#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/22/2012237.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_2012237 loop_ _publ_author_name 'Vasiliev, Alexander D.' 'Astachov, Alexander M.' 'Kekin, Yuri V.' 'Kruglyakova, Ludmila A.' 'Stepanov, Rudolf S.' _publ_section_title ; 1-Amino-2-nitraminoethane ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1192 _journal_page_last 1193 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C2 H7 N3 O2' _chemical_formula_sum 'C2 H7 N3 O2' _chemical_formula_weight 105.11 _chemical_name_systematic ; 1-Amino-2-nitraminoethane ; _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 105.240(5) _cell_angle_beta 92.743(4) _cell_angle_gamma 96.356(4) _cell_formula_units_Z 2 _cell_length_a 4.3449(2) _cell_length_b 6.2955(3) _cell_length_c 8.5432(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 35 _cell_measurement_theta_min 27 _cell_volume 223.36(2) _computing_cell_refinement 'KM-4 Software' _computing_data_collection 'KM-4 Software (Kuma, 1991)' _computing_data_reduction 'DATARED in KM-4 Software' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1995)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .999 _diffrn_measured_fraction_theta_max .999 _diffrn_measurement_device_type 'Kuma KM-4' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents .029 _diffrn_reflns_av_sigmaI/netI .017 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 814 _diffrn_reflns_theta_full 64.77 _diffrn_reflns_theta_max 64.77 _diffrn_reflns_theta_min 5.38 _diffrn_standards_decay_% 'no decay, variation 0.4' _diffrn_standards_interval_count 40 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 1.174 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.563 _exptl_crystal_density_method 'not measured' _exptl_crystal_description lump _exptl_crystal_F_000 112 _exptl_crystal_size_max .36 _exptl_crystal_size_mid .32 _exptl_crystal_size_min .27 _refine_diff_density_max .21 _refine_diff_density_min -.14 _refine_ls_extinction_coef .135(10) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 67 _refine_ls_number_reflns 756 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.024 _refine_ls_R_factor_all .032 _refine_ls_R_factor_gt .029 _refine_ls_shift/su_max .002 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.0467P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .082 _reflns_number_gt 685 _reflns_number_total 756 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file av1081.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 'Triclinic' changed to 'triclinic' 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 2012237 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-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_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 .0237(2) .32208(17) .21151(12) .0220(3) Uani d . 1 . . N O1 -.1902(2) .21586(15) .09892(11) .0333(3) Uani d . 1 . . O O2 .0966(2) .23165(16) .32042(12) .0359(3) Uani d . 1 . . O N2 .1460(2) .51362(17) .20486(12) .0240(3) Uani d . 1 . . N C1 .3897(3) .6137(2) .33447(15) .0250(3) Uani d . 1 . . C H1 .5417 .5121 .3352 .032 Uiso calc R 1 . . H H2 .3015 .6457 .4391 .032 Uiso calc R 1 . . H C2 .5438(3) .8261(2) .30539(16) .0264(4) Uani d . 1 . . C H3 .3949 .9320 .3161 .032 Uiso calc R 1 . . H H4 .7145 .8897 .3877 .032 Uiso calc R 1 . . H N3 .6629(2) .78806(17) .14224(13) .0241(3) Uani d . 1 . . N H5 .8118 .6899 .1328 .039 Uiso calc R 1 . . H H6 .7533 .9230 .1282 .039 Uiso calc R 1 . . H H7 .4989 .7272 .0625 .039 Uiso calc R 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 N1 .0224(6) .0211(5) .0250(6) .0040(4) .0037(4) .0100(4) O1 .0337(6) .0291(5) .0350(6) -.0072(4) -.0085(4) .0116(4) O2 .0423(6) .0316(6) .0395(6) -.0009(4) -.0047(4) .0235(5) N2 .0259(6) .0210(6) .0272(6) .0011(4) .0012(4) .0109(4) C1 .0272(7) .0264(7) .0226(7) .0030(5) .0018(5) .0089(5) C2 .0292(7) .0220(6) .0254(7) .0005(5) .0029(5) .0031(5) N3 .0248(6) .0210(6) .0270(6) -.0003(4) .0012(4) .0088(4) 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 O2 . 1.2571(14) yes N1 N2 . 1.2794(15) yes N1 O1 . 1.2942(14) yes N2 C1 . 1.4551(16) yes C1 C2 . 1.5136(17) yes C1 H1 . .9700 no C1 H2 . .9700 no C2 N3 . 1.4794(16) yes C2 H3 . .9700 no C2 H4 . .9700 no N3 H5 . .9350 no N3 H6 . .9350 no N3 H7 . .9350 no loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 '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 O2 N1 N2 124.29(10) yes O2 N1 O1 118.17(10) yes N2 N1 O1 117.53(10) yes N1 N2 C1 112.56(10) yes N2 C1 C2 108.58(10) yes N2 C1 H1 110.0 no C2 C1 H1 110.0 no N2 C1 H2 110.0 no C2 C1 H2 110.0 no H1 C1 H2 108.4 no N3 C2 C1 112.00(10) yes N3 C2 H3 109.2 no C1 C2 H3 109.2 no N3 C2 H4 109.2 no C1 C2 H4 109.2 no H3 C2 H4 107.9 no C2 N3 H5 109.5 no C2 N3 H6 109.5 no H5 N3 H6 109.5 no C2 N3 H7 109.5 no H5 N3 H7 109.5 no H6 N3 H7 109.5 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N3 H5 N2 1_655 .935 2.09 2.976(2) 159 yes N3 H6 O1 1_665 .935 1.92 2.822(2) 163 yes N3 H7 O1 2_565 .935 2.00 2.832(2) 147 yes 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 O2 N1 N2 C1 2.25(16) yes O1 N1 N2 C1 -178.19(9) yes N1 N2 C1 C2 173.66(10) yes N2 C1 C2 N3 -55.64(13) yes