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#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/29/2002918.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_2002918
loop_
_publ_author_name
'Chernyshev, Vladimir V.'
'Fitch, Andrew N.'
'Sonneveld, Eduard J.'
'Kurbakov, Alexander I.'
'Makarov, Vadim A.'
'Tafeenko, Victor A.'
_publ_section_title
;
 Crystal and molecular structures of
 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile
 (C₇H₁₁N₅O₂) and
 2,6-diamino-5-hydroxy-3-nitro-4H-pyrazolo[1,5-a]pyrimidin-7-one
 monohydrate (C₆H₆N₆O₄·H₂O) from X-ray, synchrotron and
 neutron powder diffraction data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              554
_journal_page_last               562
_journal_paper_doi               10.1107/S010876819900213X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C6 H6 N6 O4, H2 O'
_chemical_formula_sum            'C6 H8 N6 O5'
_chemical_formula_weight         244.18
_chemical_name_systematic
;
3,7-diamino-4-nitro-6-hydroxy-8-oxopyrazolo[1,5-a]pyrimidine monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000(10)
_cell_angle_beta                 92.867(8)
_cell_angle_gamma                90.00000(10)
_cell_formula_units_Z            4
_cell_length_a                   17.576(3)
_cell_length_b                   10.900(2)
_cell_length_c                   4.6738(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    295(2)
_cell_volume                     894.3(3)
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_reduction        'MRIA (Zlokazov et al., 1992)'
_computing_molecular_graphics    'PLUTON-92 (Spek, 1992)'
_computing_publication_material  MRIA
_computing_structure_refinement  MRIA
_computing_structure_solution
'DIRDIF-92, MRIA, PATSEE, POWSIM, SIRPOW.92, SHELXS96'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'ESRF powder diffractometer'
_diffrn_radiation_monochromator  'Si 111 double crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.95044(2)
_exptl_absorpt_coefficient_mu    1.388
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.75
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    17
_refine_ls_number_parameters     126
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.88
_refine_ls_shift/su_max          .10
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            an0555.cif
_cod_data_source_block           II2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2002918
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
O1 .3574(2) .2495(3) .3957(8) .0130(10) Uiso 1 O
O2 .4173(2) .5256(3) -.3330(8) .019(2) Uiso 1 O
O3 .6433(2) .2693(3) -.3727(8) .022(2) Uiso 1 O
O4 .6913(2) .1096(3) -.1366(8) .025(2) Uiso 1 O
O5 .2484(3) .6438(3) -.2370(10) .020(2) Uiso 1 O
N1 .4909(3) .1227(4) .2930(10) .0100(10) Uiso 1 N
N2 .4644(3) .2226(4) .1357(8) .0100(10) Uiso 1 N
N3 .6025(3) .0020(4) .2864(9) .0100(10) Uiso 1 N
N4 .6403(3) .1871(4) -.1899(9) .020(2) Uiso 1 N
N5 .4948(3) .3590(4) -.2360(10) .0100(10) Uiso 1 N
N6 .3226(3) .4734(4) .1177(9) .0100(10) Uiso 1 N
C2 .5585(3) .0934(5) .1880(10) .0100(10) Uiso 1 C
C3 .5739(3) .1794(5) -.0400(10) .0100(10) Uiso 1 C
C4 .5141(4) .2633(5) -.0590(10) .0100(10) Uiso 1 C
C6 .4308(4) .4286(4) -.1780(10) .0100(10) Uiso 1 C
C7 .3843(3) .3970(4) .0440(10) .0100(10) Uiso 1 C
C8 .3972(3) .2866(4) .2020(10) .0100(10) Uiso 1 C
H3 .580(3) -.070(4) .380(10) .16(3) Uiso 1 H
H31 .645(3) -.026(4) .160(10) .16(3) Uiso 1 H
H5 .534(3) .388(4) -.370(10) .16(3) Uiso 1 H
H6 .307(3) .537(4) -.020(10) .16(3) Uiso 1 H
H61 .280(3) .425(4) .200(10) .16(3) Uiso 1 H
H7 .401(3) .505(4) -.530(10) .16(3) Uiso 1 H
H8 .252(3) .710(4) -.120(9) .16(3) Uiso 1 H
H9 .254(3) .667(4) -.420(10) .16(3) Uiso 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C6 O2 H7 112(3)
H8 O5 H9 110(4)
C2 N1 N2 105.9(4)
C4 N2 N1 113.6(4)
C4 N2 C8 123.5(5)
N1 N2 C8 122.2(4)
C2 N3 H3 121(3)
C2 N3 H31 117(3)
H3 N3 H31 110(4)
O3 N4 O4 124.9(4)
O3 N4 C3 117.1(4)
O4 N4 C3 118.1(5)
C4 N5 C6 118.5(5)
C4 N5 H5 117(3)
C6 N5 H5 122(3)
C7 N6 H6 117(3)
C7 N6 H61 112(3)
H6 N6 H61 116(4)
N3 C2 N1 124.1(5)
N3 C2 C3 127.6(5)
N1 C2 C3 108.3(4)
C4 C3 N4 125.2(5)
C4 C3 C2 107.6(5)
N4 C3 C2 126.7(5)
N5 C4 N2 120.3(5)
N5 C4 C3 134.8(5)
N2 C4 C3 104.5(5)
O2 C6 N5 117.5(4)
O2 C6 C7 121.3(4)
N5 C6 C7 121.2(5)
C6 C7 N6 121.1(5)
C6 C7 C8 120.7(4)
N6 C7 C8 118.2(4)
O1 C8 N2 120.4(5)
O1 C8 C7 125.0(4)
N2 C8 C7 114.5(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C8 1.239(6)
O2 C6 1.297(6)
O2 H7 .98(5)
O3 N4 1.241(6)
O4 N4 1.248(6)
O5 H8 .91(4)
O5 H9 .90(5)
N1 C2 1.346(7)
N1 N2 1.382(6)
N2 C4 1.367(8)
N2 C8 1.419(7)
N3 C2 1.329(7)
N3 H3 .99(5)
N3 H31 1.02(5)
N4 C3 1.393(7)
N5 C4 1.364(7)
N5 C6 1.395(8)
N5 H5 1.00(5)
N6 C7 1.423(7)
N6 H6 .98(5)
N6 H61 1.01(5)
C2 C3 1.455(7)
C3 C4 1.393(8)
C6 C7 1.396(8)
C7 C8 1.424(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21140670
