#------------------------------------------------------------------------------ #$Date: 2013-12-28 14:58:47 +0100 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/02/2100219.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_2100219 loop_ _publ_author_name 'Leonid A. Solovyov' 'Alexander M. Astachov' 'Maxim S. Molokeev' 'Alexander D. Vasiliev' _publ_section_title ; Powder diffraction crystal structure analysis using derivative difference minimization: example of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine ; _journal_coeditor_code SN5019 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 435 _journal_page_last 442 _journal_volume 61 _journal_year 2005 _chemical_formula_moiety 'C2 H3 K N8 O2' _chemical_formula_structural '(C2 H3 N8 O2) K' _chemical_formula_sum 'C2 H3 K N8 O2' _chemical_formula_weight 210.20 _chemical_name_systematic ; 1-(tetrazol-5-yl)-2-nitroguanidine potassium ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.1580(10) _cell_angle_beta 106.7490(10) _cell_angle_gamma 83.4730(10) _cell_formula_units_Z 2 _cell_length_a 7.03100(10) _cell_length_b 11.40890(10) _cell_length_c 4.67880(10) _cell_measurement_temperature 293 _cell_volume 356.964(10) _computing_structure_refinement DDM _diffrn_ambient_temperature 293 _diffrn_measurement_device DRON-4 _diffrn_measurement_method Reflection _diffrn_radiation_monochromator Graphite _diffrn_radiation_source X-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_number 853 _diffrn_reflns_theta_max 53.5 _diffrn_reflns_theta_min 3.5 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.956 _exptl_crystal_density_method 'not measured' _exptl_crystal_description powder _refine_ls_extinction_method none _refine_ls_hydrogen_treatment refxyz _refine_ls_number_parameters 89 _refine_ls_number_reflns 853 _refine_ls_number_restraints 0 _refine_ls_structure_factor_coef Inet _refine_ls_weighting_scheme sigma _reflns_number_total 853 _[local]_cod_data_source_file sn5019.cif _[local]_cod_data_source_block TetrNQ-K _cod_original_cell_volume 356.960(10) _cod_database_code 2100219 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z 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 K 0.2858(2) 0.88590(10) 0.0744(3) 0.00000 Uani 1. K O1 0.1246(6) 0.1149(3) 0.2410(10) 2.70(10) Biso 1. O O2 0.3244(6) 0.0257(3) 0.6370(10) 2.80(10) Biso 1. O C1 0.2470(10) 0.3220(5) 0.489(2) 1.9(2) Biso 1. C C2 0.2860(10) 0.5329(5) 0.584(2) 1.60(10) Biso 1. C N1 0.2493(8) 0.1185(4) 0.4940(10) 2.90(10) Biso 1. N N2 0.3131(7) 0.2163(3) 0.6350(10) 2.20(10) Biso 1. N N3 0.1290(10) 0.3400(3) 0.227(2) 1.70(10) Biso 1. N N4 0.3249(7) 0.4142(4) 0.6640(10) 1.20(10) Biso 1. N N5 0.1633(7) 0.5753(4) 0.3250(10) 2.30(10) Biso 1. N N7 0.3125(8) 0.7142(4) 0.6240(10) 2.40(10) Biso 1. N N8 0.3807(8) 0.6147(3) 0.7700(10) 1.90(10) Biso 1. N N6 0.1801(8) 0.6936(4) 0.3570(10) 2.40(10) Biso 1. N H1 0.105(8) 0.290(4) 0.090(10) 6.00000 Biso 1. H H2 0.113(8) 0.417(4) 0.140(10) 6.00000 Biso 1. H H3 0.390(10) 0.387(3) 0.870(10) 6.00000 Biso 1. H 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 K 0.050(2) 0.0280(10) 0.030(2) -0.0060(10) 0.002(2) 0.0010(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' K K ? ? '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _journal_paper_doi 10.1107/S0108768105015004