#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300006.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_2300006 loop_ _publ_author_name 'Bolotina, Nadezhda B.' 'Zhurova, Elizabeth' 'Pinkerton, A. Alan' _publ_section_title ; Energetic materials: variable-temperature crystal structure of \b-NTO ; _journal_issue 2 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 280 _journal_page_last 285 _journal_paper_doi 10.1107/S002188980300092X _journal_volume 36 _journal_year 2003 _chemical_formula_structural C2H2N4O3 _chemical_formula_sum 'C2 H2 N4 O3' _chemical_formula_weight 130.08 _chemical_name_systematic ; 5-nitro-2,4-dihydro-3H-1,2,4,-triazol-3-one ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXTL _cell_angle_alpha 90.00 _cell_angle_beta 101.1820(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.3220(4) _cell_length_b 5.4791(2) _cell_length_c 9.0685(3) _cell_measurement_reflns_used 1193 _cell_measurement_temperature 200.0(10) _cell_measurement_theta_max 31.12 _cell_measurement_theta_min 1.76 _cell_volume 454.39(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 200.0(10) _diffrn_measurement_device 'Bruker platform' _diffrn_measurement_method \w-scan _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type AgK\a _diffrn_radiation_wavelength 0.56086 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_sigmaI/netI 0.0338 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 2264 _diffrn_reflns_theta_max 31.12 _diffrn_reflns_theta_min 1.76 _exptl_absorpt_coefficient_mu 0.103 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_correction_T_min 0.805718 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.901 _exptl_crystal_description plate-like _exptl_crystal_F_000 264 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.402 _refine_diff_density_min -0.251 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.094 _refine_ls_goodness_of_fit_obs 1.095 _refine_ls_matrix_type full _refine_ls_number_parameters 90 _refine_ls_number_reflns 758 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.094 _refine_ls_restrained_S_obs 1.095 _refine_ls_R_factor_all 0.0369 _refine_ls_R_factor_obs 0.0370 _refine_ls_shift/esd_max -0.033 _refine_ls_shift/esd_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0905 _refine_ls_wR_factor_obs 0.0905 _reflns_number_observed 757 _reflns_number_total 758 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file do0018.cif _[local]_cod_data_source_block 200 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 'Monoclinic' changed to 'monoclinic' 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^)+(0.0611P)^2^+0.0000P] 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^)+(0.0611P)^2^+0.0000P] 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 2300006 _cod_database_fobs_code 2300006 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 N2 0.0117(8) 0.0179(8) 0.0277(10) -0.0014(7) 0.0036(7) -0.0045(8) O3 0.0168(8) 0.0254(8) 0.0263(9) 0.0037(6) 0.0039(7) -0.0061(7) N1 0.0156(9) 0.0193(8) 0.0246(10) 0.0023(7) 0.0041(8) -0.0007(7) N4 0.0120(8) 0.0180(8) 0.0190(9) -0.0015(7) 0.0035(7) -0.0016(7) C3 0.0134(8) 0.0182(9) 0.0181(10) -0.0003(8) 0.0021(7) 0.0022(8) O5B 0.0297(10) 0.0264(8) 0.0321(10) -0.0111(7) 0.0070(8) -0.0054(7) O5A 0.0282(10) 0.0358(10) 0.0390(12) 0.0089(8) 0.0088(9) -0.0127(8) N5 0.0245(10) 0.0192(8) 0.0196(10) 0.0010(8) 0.0045(8) 0.0010(8) C5 0.0143(9) 0.0171(9) 0.0181(10) 0.0005(7) 0.0042(8) 0.0017(8) 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N2 0.6540(2) 0.7379(3) 0.2356(2) 0.0191(4) Uani d . 1 . N H2 0.582(4) 0.645(6) 0.199(4) 0.044(9) Uiso d . 1 . H O3 0.8629(2) 0.5915(3) 0.1605(2) 0.0229(4) Uani d . 1 . O N1 0.6157(2) 0.9281(3) 0.3179(2) 0.0198(4) Uani d . 1 . N N4 0.8522(2) 0.9453(3) 0.3059(2) 0.0163(4) Uani d . 1 . N H4 0.945(4) 0.996(6) 0.319(4) 0.046(9) Uiso d . 1 . H C3 0.7985(2) 0.7417(4) 0.2251(2) 0.0167(4) Uani d . 1 . C O5B 0.8701(2) 1.3592(3) 0.4764(2) 0.0292(4) Uani d . 1 . O O5A 0.6416(2) 1.3237(3) 0.4967(2) 0.0340(5) Uani d . 1 . O N5 0.7510(2) 1.2590(4) 0.4503(2) 0.0211(4) Uani d . 1 . N C5 0.7380(2) 1.0430(4) 0.3573(3) 0.0163(4) Uani d . 1 . C loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0056 0.0036 '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 C3 N2 N1 113.0(2) C5 N1 N2 102.2(2) C5 N4 C3 105.9(2) O3 C3 N2 126.9(2) O3 C3 N4 129.4(2) N2 C3 N4 103.7(2) O5B N5 O5A 126.1(2) O5B N5 C5 116.9(2) O5A N5 C5 117.1(2) N1 C5 N4 115.1(2) N1 C5 N5 122.0(2) N4 C5 N5 122.9(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 N2 C3 . 1.368(3) ? N2 N1 . 1.369(3) ? O3 C3 . 1.232(3) ? N1 C5 . 1.291(3) ? N4 C5 . 1.353(3) ? N4 C3 . 1.375(3) ? O5B N5 . 1.220(2) ? O5A N5 . 1.228(2) ? N5 C5 . 1.445(3) ?