) .6103(13) .035(5)
O(13) -.0716(15) .0897(7) .6095(13) .033(5)
O(14) .0288(15) .0368(7) .8144(13) .035(5)
O(15) .2122(16) .0531(7) .8324(13) .036(5)
O(16) .2918(15) .1080(7) .9543(13) .033(5)
O(17) .2350(16) .1596(7) .8431(14) .037(5)
O(18) -.103(2) .2098(10) .8607(18) .065(7)
O(19) .2069(17) .2341(8) .7975(15) .046(6)
O(20) .4284(18) .0536(8) .8532(15) .050(6)
O(21) .3252(18) .1321(8) .5436(15) .049(6)
O(22) .2455(16) .1791(7) .6918(14) .041(6)
O(23) .1253(19) .1154(9) 1.0718(16) .056(7)
O(24) .2405(19) .1838(9) 1.0453(16) .054(6)
O(25) -.133(2) .1403(9) .9549(17) .060(7)
N(1) .593(2) .1956(10) .5868(18) .042(7)
C(1) .487(4) .2068(16) .640(3) .070(12)
C(2) .477(6) .253(2) .663(5) .112(19)
C(3) .600(4) .2167(17) .500(3) .070(12)
C(4) .515(4) .2083(18) .439(3) .078(13)
C(5) .685(3) .2145(14) .637(3) .052(10)
C(6) .687(4) .192(2) .737(4) .091(15)
C(7) .593(4) .1497(17) .571(3) .072(12)
C(8) .014(8) .347(4) 1.012(7) .15(3)
N(2) .2766(19) -.0258(9) 1.0648(16) .034(6)
C(11) .361(3) .0085(15) 1.090(3) .058(11)
C(12) .323(3) .0418(16) 1.143(3) .064(12)
C(13) .193(5) -.005(2) 1.004(4) .096(17)
C(14) .111(4) -.0363(18) .972(3) .077(13)
C(15) .332(4) -.0586(19) 1.022(4) .086(14)
C(16) .368(5) -.047(3) .919(5) .112(19)
C(17) .218(3) -.0392(14) 1.150(3) .059(11)
C(18) .293(4) -.0620(18) 1.220(3) .080(14)
N(3) .073(2) .2809(11) .557(2) .055(8)
C(21) .132(3) .2380(12) .543(2) .039(8)
C(22) .186(5) .234(2) .450(4) .099(16)
C(23) .015(4) .2753(18) .641(3) .076(13)
C(24) -.040(5) .320(2) .678(4) .103(17)
C(25) .001(3) .2870(16) .475(3) .067(12)
C(26) -.068(5) .259(2) .449(5) .106(19)
C(27) .151(4) .316(2) .558(4) .086(15)
C(28) .221(4) .3122(19) .636(4) .085(14)
N(4) .004(2) .0807(9) 1.3382(17) .036(6)
C(31) -.061(4) .1230(17) 1.395(3) .076(13)
C(32) -.095(4) .149(2) 1.320(4) .088(15)
C(33) .056(5) .061(3) 1.415(5) .12(2)
C(34) .092(6) .103(3) 1.467(5) .15(2)
C(35) -.071(4) .061(2) 1.289(4) .091(16)
C(36) -.156(5) .034(2) 1.339(4) .107(18)
C(37) .090(7) .100(4) 1.261(6) .15(3)
C(38) .170(6) .129(3) 1.336(6) .13(2)
C(41) .458(2) -.0531(8) .668(2) .067(11)
C(42) .545(2) -.0662(8) .615(2) .089(15)
C(43) .610(2) -.0355(8) .573(2) .099(17)
C(44) .588(2) .0082(8) .584(2) .14(2)
C(45) .501(2) .0213(8) .638(2) .067(11)
C(46) .436(2) -.0094(8) .680(2) .060(11)
C(47) .410(5) -.084(3) .700(4) .105(17)
N(5) .357(6) -.107(3) .718(5) .14(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(4) Mo(1) O(6) 148.2(9)
O(12) Mo(1) O(13) 103.0(10)
O(3) Mo(2) O(16) 140.7(8)
O(11) Mo(2) O(20) 103.0(10)
O(3) Mo(3) O(6) 143.7(8)
O(10) Mo(3) O(21) 102.0(10)
O(4) Mo(4) O(5) 146.1(9)
O(18) Mo(4) O(25) 101.0(10)
O(5) Mo(5) O(16) 148.0(8)
O(23) Mo(5) O(24) 103.0(10)
O(7) S(1) O(14) 110.0(10)
O(8) S(1) O(14) 112.0(10)
O(14) S(1) O(15) 112.0(10)
O(9) S(2) O(19) 109.0(10)
O(17) S(2) O(19) 113.0(10)
O(19) S(2) O(22) 112.0(10)
Mo(2) O(3) Mo(3) 152.0(10)
Mo(1) O(4) Mo(4) 131.0(10)
Mo(4) O(5) Mo(5) 126.0(10)
Mo(1) O(6) Mo(3) 128.0(10)
Mo(2) O(16) Mo(5) 131.0(10)
C(11) N(2) C(13) 110(3)
C(11) N(2) C(15) 105(3)
C(11) N(2) C(17) 108(3)
C(13) N(2) C(15) 113(4)
C(13) N(2) C(17) 106(3)
C(15) N(2) C(17) 115(3)
N(2) C(11) C(12) 114(4)
N(2) C(13) C(14) 113(4)
N(2) C(15) C(16) 114(4)
N(2) C(17) C(18) 112(3)
C(42) C(41) C(47) 112(4)
C(46) C(41) C(47) 128(4)
C(41) C(47) N(5) 167(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mo(1) O(4) 1.92(2)
Mo(1) O(6) 1.85(2)
Mo(1) O(8) 2.25(2)
Mo(1) O(9) 2.52(2)
Mo(1) O(12) 1.67(2)
Mo(1) O(13) 1.64(2)
Mo(2) O(3) 1.88(2)
Mo(2) O(11) 1.73(3)
MO(2) O(15) 2.38(2)
Mo(2) O(16) 1.87(2)
Mo(2) O(17) 2.45(2)
Mo(2) O(20) 1.67(2)
Mo(3) O(3) 1.90(2)
Mo(3) O(6) 1.91(2)
Mo(3) O(8) 2.38(2)
Mo(3) O(10) 1.64(2)
Mo(3) O(21) 1.61(2)
Mo(3) O(22) 2.35(2)
Mo(4) O(4) 1.83(2)
Mo(4) O(5) 1.89(2)
Mo(4) O(7) 2.43(2)
Mo(4) O(9) 2.38(2)
Mo(4) O(18) 1.67(3)
Mo(4) O(25) 1.66(3)
Mo(5) O(5) 1.93(2)
Mo(5) O(7) 2.43(2)
Mo(5) O(16) 1.87(2)
Mo(5) O(17) 2.31(2)
Mo(5) O(23) 1.62(3)
Mo(5) O(24) 1.69(2)
S(1) O(7) 1.46(2)
S(1) O(8) 1.49(2)
S(1) O(14) 1.40(2)
S(1) O(15) 1.49(2)
S(2) O(9) 1.47(2)
S(2) O(17) 1.48(2)
S(2) O(19) 1.43(2)
S(2) O(22) 1.41(2)
N(1) C(1) 1.58(5)
N(1) C(3) 1.44(6)
N(1) C(5) 1.52(5)
N(1) C(7) 1.43(6)
C(1) C(2) 1.47(9)
C(3) C(4) 1.46(7)
C(5) C(6) 1.64(7)
C(7) C(8) 1.35(7)
N(2) C(11) 1.56(5)
N(2) C(13) 1.56(7)
N(2) C(15) 1.37(6)
N(2) C(17) 1.49(5)
C(11) C(12) 1.37(6)
C(13) C(14) 1.52(8)
C(15) C(16) 1.61(9)
C(17) C(18) 1.59(7)
N(3) C(21) 1.53(5)
N(3) C(23) 1.43(6)
N(3) C(25) 1.56(6)
N(3) C(27) 1.47(6)
C(21) C(22) 1.52(7)
C(23) C(24) 1.63(8)
C(25) C(26) 1.31(8)
C(27) C(28) 1.48(8)
N(4) C(31) 1.74(7)
N(4) C(33) 1.46(8)
N(4) C(35) 1.36(6)
N(4) C(37) 1.65(8)
C(31) C(32) 1.44(8)
C(33) C(34) 1.57(11)
C(35) C(36) 1.52(9)
C(37) C(38) 1.75(8)
C(41) C(42) 1.39(4)
C(41) C(46) 1.39(4)
C(41) C(47) 1.20(8)
C(42) C(43) 1.39(4)
C(43) C(44) 1.39(4)
C(44) C(45) 1.39(4)
C(45) C(46) 1.39(4)
C(47) N(5) 1.03(10)
