#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008439.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, Alexander D.' 'Astachov, Alexander M.' 'Stepanov, Rudolf S.' 'Kirik, Sergei 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_paper_doi 10.1107/S0108270199002243 _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_details 'w = 1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0552P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.073 _reflns_number_gt 757 _reflns_number_total 776 _reflns_threshold_expression I>2\s(I) _cod_data_source_file av1027.cif _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_enum 1527 2010-12-29 10:47:43Z saulius 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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0552P] where P = (Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0552P] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 .38950(15) .46589(10) .4545(4) .0319(4) Uani d . 1 . . N N2 .51508(14) .43392(9) .3050(5) .0288(4) Uani d . 1 . . N H2 .597(2) .4765(17) .270(8) .053(6) Uiso d . 1 . . H C3 .50444(17) .34618(12) .1873(4) .0264(4) Uani d . 1 . . C H3 .572(2) .3132(13) .062(6) .033(5) Uiso d . 1 . . H N4 .36918(14) .31895(8) .2603(4) .0226(3) Uani d . 1 . . N C5 .30232(17) .39404(11) .4226(5) .0270(4) Uani d . 1 . . C H5 .205(2) .3920(13) .512(6) .026(4) Uiso d . 1 . . H N6 .29342(14) .23698(9) .1512(4) .0293(4) Uani d . 1 . . N N7 .36050(14) .15957(9) .2640(4) .0264(3) Uani d . 1 . . N O1 .29489(13) .08376(8) .1870(4) .0379(4) Uani d . 1 . . O O2 .47673(13) .15993(9) .4296(4) .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 .0256(7) .0262(6) .0437(8) .0007(5) .0018(7) -.0034(6) N2 .0182(6) .0264(7) .0418(8) -.0022(5) .0001(7) .0026(6) C3 .0193(8) .0252(8) .0346(8) .0018(6) .0046(7) -.0007(7) N4 .0170(6) .0185(6) .0322(7) -.0002(4) -.0017(6) -.0006(5) C5 .0201(8) .0245(7) .0363(8) .0010(6) .0014(8) .0017(6) N6 .0218(7) .0196(6) .0465(8) .0008(5) -.0092(7) -.0012(5) N7 .0184(7) .0224(6) .0383(7) .0002(5) .0001(6) -.0003(6) O1 .0282(6) .0181(5) .0672(9) -.0017(4) -.0026(7) -.0034(5) O2 .0240(6) .0324(6) .0670(8) .0033(5) -.0165(7) .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_site_symmetry_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 . .98(2) y C3 N4 . 1.341(2) y C3 H3 . .90(2) y N4 C5 . 1.358(2) y N4 N6 . 1.4066(16) y C5 H5 . .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