#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002918.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2002918 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1999 _journal_volume B55 _journal_page_first 554 _journal_page_last 562 _publ_section_title ; Crystal and molecular structures of [1-(2-aminoethyl)-1,2- dihydroimidazolidene-2]nitroacetonitrile (C~7~H~11~N~5~O~2~) and 3,7-diamino-4-nitro-6-hydroxy-8-oxopyrazolo[1,5-a]pyrimidine monohydrate (C~6~H~6~N~6~O~4~+H~2~O) from X-ray, synchrotron and neutron powder diffraction data ; loop_ _publ_author_name 'Chernyshev, Vladimir V.' 'Fitch, Andrew N.' 'Sonneveld, Eduard J.' 'Kurbakov, Alexander I.' 'Makarov, Vadim A.' 'Tafeenko, Victor A.' _chemical_name_systematic ; 3,7-diamino-4-nitro-6-hydroxy-8-oxopyrazolo[1,5-a]pyrimidine monohydrate ; _chemical_name_common ? _chemical_formula_moiety 'C6 H6 N6 O4, H2 O' _chemical_formula_sum 'C6 H8 N6 O5' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 244.18 _chemical_melting_point ? _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall ? 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' _cell_length_a 17.576(3) _cell_length_b 10.900(2) _cell_length_c 4.6738(6) _cell_angle_alpha 90.00000(10) _cell_angle_beta 92.867(8) _cell_angle_gamma 90.00000(10) _cell_volume 894.3(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 50 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.814 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 504 _exptl_absorpt_coefficient_mu 1.388 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 295(2) _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.95044(2) _diffrn_radiation_monochromator 'Si 111 double crystal' _diffrn_measurement_device_type 'ESRF powder diffractometer' _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type fullcycle _refine_ls_goodness_of_fit_all 1.75 _refine_ls_restrained_S_all 1.88 _refine_ls_restrained_S_obs ? _refine_ls_number_parameters 126 _refine_ls_number_restraints 99 _refine_ls_number_constraints 17 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max .10 _refine_ls_shift/su_mean ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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' 'DIRDIF-92, MRIA, PATSEE, POWSIM, SIRPOW.92, SHELXS96' 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