#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008439.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_2008439 loop_ _publ_author_name 'Vasiliev, A. D.' 'Astachov, A. M.' 'Stepanov, R. S.' 'Kirik, S. D.' _publ_section_title ; 4-Nitramino-1,2,4-triazole ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 830 _journal_page_last 832 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C2 H3 N5 O2' _chemical_formula_sum 'C2 H3 N5 O2' _chemical_formula_weight 129.09 _chemical_name_common 4-NRTZ _chemical_name_systematic 4-nitramino-1,2,4-triazole _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.2989(7) _cell_length_b 14.0570(10) _cell_length_c 3.6066(3) _cell_measurement_reflns_used 23 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 46.0 _cell_measurement_theta_min 21.5 _cell_volume 471.44(6) _computing_cell_refinement 'KM-4 Software' _computing_data_collection 'KM-4 Software (Kuma, 1997)' _computing_data_reduction 'DATARED in KM-4 Software' _computing_molecular_graphics 'XP in SHELXTL (Sheldrick, 1995)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Kuma KM-4 four-circle' _diffrn_measurement_method 'Profile-measured \w/2\q' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_av_sigmaI/netI 0.0177 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 936 _diffrn_reflns_theta_full 66.98 _diffrn_reflns_theta_max 66.98 _diffrn_reflns_theta_min 5.70 _diffrn_standards_decay_% 1 _diffrn_standards_interval_count 50 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 1.404 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.819 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'Transparent lump' _exptl_crystal_F_000 264 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.206 _refine_diff_density_min -0.182 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack 0.1(4) _refine_ls_extinction_coef 0.077(5) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 95 _refine_ls_number_reflns 776 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.096 _refine_ls_R_factor_all 0.028 _refine_ls_R_factor_gt 0.027 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0552P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_ref 0.073 _reflns_number_gt 757 _reflns_number_total 776 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file av1027.cif _[local]_cod_data_source_block av1027 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2008439 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_type_symbol N1 0.38950(15) 0.46589(10) 0.4545(4) 0.0319(4) Uani d 1 N N2 0.51508(14) 0.43392(9) 0.3050(5) 0.0288(4) Uani d 1 N H2 0.597(2) 0.4765(17) 0.270(8) 0.053(6) Uiso d 1 H C3 0.50444(17) 0.34618(12) 0.1873(4) 0.0264(4) Uani d 1 C H3 0.572(2) 0.3132(13) 0.062(6) 0.033(5) Uiso d 1 H N4 0.36918(14) 0.31895(8) 0.2603(4) 0.0226(3) Uani d 1 N C5 0.30232(17) 0.39404(11) 0.4226(5) 0.0270(4) Uani d 1 C H5 0.205(2) 0.3920(13) 0.512(6) 0.026(4) Uiso d 1 H N6 0.29342(14) 0.23698(9) 0.1512(4) 0.0293(4) Uani d 1 N N7 0.36050(14) 0.15957(9) 0.2640(4) 0.0264(3) Uani d 1 N O1 0.29489(13) 0.08376(8) 0.1870(4) 0.0379(4) Uani d 1 O O2 0.47673(13) 0.15993(9) 0.4296(4) 0.0411(4) Uani d 1 O 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 N1 0.0256(7) 0.0262(6) 0.0437(8) 0.0007(5) 0.0018(7) -0.0034(6) N2 0.0182(6) 0.0264(7) 0.0418(8) -0.0022(5) 0.0001(7) 0.0026(6) C3 0.0193(8) 0.0252(8) 0.0346(8) 0.0018(6) 0.0046(7) -0.0007(7) N4 0.0170(6) 0.0185(6) 0.0322(7) -0.0002(4) -0.0017(6) -0.0006(5) C5 0.0201(8) 0.0245(7) 0.0363(8) 0.0010(6) 0.0014(8) 0.0017(6) N6 0.0218(7) 0.0196(6) 0.0465(8) 0.0008(5) -0.0092(7) -0.0012(5) N7 0.0184(7) 0.0224(6) 0.0383(7) 0.0002(5) 0.0001(6) -0.0003(6) O1 0.0282(6) 0.0181(5) 0.0672(9) -0.0017(4) -0.0026(7) -0.0034(5) O2 0.0240(6) 0.0324(6) 0.0670(8) 0.0033(5) -0.0165(7) 0.0061(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 _geom_angle_publ_flag C5 N1 N2 104.07(12) y C3 N2 N1 112.00(13) y C3 N2 H2 126.5(15) y N1 N2 H2 121.1(14) y N2 C3 N4 106.05(14) y N2 C3 H3 126.4(11) y N4 C3 H3 127.3(11) y C3 N4 C5 106.99(12) y C3 N4 N6 130.45(13) y C5 N4 N6 121.88(12) y N1 C5 N4 110.90(13) y N1 C5 H5 125.5(11) y N4 C5 H5 123.6(11) y N7 N6 N4 110.65(12) y O2 N7 O1 122.29(13) y O2 N7 N6 124.05(12) y O1 N7 N6 113.65(13) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N1 C5 1.300(2) y N1 N2 1.362(2) y N2 C3 1.308(2) y N2 H2 0.98(2) y C3 N4 1.341(2) y C3 H3 0.90(2) y N4 C5 1.358(2) y N4 N6 1.4066(16) y C5 H5 0.96(2) y N6 N7 1.3186(18) y N7 O2 1.2348(19) y N7 O1 1.2590(17) y loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag N4 N6 N7 O2 -2.6(2) y