#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/00/2200020.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_2200020 loop_ _publ_author_name 'Kumasaki, Mieko' 'Kinbara, Kazushi' 'Wada, Yuji' 'Arai, Mitsuru' 'Tamura, Masamitsu' _publ_section_title ; Azidoacetamide, a neutral small organic azide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o6 _journal_page_last o8 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C2 H4 N4 O1' _chemical_formula_sum 'C2 H4 N4 O' _chemical_formula_weight 100.08 _chemical_name_systematic Azidoacetamide _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source ; Waasmaier & Kirfel (1995) ; _cell_angle_alpha 90.0 _cell_angle_beta 99.36(2) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 6.648(4) _cell_length_b 5.1190(9) _cell_length_c 13.124(5) _cell_measurement_reflns_used 192 _cell_measurement_temperature 100 _cell_measurement_theta_max 26.4 _cell_measurement_theta_min 1.0 _cell_volume 440.7(3) _computing_cell_refinement 'MAC-DENZO (Otwinowski & Minor, 1996)' _computing_data_collection 'DIP Image Plate Control Software (MacScience, 1992)' _computing_data_reduction 'maXus (Mackay et al., 1997)' _computing_molecular_graphics maXus _computing_publication_material maXus _computing_structure_refinement maXus _computing_structure_solution maXus _diffrn_measurement_device_type 'DIP Image Plate' _diffrn_measurement_method \f _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .029 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 1544 _diffrn_reflns_theta_full 26.4 _diffrn_reflns_theta_max 26.4 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu .13 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.509 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_size_max .2 _exptl_crystal_size_mid .2 _exptl_crystal_size_min .2 _refine_diff_density_max .22 _refine_diff_density_min -.29 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.14 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 80 _refine_ls_number_reflns 848 _refine_ls_R_factor_gt .050 _refine_ls_shift/su_max <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.03Fo^2^]' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_ref .095 _reflns_number_gt 848 _reflns_number_total 848 _reflns_threshold_expression I>0 _[local]_cod_data_source_file cf6003.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'C2 H4 N4 O1' _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: '_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value 7 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 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 ; _cod_original_cell_volume 440.7(5) _cod_database_code 2200020 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z '-X,-Y,-Z ' -X+1/2,+Y+1/2,-Z+1/2 +X+1/2,-Y+1/2,+Z+1/2 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_occupancy O1 .73180(10) .04690(10) .13075(4) .0258(3) Uani 1.00 N3 .77440(10) .48390(10) .14557(6) .0169(3) Uani 1.00 N5 .75190(10) .55520(10) -.05640(5) .0231(4) Uani 1.00 N6 .69820(10) .59540(10) -.14931(6) .0206(3) Uani 1.00 N7 .65180(10) .6566(2) -.23253(6) .0368(4) Uani 1.00 C2 .74890(10) .26460(10) .09127(6) .0135(3) Uani 1.00 C4 .7399(2) .28020(10) -.02374(6) .0165(4) Uani 1.00 H3A .772(2) .482(2) .2186(8) .028(3) Uiso 1.00 H3B .777(2) .635(2) .1125(8) .038(3) Uiso 1.00 H4A .610(2) .196(2) -.0601(7) .028(2) Uiso 1.00 H4B .857(2) .181(2) -.0425(8) .036(3) Uiso 1.00 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 O1 .0551(5) .0086(2) .0121(3) .0008(3) .0015(3) .0025(2) N3 .0321(5) .0089(3) .0088(4) -.0024(3) .0023(3) -.0016(2) N5 .0421(5) .0162(3) .0099(4) -.0035(3) .0024(3) .0036(3) N6 .0266(5) .0173(3) .0179(4) .0022(3) .0075(3) .0048(3) N7 .0508(7) .0381(4) .0203(5) .0041(4) .0039(4) .0149(3) C2 .0194(5) .0112(3) .0091(4) .0012(3) -.0007(3) -.0005(3) C4 .0281(5) .0102(3) .0104(4) .0008(3) .0020(3) .0007(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 . . 1.2420(10) yes N3 C2 . . 1.3260(10) yes N5 N6 . . 1.231(2) yes N5 C4 . . 1.4780(10) yes N6 N7 . . 1.130(2) yes C2 C4 . . 1.503(2) yes N3 H3A . . .96(2) no N3 H3B . . .89(2) no C4 H4A . . 1.010(10) no C4 H4B . . .99(2) no 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 N6 N5 C4 115.20(10) yes N5 N6 N7 173.50(10) yes O1 C2 N3 123.20(10) yes O1 C2 C4 118.40(10) yes N3 C2 C4 118.40(10) yes N5 C4 C2 110.30(10) yes C2 N3 H3A 120.5(5) no C2 N3 H3B 119.1(7) no H3A N3 H3B 119.9(9) no N5 C4 H4A 110.6(5) no N5 C4 H4B 109.6(6) no C2 C4 H4A 110.1(6) no C2 C4 H4B 108.5(6) no H4A C4 H4B 107.8(8) no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 N3 2.8990(10) 1_555 1_545 yes O1 N3 2.9600(10) 1_555 3_645 yes O1 H3A 2.010(10) 1_555 3_645 yes O1 H3B 2.150(10) 1_555 1_545 yes O1 H4A 2.626(9) 1_555 2_655 yes N6 N7 2.9910(10) 1_555 3_644 yes N7 N7 2.9430(10) 1_555 3_644 yes N7 N7 2.9430(10) 1_555 3_654 yes N7 H3A 2.940(10) 1_555 2_665 yes N7 H4B 2.946(9) 1_555 3_654 yes C2 H3A 2.906(9) 1_555 3_645 yes H3A H3A 2.720(10) 1_555 3_645 yes H3A H3A 2.720(10) 1_555 3_655 yes H3A H3B 2.900(10) 1_555 3_645 yes H3B H4A 2.700(10) 1_555 2_665 yes H3B H4B 2.900(10) 1_555 2_765 yes H4B H4B 2.760(10) 1_555 2_755 yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag N3 H3A O1 3_645 3_645 1_555 .96(2) 2.010(10) 2.9600(10) yes N3 H3B O1 1_545 1_545 1_555 .89(2) 2.150(10) 2.8990(10) yes N3 H3B N5 1_555 1_555 1_555 .89(2) 2.230(10) 2.6560(10) 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 N6 N5 C4 C2 -163.60(10) yes O1 C2 C4 N5 176.90(10) yes N3 C2 C4 N5 -2.90(10) yes H3A N3 C2 O1 -4.1(7) no H3A N3 C2 C4 175.8(7) no H3B N3 C2 O1 -175.6(8) no H3B N3 C2 C4 4.3(8) no N6 N5 C4 H4A -41.6(6) no N6 N5 C4 H4B 77.1(7) no O1 C2 C4 H4A 54.7(6) no O1 C2 C4 H4B -63.0(7) no N3 C2 C4 H4A -125.2(6) no N3 C2 C4 H4B 117.1(7) no