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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/17/2001796.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_2001796
loop_
_publ_author_name
'Rheingold, A. L.'
'White, C. B.'
'Haggerty, B. S.'
'Maatta, E. A.'
_publ_section_title
;
 Bis(tetrabutylammonium) nonadecaoxohexamolybdenum(VI): a second
 polymorph
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              756
_journal_page_last               758
_journal_paper_doi               10.1107/S0108270192007765
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '2(C16 H36 N1),Mo6 O19'
_chemical_formula_sum            'C32 H72 Mo6 N2 O19'
_chemical_formula_weight         1364.6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.42(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.280(3)
_cell_length_b                   17.204(3)
_cell_length_c                   17.738(4)
_cell_volume                     4869.7(17)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.566
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_F_000             2728
_cod_data_source_file            hh1016.cif
_cod_data_source_block           hh1016_structure_1_of_1
_cod_original_cell_volume        4869.8(17)
_cod_database_code               2001796
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mo(1) .56190(10) .28980(10) .64310(10) .0560(10)
Mo(2) .5000 .15450(10) .7500 .0510(10)
Mo(3) .63110(10) .28920(10) .82950(10) .0570(10)
Mo(4) .5000 .42440(10) .7500 .0650(10)
O(1) .5000 .2895(5) .7500 .043(3)
O(2) .6083(5) .2919(4) .5663(4) .072(3)
O(3) .5509(4) .1797(4) .6655(4) .055(2)
O(4) .6563(3) .2896(4) .7298(4) .055(2)
O(5) .5503(4) .3995(4) .6638(4) .064(3)
O(6) .5000 .0571(6) .7500 .079(4)
O(7) .6048(4) .1806(4) .8148(4) .057(2)
O(8) .7250(4) .2872(5) .8882(4) .080(3)
O(9) .6059(4) .3979(4) .8150(4) .066(3)
O(10) .5000 .5210(6) .7500 .093(5)
O(11) .5560(4) .2897(4) .9014(4) .061(2)
N(1) .2474(4) -.0135(4) .0509(4) .052(3)
C(1) .2541(6) .0624(6) .0099(6) .063(4)
C(2) .2214(7) .0628(7) -.0763(6) .075(5)
C(3) .2371(8) .1400(8) -.1090(8) .093(6)
C(4) .2106(9) .1436(9) -.1935(8) .116(7)
C(5) .2934(6) -.0059(6) .1356(5) .061(4)
C(6) .2540(6) .0488(7) .1846(6) .070(4)
C(7) .3173(7) .0688(8) .2570(6) .077(5)
C(8) .3796(9) .1260(9) .2447(8) .119(7)
C(9) .1546(6) -.0316(6) .0468(6) .065(4)
C(10) .1360(7) -.1026(7) .0887(7) .074(5)
C(11) .0421(7) -.1112(8) .0829(7) .084(5)
C(12) .0176(8) -.1789(8) .1238(8) .102(6)
C(13) .2873(5) -.0804(5) .0145(6) .052(3)
C(14) .3777(6) -.0672(6) .0080(6) .060(4)
C(15) .4137(5) -.1357(6) -.0267(6) .057(4)
C(16) .5042(6) -.1220(7) -.0333(7) .077(5)
H(1A) .3119 .0780 .0201 ?
H(1B) .2232 .1011 .0316 ?
H(2A) .1626 .0510 -.0880 ?
H(2B) .2508 .0240 -.0995 ?
H(3A) .2957 .1522 -.0950 ?
H(3B) .2065 .1783 -.0864 ?
H(4A) .2206 .1942 -.2127 ?
H(4B) .2418 .1055 -.2158 ?
H(4C) .1519 .1317 -.2071 ?
H(5A) .3498 .0109 .1366 ?
H(5B) .2961 -.0564 .1590 ?
H(6A) .2045 .0260 .1971 ?
H(6B) .2384 .0960 .1565 ?
H(7A) .3469 .0218 .2745 ?
H(7B) .2891 .0863 .2966 ?
H(8A) .4195 .1355 .2915 ?
H(8B) .4085 .1082 .2058 ?
H(8C) .3502 .1733 .2280 ?
H(9A) .1277 -.0366 -.0062 ?
H(9B) .1295 .0117 .0679 ?
H(10A) .1631 -.0996 .1419 ?
H(10B) .1566 -.1475 .0662 ?
H(11B) .0159 -.1153 .0296 ?
H(11C) .0220 -.0649 .1034 ?
H(12A) -.0421 -.1819 .1190 ?
H(12B) .0375 -.2251 .1028 ?
H(12C) .0436 -.1743 .1771 ?
H(13A) .2552 -.0901 -.0362 ?
H(13B) .2850 -.1263 .0447 ?
H(14A) .4106 -.0579 .0584 ?
H(14B) .3807 -.0219 -.0229 ?
H(15A) .3801 -.1454 -.0767 ?
H(15B) .4110 -.1809 .0046 ?
H(16A) .5252 -.1666 -.0561 ?
H(16B) .5067 -.0773 -.0651 ?
H(16C) .5378 -.1131 .0168 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Mo(1) O(2) 178.6(3)
O(2) Mo(1) O(3) 105.0(3)
O(2) Mo(1) O(4) 103.2(3)
O(1) Mo(1) O(5) 76.9(3)
O(3) Mo(1) O(5) 152.9(3)
O(1) Mo(1) O(11a) 77.0(2)
O(3) Mo(1) O(11a) 87.6(3)
O(5) Mo(1) O(11a) 87.2(3)
O(1) Mo(2) O(6) 180.0
O(1) Mo(2) O(7) 76.4(2)
O(6) Mo(2) O(7) 103.6(2)
O(3) Mo(2) O(3a) 153.6(4)
O(1) Mo(2) O(7a) 76.4(2)
O(7) Mo(2) O(7a) 152.9(4)
O(1) Mo(3) O(7) 76.5(3)
O(1) Mo(3) O(8) 178.6(3)
O(7) Mo(3) O(8) 102.5(3)
O(4) Mo(3) O(9) 87.2(3)
O(8) Mo(3) O(9) 104.4(3)
O(4) Mo(3) O(11) 154.0(2)
O(8) Mo(3) O(11) 102.1(3)
O(1) Mo(4) O(5) 77.1(2)
O(5) Mo(4) O(9) 87.2(3)
O(1) Mo(1) O(3) 76.0(3)
O(1) Mo(1) O(4) 75.9(2)
O(3) Mo(1) O(4) 85.8(3)
O(2) Mo(1) O(5) 102.0(3)
O(4) Mo(1) O(5) 86.8(3)
O(2) Mo(1) O(11a) 103.9(3)
O(4) Mo(1) O(11a) 152.9(3)
O(1) Mo(2) O(3) 76.8(2)
O(3) Mo(2) O(6) 103.2(2)
O(3) Mo(2) O(7) 86.8(3)
O(1) Mo(2) O(3a) 76.8(2)
O(7) Mo(2) O(3a) 87.0(3)
O(3) Mo(2) O(7a) 87.1(3)
O(1) Mo(3) O(4) 77.0(2)
O(4) Mo(3) O(7) 87.7(3)
O(4) Mo(3) O(8) 103.9(3)
O(1) Mo(3) O(9) 76.7(3)
O(7) Mo(3) O(9) 153.1(3)
O(1) Mo(3) O(11) 77.0(2)
O(7) Mo(3) O(11) 86.6(3)
O(9) Mo(3) O(11) 86.4(3)
O(1) Mo(4) O(9) 76.3(2)
O(1) Mo(4) O(10) 180.0
O(5) Mo(4) O(10) 102.9(2)
O(5) Mo(4) O(5a) 154.2(4)
O(5) Mo(4) O(9a) 86.7(3)
O(5a) Mo(4) O(9a) 87.2(3)
Mo(1) O(1) Mo(3) 90.00(10)
Mo(1) O(1) Mo(4) 89.9(2)
Mo(3) O(1) Mo(4) 90.1(2)
Mo(1) O(1) Mo(3a) 90.00(10)
Mo(3) O(1) Mo(3a) 179.8(2)
Mo(1) O(4) Mo(3) 117.1(3)
Mo(2) O(7) Mo(3) 117.2(3)
Mo(3) O(11) Mo(1a) 116.1(3)
O(9) Mo(4) O(10) 103.7(2)
O(9) Mo(4) O(5a) 86.7(3)
O(9) Mo(4) O(9a) 152.6(4)
Mo(1) O(1) Mo(2) 90.1(2)
Mo(2) O(1) Mo(3) 89.9(2)
Mo(2) O(1) Mo(4) 180.0
Mo(1) O(1) Mo(1a) 179.7(4)
Mo(2) O(1) Mo(3a) 89.9(2)
Mo(1) O(3) Mo(2) 117.0(3)
Mo(1) O(5) Mo(4) 116.1(4)
Mo(3) O(9) Mo(4) 116.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mo(1) O(1) 2.3170(10)
Mo(1) O(3) 1.951(6)
Mo(1) O(5) 1.939(6)
Mo(2) O(1) 2.323(8)
Mo(2) O(6) 1.676(10)
Mo(2) O(3A) 1.902(7)
Mo(3) O(1) 2.3130(10)
Mo(3) O(7) 1.924(6)
Mo(3) O(9) 1.920(6)
Mo(4) O(1) 2.321(8)
Mo(4) O(9) 1.929(6)
Mo(4) O(5A) 1.921(8)
O(1) Mo(1A) 2.3170(10)
O(11) Mo(1A) 1.926(6)
N(1) C(5) 1.545(11)
N(1) C(13) 1.526(12)
C(2) C(3) 1.493(18)
C(5) C(6) 1.509(15)
C(7) C(8) 1.46(2)
C(10) C(11) 1.519(16)
C(13) C(14) 1.516(13)
C(15) C(16) 1.520(14)
Mo(1) O(2) 1.683(8)
Mo(1) O(4) 1.947(6)
Mo(1) O(11A) 1.926(6)
Mo(2) O(3) 1.902(7)
Mo(2) O(7) 1.913(6)
Mo(2) O(7A) 1.913(6)
Mo(3) O(4) 1.893(7)
Mo(3) O(8) 1.671(6)
Mo(3) O(11) 1.932(7)
Mo(4) O(5) 1.921(8)
Mo(4) O(10) 1.661(10)
Mo(4) O(9A) 1.929(6)
O(1) Mo(3A) 2.3130(10)
N(1) C(1) 1.509(13)
N(1) C(9) 1.531(12)
C(1) C(2) 1.516(15)
C(3) C(4) 1.477(18)
C(6) C(7) 1.518(14)
C(9) C(10) 1.492(16)
C(11) C(12) 1.47(2)
C(14) C(15) 1.501(15)
