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#$Date: 2016-12-13 12:43:56 +0200 (Tue, 13 Dec 2016) $
#$Revision: 189098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/06/2000673.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_2000673
loop_
_publ_author_name
'Bandoli, G.'
'Mazzi, U.'
'Pietzsch, H.-J.'
'Spies, H.'
_publ_section_title
;Structure of
 (benzenethiolato)oxo[N-(2-sulfidophenyl)salicylideneiminato(2-)-O,N,S]technetium(V)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1422
_journal_page_last               1425
_journal_paper_doi               10.1107/S0108270191014798
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C19 H14 N O2 S2 Tc'
_chemical_formula_weight         451.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9010(10)
_cell_length_b                   10.1470(10)
_cell_length_c                   11.370(2)
_cell_volume                     909.8(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.0
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             452
_cod_data_source_file            se0080.cif
_cod_data_source_block           se0080a
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C19 H14 N1 O2 S2 Tc1'
_cod_database_code               2000673
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Tc .31460(10) .2771 .6154(4) .0480(10) 0
S(1) .3103(5) .1182(5) .4803(4) .0660(10) 0
S(2) .1641(6) .1404(5) .7267(4) .0690(10) 0
O(1) .5080(9) .2873(15) .6810(7) .067(2) 0
O(2) .1491(13) .4132(11) .6727(9) .066(2) 0
N(1) .3318(12) .4066(12) .4696(9) .048(2) 0
C(1) .3875(6) .2118(11) .3585(4) .050(2) 0
C(2) .4510 .1476 .2622 .058(2) 1
C(3) .5062 .2206 .1679 .065(2) 1
C(4) .4979 .3579 .1701 .069(2) 1
C(5) .4344 .4222 .2665 .067(2) 1
C(6) .3792 .3491 .3607 .047(2) 0
C(7) .2724(14) .5182(13) .4556(11) .052(2) 1
C(8) .1986(7) .5982(7) .5424(5) .047(2) 0
C(9) .1796 .7329 .5206 .066(2) 1
C(10) .1024 .8130 .6014 .076(2) 1
C(11) .0442 .7584 .7039 .061(2) 1
C(12) .0631 .6237 .7257 .065(2) 1
C(13) .1403 .5437 .6449 .044(2) 0
C(14) .0653(9) .2399(8) .8327(6) .063(2) 0
C(15) -.1113 .2465 .8281 .070(2) 1
C(16) -.1920 .3235 .9095 .076(2) 1
C(17) -.0960 .3939 .9953 .098(2) 1
C(18) .0807 .3873 .9999 .098(2) 1
C(19) .1613 .3103 .9185 .076(2) 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Tc S(1) 2.225(5)
Tc S(2) 2.265(5)
Tc O(1) 1.661(7)
Tc O(2) 2.037(11)
Tc N(1) 2.126(11)
S(1) C(1) 1.820(10)
S(2) C(14) 1.790(10)
O(2) C(13) 1.360(10)
N(1) C(6) 1.440(10)
N(1) C(7) 1.230(10)
C(7) C(8) 1.430(10)
