#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/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 (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4H-pyrazolo[1,5-a]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) 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 2 PubChem 139054108