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#$Date: 2018-06-17 18:45:41 +0300 (Sun, 17 Jun 2018) $
#$Revision: 208466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000509.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_2000509
loop_
_publ_author_name
'Yu, J. S.'
'Fanwick, P. E.'
'Rothwell, I. P.'
_publ_section_title
;
 Structure of a tetrahedral niobium oxo compound
 [Nb(OC₆H₃Ph₂-2,6)₃(O)]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1759
_journal_page_last               1761
_journal_paper_doi               10.1107/S0108270192001744
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C54 H39 Nb O4'
_chemical_formula_weight         844.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7040(10)
_cell_length_b                   19.562(3)
_cell_length_c                   19.823(3)
_cell_volume                     4150.8(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.322
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_F_000             1744
_cod_data_source_file            hu0405.cif
_cod_data_source_block           hu0405a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        4150(2)
_cod_original_formula_sum        'C54 H39 Nb1 O4'
_cod_database_code               2000509
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nb .18320(10) .03505(6) .23772(6)
O(10) .1820(10) .1023(4) .3053(4)
O(20) .3549(7) .0169(4) .2160(4)
O(30) .1131(9) .0708(4) .1577(4)
O(40) .1109(8) -.0361(5) .2655(4)
C(11) .1440(10) .1311(7) .3635(6)
C(12) .2320(10) .1654(6) .4035(6)
C(13) .191(2) .1949(6) .4635(6)
C(14) .0690(10) .1894(7) .4849(7)
C(15) -.0160(10) .1557(7) .4440(7)
C(16) .0170(10) .1272(6) .3829(6)
C(21) .4410(10) -.0316(7) .1997(6)
C(22) .4620(10) -.0837(6) .2445(6)
C(23) .5450(10) -.1360(7) .2210(7)
C(24) .5980(10) -.1334(7) .1576(7)
C(25) .5750(10) -.0767(7) .1169(7)
C(26) .4990(10) -.0253(7) .1371(6)
C(31) .0260(10) .0754(6) .1106(6)
C(32) -.0220(10) .0141(6) .0831(6)
C(33) -.1210(10) .0195(8) .0359(8)
C(34) -.170(2) .0830(8) .0196(8)
C(35) -.122(2) .1419(8) .0466(8)
C(36) -.0240(10) .1385(7) .0917(7)
C(121) .3660(10) .1686(7) .3844(7)
C(122) .4030(10) .1842(7) .3199(7)
C(123) .529(2) .1854(8) .3052(8)
C(124) .616(2) .1705(8) .3540(8)
C(125) .580(2) .1556(8) .4169(8)
C(126) .453(2) .1543(8) .4342(7)
C(161) -.0750(10) .0891(7) .3410(7)
C(162) -.1490(10) .0386(8) .3699(6)
C(163) -.2360(10) .0038(7) .3317(7)
C(164) -.2520(10) .0202(7) .2656(8)
C(165) -.185(2) .0725(7) .2369(8)
C(166) -.0930(10) .1075(7) .2748(7)
C(221) .4160(10) -.0872(7) .3123(7)
C(222) .4150(10) -.0299(8) .3541(6)
C(223) .3750(10) -.0312(8) .4194(7)
C(224) .330(2) -.0915(8) .4452(8)
C(225) .331(2) -.1494(7) .4075(7)
C(226) .3700(10) -.1474(7) .3407(7)
C(261) .4880(10) .0369(8) .0944(6)
C(262) .4690(10) .0289(9) .0252(7)
C(263) .470(2) .0885(9) -.0145(8)
C(264) .488(2) .1501(9) .0115(9)
C(265) .503(2) .1600(10) .0781(9)
C(266) .503(2) .1018(8) .1187(7)
C(321) .0280(10) -.0544(6) .1000(6)
C(322) .1560(10) -.0675(7) .0998(7)
C(323) .205(2) -.1304(8) .1182(7)
C(324) .120(2) -.1802(8) .1410(8)
C(325) -.008(2) -.1700(9) .1395(8)
C(326) -.049(2) -.1066(8) .1213(7)
C(361) .0300(10) .2020(7) .1221(7)
C(362) -.053(2) .2489(8) .1514(8)
C(363) -.002(2) .3100(9) .1789(9)
C(364) .119(2) .3229(9) .1763(9)
C(365) .202(2) .2783(9) .1471(9)
C(366) .155(2) .2154(7) .1203(7)
H(131) .25319 .2190 .49164
H(141) .04247 .21041 .52823
H(151) -.09890 .14827 .46055
H(231) .56608 -.17508 .25164
H(241) .64679 -.17067 .13959
H(251) .61718 -.07299 .07414
H(331) -.15631 -.02048 .01465
H(341) -.24074 .08600 -.00988
H(351) -.15384 .18491 .03145
H(1221) .34063 .19298 .28645
H(1231) .55341 .19735 .26007
H(1241) .70489 .17140 .34160
H(1251) .64195 .14725 .45016
H(1261) .42573 .14148 .48022
H(1621) -.13962 .02598 .41722
H(1631) -.28474 -.03361 .35239
H(1641) -.31505 -.00297 .23916
H(1651) -.19686 .08368 .19058
H(1661) -.04230 .14277 .25352
H(2221) .44472 .01273 .33440
H(2231) .37324 .01226 .44547
H(2241) .30189 -.09346 .49131
H(2251) .30806 -.19385 .42880
H(2261) .36003 -.18671 .31054
H(2621) .45343 -.01316 .00499
H(2631) .45469 .08273 -.06118
H(2641) .48963 .18822 -.02148
H(2651) .51439 .20520 .09812
H(2661) .51470 .10761 .16662
H(3221) .21259 -.03000 .08995
H(3231) .29594 -.13756 .11326
H(3241) .15368 -.22353 .15523
H(3251) -.06406 -.20658 .15122
H(3261) -.13815 -.09807 .12377
H(3621) -.14405 .24001 .15040
H(3631) -.06008 .34204 .20236
H(3641) .14982 .36345 .19569
H(3651) .29061 .28726 .14391
H(3661) .21038 .17948 .10465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Nb O(10) 1.878(7)
Nb O(20) 1.921(8)
Nb O(30) 1.890(9)
Nb O(40) 1.685(9)
O(10) C(11) 1.350(10)
O(20) C(21) 1.360(10)
O(30) C(31) 1.330(10)
C(11) C(12) 1.40(2)
C(11) C(16) 1.41(2)
C(12) C(13) 1.39(2)
C(12) C(121) 1.49(2)
C(13) C(14) 1.38(2)
C(14) C(15) 1.38(2)
C(15) C(16) 1.38(2)
C(16) C(161) 1.49(2)
C(21) C(22) 1.37(2)
C(21) C(26) 1.40(2)
C(22) C(23) 1.43(2)
C(22) C(221) 1.43(2)
C(23) C(24) 1.38(2)
C(24) C(25) 1.39(2)
C(25) C(26) 1.35(2)
C(26) C(261) 1.49(2)
C(31) C(32) 1.41(2)
C(31) C(36) 1.39(2)
C(32) C(33) 1.42(2)
C(32) C(321) 1.48(2)
C(33) C(34) 1.38(2)
C(34) C(35) 1.37(2)
C(35) C(36) 1.38(2)
C(36) C(361) 1.50(2)
C(121) C(122) 1.37(2)
C(121) C(126) 1.39(2)
C(122) C(123) 1.39(2)
C(123) C(124) 1.37(2)
C(124) C(125) 1.34(2)
C(125) C(126) 1.40(2)
C(161) C(162) 1.39(2)
C(161) C(166) 1.37(2)
C(162) C(163) 1.38(2)
C(163) C(164) 1.36(2)
C(164) C(165) 1.37(2)
C(165) C(166) 1.42(2)
C(221) C(222) 1.39(2)
C(221) C(226) 1.39(2)
C(222) C(223) 1.36(2)
C(223) C(224) 1.37(2)
C(224) C(225) 1.36(2)
C(225) C(226) 1.39(2)
C(261) C(262) 1.40(2)
C(261) C(266) 1.37(2)
C(262) C(263) 1.41(2)
C(263) C(264) 1.32(2)
C(264) C(265) 1.34(2)
C(265) C(266) 1.39(2)
C(321) C(322) 1.39(2)
C(321) C(326) 1.38(2)
C(322) C(323) 1.39(2)
C(323) C(324) 1.41(2)
C(324) C(325) 1.39(2)
C(325) C(326) 1.36(2)
C(361) C(362) 1.40(2)
C(361) C(366) 1.36(2)
C(362) C(363) 1.42(2)
C(363) C(364) 1.32(2)
C(364) C(365) 1.37(2)
C(365) C(366) 1.43(2)
