#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010255.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_2010255 loop_ _publ_author_name 'Akella, A.' 'Keszler, D. A.' _publ_section_title ; Aminoguanidinium nitrate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1974 _journal_page_last 1976 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C H7 N4 1+, N O3 1-' _chemical_formula_sum 'C H7 N5 O3' _chemical_formula_weight 137.10 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source 'IntTabIV Table 2.4.6B' _cell_angle_alpha 110.47(2) _cell_angle_beta 102.64(2) _cell_angle_gamma 104.87(2) _cell_formula_units_Z 2 _cell_length_a 7.3410(10) _cell_length_b 7.722(2) _cell_length_c 6.0240(10) _cell_measurement_reflns_used 20 _cell_measurement_temperature 296 _cell_measurement_theta_max 14 _cell_measurement_theta_min 10 _cell_volume 290.70(13) _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction ' TEXSAN (Molecular Structure Corporation, 1989)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement ' TEXSAN (Molecular Structure Corporation, 1989)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_measurement_device 'Rigaku AFC6R' _diffrn_measurement_method \w-2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.076 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 3384 _diffrn_reflns_theta_max 30 _diffrn_standards_decay_% 1.9 _diffrn_standards_interval_count 200 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.136 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.566 _exptl_crystal_description block _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.27 _refine_diff_density_min -0.40 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.44 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 110 _refine_ls_number_reflns 1126 _refine_ls_R_factor_obs 0.044 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_obs 0.054 _reflns_number_observed 1126 _reflns_number_total 1692 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file bk1062.cif _[local]_cod_data_source_block structure _cod_original_cell_volume 290.70(10) _cod_database_code 2010255 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0636(7) 0.0435(6) 0.0429(7) -0.0017(5) -0.0034(5) 0.0099(5) O2 0.0621(7) 0.0493(6) 0.0503(7) 0.0103(5) 0.0139(5) 0.0271(6) O3 0.0572(6) 0.0416(6) 0.0574(7) -0.0061(4) 0.0065(5) 0.0200(5) N1 0.0454(6) 0.0340(6) 0.0512(7) 0.0017(5) 0.0026(6) 0.0175(6) N2 0.0688(9) 0.0509(8) 0.0531(8) 0.0220(7) 0.0112(7) 0.0257(7) N3 0.0427(6) 0.0423(6) 0.0399(7) 0.0010(5) 0.0018(5) 0.0134(6) N4 0.0517(7) 0.0419(6) 0.0456(7) 0.0014(5) 0.0112(6) 0.0192(6) N5 0.0438(6) 0.0319(5) 0.0400(6) 0.0065(4) 0.0093(5) 0.0110(5) C1 0.0388(6) 0.0391(6) 0.0425(7) 0.0145(5) 0.0144(6) 0.0150(6) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 0.8178(2) 0.4752(2) 0.2681(2) O2 0.6710(2) 0.4385(2) -0.1057(2) O3 0.5573(2) 0.2153(2) 0.0154(3) N1 0.0380(2) -0.1698(2) -0.8063(3) N2 0.2316(2) -0.1301(2) -0.4248(3) N3 0.2980(2) 0.1237(2) -0.5409(3) N4 0.2462(2) 0.2045(2) -0.7091(3) N5 0.6820(2) 0.3772(2) 0.0583(2) C1 0.1875(2) -0.0603(2) -0.5925(3) H1 -0.036(3) -0.286(3) -0.834(4) H2 0.007(3) -0.128(3) -0.901(4) H3 0.396(3) 0.192(3) -0.406(5) H4 0.338(3) -0.062(3) -0.286(5) H5 0.172(3) -0.254(3) -0.474(4) H6 0.352(3) 0.240(3) -0.768(5) H7 0.230(3) 0.328(3) -0.617(5) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O1 N5 O3 119.20(10) yes O1 N5 O2 120.80(10) yes O3 N5 O2 120.10(10) yes N1 C1 N3 120.40(10) yes N1 C1 N2 121.00(10) yes N3 C1 N2 118.60(10) yes N3 N4 H7 108.0(10) ? N3 N4 H6 110.0(10) ? N4 N3 C1 119.50(10) ? N4 N3 H3 120.0(10) ? H7 N4 H6 105(2) ? C1 N1 H1 119.0(10) ? C1 N1 H2 121.0(10) ? H1 N1 H2 119(2) ? C1 N2 H4 112.0(10) ? C1 N2 H5 116(2) ? C1 N3 H3 120.0(10) ? H4 N2 H5 120(2) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 N5 . 1.248(2) yes O2 N5 . 1.232(2) yes O3 N5 . 1.246(2) yes N1 C1 . 1.312(2) yes N1 H1 . 0.86(2) yes N1 H2 . 0.77(2) yes N2 C1 . 1.320(3) yes N2 H4 . 0.88(2) yes N2 H5 . 0.85(2) yes N3 N4 . 1.399(3) yes N3 C1 . 1.328(2) yes N3 H3 . 0.84(2) yes N4 H6 . 0.94(2) yes N4 H7 . 0.97(2) yes O1 N1 1_666 3.038(2) yes O1 N2 2_655 3.088(2) yes O1 N4 2_665 3.153(2) yes O2 N1 1_666 3.087(2) yes O2 N3 . 3.043(2) yes O3 N2 2_655 2.983(2) yes O3 N2 . 2.977(2) yes O3 N4 1_556 3.104(2) yes