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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/11/2101199.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_2101199
loop_
_publ_author_name
'Botoshansky, M.'
'Herbstein, F. H.'
'Kapon, M.'
_publ_section_title
;
 Crystallography of metal picrates. II. Crystal structure of yellow
 thallium(I) picrate; relations among various M(I) picrate phases
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              589
_journal_page_last               596
_journal_paper_doi               10.1107/S0108768194001746
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H2 N3 O7 , Tl'
_chemical_formula_sum            'C6 H2 N3 O7 Tl'
_chemical_formula_weight         432.47
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.06(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.431(5)
_cell_length_b                   15.830(5)
_cell_length_c                   3.951(2)
_cell_volume                     965.0(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    16.2
_exptl_crystal_density_diffrn    2.978
_exptl_crystal_density_meas      2.993
_exptl_crystal_F_000             784
_cod_data_source_file            mu0313.cif
_cod_data_source_block           mu0313a
_cod_original_cell_volume        965.0
_cod_database_code               2101199
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Tl .31677(2) .45874(2) .43422(10) .04720(10)
C(1) .4293(5) .2995(6) .901(2) .038(2)
C(2) .4055(5) .2177(6) .766(2) .041(2)
C(3) .4605(6) .1496(6) .753(3) .045(2)
C(4) .5444(5) .1589(6) .863(2) .040(2)
C(5) .5768(5) .2337(6) .990(3) .045(2)
C(6) .5190(5) .3006(5) 1.0108(10) .036(2)
N(1) .3168(4) .2056(5) .633(2) .047(2)
O(1) .2786(5) .2636(5) .501(3) .079(2)
O(2) .2862(5) .1358(6) .652(4) .108(4)
N(2) .6040(5) .0869(6) .849(3) .060(2)
O(3) .5786(7) .0207(6) .721(4) .126(4)
O(4) .6764(4) .0939(6) .960(3) .080(2)
N(3) .5554(5) .3805(5) 1.144(2) .046(2)
O(5) .6295(5) .3996(5) 1.064(2) .069(2)
O(6) .5117(5) .4240(5) 1.332(2) .076(2)
O(7) .3799(4) .3623(4) .9229(17) .049(2)
H(1) .451(6) .108(6) .66(3) .03(3)
H(2) .639(5) .240(5) 1.15(2) .02(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Tl O(7) 55.8(2)
C(2) C(1) C(6) 110.9(7)
C(2) C(1) O(7) 125.7(7)
C(6) C(1) O(7) 123.4(7)
C(1) C(2) C(3) 124.4(7)
C(1) C(2) N(1) 118.5(7)
C(3) C(2) N(1) 117.1(7)
C(2) C(3) C(4) 119.0(8)
C(3) C(4) C(5) 123.1(8)
C(3) C(4) N(2) 119.6(8)
C(5) C(4) N(2) 117.3(7)
C(4) C(5) C(6) 116.6(7)
C(1) C(6) C(5) 126.0(7)
C(1) C(6) N(3) 118.2(6)
C(5) C(6) N(3) 115.7(6)
C(2) N(1) O(1) 120.0(7)
C(2) N(1) O(2) 117.4(8)
O(1) N(1) O(2) 122.5(8)
C(4) N(2) O(3) 119.0(8)
C(4) N(2) O(4) 119.7(8)
O(3) N(2) O(4) 121.3(9)
C(6) N(3) O(5) 118.0(7)
C(6) N(3) O(6) 119.1(7)
O(5) N(3) O(6) 122.9(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Tl O(7) 2.633(6)
C(1) C(2) 1.450(10)
C(1) C(6) 1.440(10)
C(1) O(7) 1.260(10)
C(2) C(3) 1.370(10)
C(2) N(1) 1.470(10)
C(3) C(4) 1.370(10)
C(4) C(5) 1.380(10)
C(4) N(2) 1.470(10)
C(5) C(6) 1.390(10)
C(6) N(3) 1.480(10)
O(1) N(1) 1.200(10)
O(2) N(1) 1.210(10)
O(3) N(2) 1.220(10)
O(4) N(2) 1.200(10)
O(5) N(3) 1.230(10)
O(6) N(3) 1.230(10)
