#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/29/2002917.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_2002917 _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 55 _journal_year 1999 _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 ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' 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 ; [1-(2-aminoethyl)-1,2-dihydroimidazolidene-2]nitroacetonitrile ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C7 H11 N5 O2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 197.21 _chemical_melting_point ? _symmetry_cell_setting 'monoclinic' 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 7.4889(8) _cell_length_b 17.273(2) _cell_length_c 7.4073(8) _cell_angle_alpha 90.00000(10) _cell_angle_beta 111.937(6) _cell_angle_gamma 90.00000(10) _cell_volume 888.8(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 50 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.474 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 416 _exptl_absorpt_coefficient_mu 0.113 _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 0.85617(3) _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 1.45 _refine_ls_restrained_S_all 1.60 _refine_ls_restrained_S_obs ? _refine_ls_number_parameters 135 _refine_ls_number_restraints 112 _refine_ls_number_constraints 10 _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 .2150(8) .6302(3) .3818(9) .065(6) Uiso 1 O O2 .4715(7) .5869(3) .3457(9) .070(6) Uiso 1 O N1 .4562(8) .4475(3) .1850(10) .032(4) Uiso 1 N N2 .2009(7) .3757(3) .1460(8) .048(5) Uiso 1 N N3 .1403(8) .3163(3) .5002(7) .057(5) Uiso 1 N N4 .3019(9) .5788(4) .3340(10) .043(5) Uiso 1 N N5 -.1526(8) .5103(3) .2530(10) .063(5) Uiso 1 N C2 .2798(9) .4461(5) .2050(10) .050(6) Uiso 1 C C3 .5080(9) .3741(4) .1260(10) .069(7) Uiso 1 C C4 .3237(9) .3276(5) .0779(9) .081(7) Uiso 1 C C5 .1975(9) .5107(5) .2570(10) .032(5) Uiso 1 C C6 .0017(9) .5084(6) .2550(10) .026(4) Uiso 1 C C7 .0181(9) .3423(4) .1388(8) .072(7) Uiso 1 C C8 .0489(9) .2865(4) .3077(9) .054(6) Uiso 1 C H1 .525(6) .495(3) .188(6) .12(3) Uiso 1 H H3 .612(7) .352(3) .235(7) .12(3) Uiso 1 H H31 .548(8) .378(3) .017(6) .12(3) Uiso 1 H H4 .265(8) .320(3) -.063(6) .12(3) Uiso 1 H H41 .345(8) .279(3) .145(6) .12(3) Uiso 1 H H7 -.042(8) .315(3) .018(7) .12(3) Uiso 1 H H71 -.068(7) .384(3) .140(7) .12(3) Uiso 1 H H8 -.079(7) .272(3) .301(6) .12(3) Uiso 1 H H81 .115(6) .242(3) .290(7) .12(3) Uiso 1 H H9 .141(6) .369(3) .535(6) .12(3) Uiso 1 H H91 .230(7) .283(3) .601(6) .12(3) Uiso 1 H _cod_database_code 2002917