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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/11/2101128.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_2101128
loop_
_publ_author_name
'Botoshansky, M.'
'Herbstein, F. H.'
'Kapon, M.'
_publ_section_title
;
 Pyridinium picrate -- the structures of phases I and II. Correction of
 previous report for phase I. Study of the phase transformation
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              191
_journal_page_last               200
_journal_paper_doi               10.1107/S0108768193008584
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C11 H8 N4 O7'
_chemical_formula_weight         308.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.38(5)
_cell_angle_beta                 80.10(5)
_cell_angle_gamma                89.97(5)
_cell_formula_units_Z            2
_cell_length_a                   10.156(2)
_cell_length_b                   8.984(2)
_cell_length_c                   7.2300(10)
_cell_volume                     648.5(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_meas      1.60
_exptl_crystal_F_000             316
_cod_data_source_file            mu0308.cif
_cod_data_source_block           mu0308b
_cod_original_cell_volume        648.6
_cod_database_code               2101128
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .5048(5) -.0457(5) .2512(7) .0425(13)
C(2) .3850(4) .0426(5) .2951(7) .0414(2)
C(3) .2695(5) -.0080(5) .4076(7) .0410(12)
C(4) .2633(4) -.1518(5) .4868(7) .0395(11)
C(5) .3704(5) -.2474(5) .4516(7) .0427(13)
C(6) .4851(4) -.1954(5) .3396(7) .0411(13)
N(1) .3817(5) .1936(5) .2086(7) .0631(14)
O(1) .4830(4) .2598(4) .1437(6) .0714(13)
O(2) .2723(5) .2451(5) .1989(9) .137(2)
N(2) .1411(4) -.2040(5) .6073(6) .0508(11)
O(3) .0507(4) -.1153(5) .6493(6) .0701(11)
O(4) .1328(4) -.3358(4) .6629(6) .0714(12)
N(3) .5957(5) -.3009(5) .3084(7) .0596(14)
O(5) .5686(4) -.4291(4) .2840(7) .0866(15)
O(6) .7054(4) -.2603(5) .3111(10) .132(3)
O(7) .6105(3) -.0038(4) .1479(5) .0555(10)
H(1) .195(5) .050(5) .444(6) .048(14)
H(2) .367(4) -.342(5) .504(6) .045(14)
N(P) .7584(4) .2261(5) -.0241(6) .0476(11)
C(1P) .8662(5) .1418(6) -.0764(8) .0498(14)
C(2P) .9816(5) .2056(6) -.1704(9) .0560(16)
C(3P) .9850(5) .3572(6) -.2140(9) .0573(16)
C(4P) .8737(6) .4406(6) -.1608(9) .0622(18)
C(5P) .7592(5) .3734(6) -.0649(9) .0566(15)
H(1P) .858(4) .036(5) -.035(6) .050(14)
H(2P) 1.062(6) .145(7) -.205(9) .11(2)
H(3P) 1.071(5) .404(5) -.288(7) .065(16)
H(4P) .877(5) .543(6) -.181(7) .069(17)
H(5P) .677(5) .426(5) -.019(7) .066(16)
H(NP) .681(5) .170(6) .029(8) .072(17)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(1) C(6) 111.0(4)
C(1) C(2) C(3) 124.4(4)
C(2) C(3) C(4) 119.3(4)
C(3) C(4) C(5) 121.3(4)
C(4) C(5) C(6) 118.7(4)
C(5) C(6) C(1) 125.1(4)
C(6) C(1) O(7) 122.9(4)
C(2) C(1) O(7) 126.0(4)
C(1) C(2) N(1) 119.3(4)
C(3) C(2) N(1) 116.2(4)
C(3) C(4) N(2) 119.0(4)
C(5) C(4) N(2) 119.7(4)
C(1) C(6) N(3) 118.6(4)
C(5) C(6) N(3) 116.3(4)
O(1) N(1) O(2) 122.1(4)
O(3) N(2) O(4) 122.8(4)
O(5) N(3) O(6) 123.0(4)
N(P) C(1P) C(2P) 120.5(5)
C(1P) C(2P) C(3P) 118.6(5)
C(2P) C(3P) C(4P) 120.2(5)
C(3P) C(4P) C(5P) 119.6(5)
C(4P) C(5P) N(P) 119.0(5)
C(5P) N(P) C(1P) 122.1(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1P) C(2P) 1.356(7)
C(2P) C(3P) 1.373(7)
C(3P) C(4P) 1.369(7)
C(4P) C(5P) 1.368(7)
C(5P) N(P) 1.336(6)
C(1P) N(P) 1.338(6)
C(1P) H(1P) 0.97(5)
C(2P) H(2P) 0.98(6)
C(3P) H(3P) 1.01(5)
C(4P) H(4P) 0.92(5)
C(5P) H(5P) 0.97(5)
N(P) H(NP) 0.92(5)
C(1) C(2) 1.450(6)
C(2) C(3) 1.367(6)
C(3) C(4) 1.376(6)
C(4) C(5) 1.382(6)
C(5) C(6) 1.364(6)
C(6) C(1) 1.449(6)
C(2) N(1) 1.459(5)
C(4) N(2) 1.449(5)
C(6) N(3) 1.456(6)
C(1) O(7) 1.241(5)
N(1) O(1) 1.195(5)
N(1) O(2) 1.212(6)
N(2) O(3) 1.225(5)
N(2) O(4) 1.223(5)
N(3) O(5) 1.215(5)
N(3) O(6) 1.192(6)
C(3) H(1) 0.92(4)
C(5) H(2) 0.91(4)
O(1) H(NP) 2.21(5)
O(7) H(NP) 1.86(4)
