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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/08/2000867.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_2000867
loop_
_publ_author_name
'Rochon, F. D.'
'Melanson, R.'
'Kong, P.-C.'
_publ_section_title
;
 Structure of bis(4-nitro-1,2-catecholato)oxotechnetium(V)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              785
_journal_page_last               788
_journal_paper_doi               10.1107/S010827019101185X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C28 H42 N3 O9 Tc'
_chemical_formula_weight         663.57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.457(4)
_cell_length_b                   21.380(6)
_cell_length_c                   10.209(3)
_cell_volume                     3155.5(16)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.49
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      1.390(10)
_exptl_crystal_F_000             1384
_cod_data_source_file            cd0058.cif
_cod_data_source_block           cd0058a
_cod_original_cell_volume        3155(2)
_cod_original_formula_sum        'C28 H42 N3 O9 Tc1'
_cod_database_code               2000867
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Tc .01523(4) .21579(3) .22378(5) .0557
O(1) -.0153(3) .1898(2) .4019(4) .0647
O(2) -.0529(3) .1384(2) .1828(5) .0685
O(3) -.0443(3) .2508(2) .0654(4) .0670
O(4) -.0148(3) .2992(2) .2906(4) .0723
O(5) .1263(3) .2083(2) .1982(4) .0741
C(1) -.0440(5) .3398(3) .1985(8) .0790
C(2) -.0608(7) .4018(4) .2116(10) .1084
C(3) -.0865(7) .4397(4) .1142(9) .1011
C(4) -.1003(6) .4130(3) .0026(7) .0771
C(5) -.0878(5) .3530(4) -.0271(8) .0833
C(6) -.0591(4) .3128(3) .0785(7) .0626
C(7) -.0493(5) .1348(4) .4097(7) .0725
C(8) -.0689(4) .1041(3) .2884(9) .0775
C(9) -.1073(5) .0443(4) .2820(11) .1038
C(10) -.1294(8) .0058(6) .3866(12) .1530
C(11) -.1069(5) .0338(3) .4967(11) .1247
C(12) -.0703(5) .0996(5) .5216(10) .1082
C(13) .6151(4) .2811(3) .2130(7) .0636
C(14) .6586(6) .3363(4) .1444(8) .0799
C(15) .5905(6) .3867(4) .1055(9) .0898
C(16) .6327(8) .4359(4) .0204(11) .1324
C(17) .6164(4) .1813(3) .3258(6) .0524
C(18) .6632(5) .1257(3) .3800(7) .0675
C(19) .5923(6) .0794(4) .4459(10) .1021
C(20) .6319(6) .0223(3) .5114(9) .0967
C(21) .7349(4) .2030(3) .1502(7) .0605
C(22) .6815(5) .1734(3) .0402(7) .0686
C(23) .7525(7) .1490(5) -.0666(9) .1208
C(24) .7091(8) .1182(6) -.1830(10) .1470
C(25) .7507(5) .2546(4) .3589(7) .0673
C(26) .7093(5) .2863(4) .4835(7) .0856
C(27) .7915(8) .3177(6) .5616(10) .1555
C(28) .8563(9) .2887(10) .6100(13) .2845
N(2) -.1248(7) .4519(4) -.1002(9) .1551
N(3) .6782(3) .2296(2) .2620(5) .0505
O(8) -.1351(6) .5095(4) -.0903(7) .1548
O(9) -.1351(7) .4322(3) -.2119(7) .1787
O(7) -.1610(5) -.0588(3) .5788(8) .1461
N(1A) -.1291(9) -.0072(6) .5988(11) .0865
N(1B) -.1472(11) -.0432(6) .4462(16) .0716
O(6A) -.1089(8) .0174(5) .7043(10) .1148
O(6B) -.1564(11) -.0716(8) .3460(18) .1267
H2 -.0519 .4187 .2976 ?
H3 -.0920 .4848 .1247 ?
H5 -.0999 .3361 -.1155 ?
H9 -.1238 .0289 .1913 ?
H12 -.0615 .1143 .6077 ?
H113 .5809 .2968 .2872 ?
H213 .5705 .2618 .1549 ?
H114 .7070 .3538 .1971 ?
H214 .6895 .3213 .0636 ?
H115 .5381 .3666 .0632 ?
H215 .5665 .4047 .1861 ?
H117 .5837 .2003 .3987 ?
H217 .5714 .1668 .2650 ?
H118 .6950 .1046 .3095 ?
H218 .7092 .1387 .4421 ?
H119 .5554 .1033 .5121 ?
H219 .5453 .0669 .3815 ?
H121 .7719 .2358 .1112 ?
H221 .7769 .1718 .1827 ?
H122 .6457 .1380 .0709 ?
H222 .6379 .2025 .0019 ?
H123 .7896 .1871 -.0933 ?
H223 .7957 .1221 -.0264 ?
H125 .7889 .2185 .3894 ?
H225 .7935 .2817 .3148 ?
H126 .6608 .3179 .4547 ?
H226 .6771 .2589 .5403 ?
H127 .8161 .3496 .4933 ?
H227 .7613 .3471 .6239 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(10) N(1B) 1.24(2)
C(11) N(1A) 1.40(2)
N(3) C(13) 1.516(8)
N(3) C(25) 1.537(8)
C(15) C(16) 1.490(10)
C(19) C(20) 1.510(10)
C(23) C(24) 1.500(10)
C(27) C(28) 1.23(2)
N(1B) O(6B) 1.20(2)
N(1A) O(6A) 1.23(2)
N(3) C(17) 1.514(8)
C(13) C(14) 1.510(10)
C(17) C(18) 1.480(10)
C(21) C(22) 1.500(10)
C(25) C(26) 1.560(10)
N(1B) O(7) 1.40(2)
N(1A) O(7) 1.210(10)
N(3) C(21) 1.516(8)
C(14) C(15) 1.510(10)
C(18) C(19) 1.570(10)
C(22) C(23) 1.580(10)
C(26) C(27) 1.580(10)
