#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/07/2200734.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_2200734 loop_ _publ_author_name 'Evans, Robin N.' 'Gilardi, Richard' _publ_section_title ; (Z)-2-Nitroethenamine ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o956 _journal_page_last o958 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C2 H4 N2 O2' _chemical_formula_moiety 'C2 H4 N2 O2' _chemical_formula_sum 'C2 H4 N2 O2' _chemical_formula_weight 88.07 _chemical_name_common (Z)-2-nitroethenamine _chemical_name_systematic ; (Z)-2-nitroethenamine ; _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' _cell_angle_alpha 90.00 _cell_angle_beta 100.131(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.5459(2) _cell_length_b 10.3058(3) _cell_length_c 6.8702(3) _cell_measurement_reflns_used 1596 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 66.8 _cell_measurement_theta_min 7.8 _cell_volume 386.54(2) _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_collection 'SMART (Bruker, 2001)' _computing_data_reduction SAINT _computing_molecular_graphics 'SHELXTL (Sheldrick, 1997)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .939 _diffrn_measured_fraction_theta_max .939 _diffrn_measurement_device_type 'CCD area-detector' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents .0292 _diffrn_reflns_av_sigmaI/netI .0262 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1860 _diffrn_reflns_theta_full 66.68 _diffrn_reflns_theta_max 66.68 _diffrn_reflns_theta_min 7.84 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.176 _exptl_absorpt_correction_T_max .97 _exptl_absorpt_correction_T_min .75 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 2001)' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.513 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 184 _exptl_crystal_size_max .39 _exptl_crystal_size_mid .27 _exptl_crystal_size_min .03 _refine_diff_density_max .175 _refine_diff_density_min -.236 _refine_ls_extinction_coef .144(15) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 68 _refine_ls_number_reflns 650 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.088 _refine_ls_R_factor_all .0457 _refine_ls_R_factor_gt .0441 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0213P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1192 _reflns_number_gt 593 _reflns_number_total 650 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file om6046.cif _[local]_cod_data_source_block 1 _[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. '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' 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 2200734 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_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 .8749(2) .79870(13) .40604(19) .0630(5) Uani d . 1 . . N H1A 1.011(4) .8389(14) .466(3) .076 Uiso d . 1 . . H H1B .754(3) .850(2) .354(3) .076 Uiso d . 1 . . H C1 .8617(2) .67328(15) .4003(2) .0613(5) Uani d . 1 . . C H1 .998(3) .6280(15) .461(2) .074 Uiso d . 1 . . H C2 .6720(2) .59581(14) .3149(2) .0609(5) Uani d . 1 . . C H2 .688(3) .509(2) .317(2) .073 Uiso d . 1 . . H N2 .45367(18) .64422(12) .21808(15) .0569(5) Uani d . 1 . . N O2A .28745(17) .56588(11) .14658(18) .0782(5) Uani d . 1 . . O O2B .41900(18) .76326(10) .20014(16) .0665(5) 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 .0529(8) .0575(9) .0717(9) -.0015(5) -.0081(6) -.0036(5) C1 .0517(8) .0577(9) .0678(9) .0071(6) -.0076(6) .0008(6) C2 .0555(8) .0462(8) .0741(10) .0070(6) -.0077(6) .0025(6) N2 .0502(7) .0500(8) .0659(8) -.0007(5) -.0029(5) -.0004(4) O2A .0570(7) .0570(8) .1083(10) -.0059(4) -.0192(6) -.0020(5) O2B .0565(7) .0469(8) .0881(9) .0058(4) -.0093(5) .0031(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 C1 . 1.295(2) ? C1 C2 . 1.368(2) ? C2 N2 . 1.3688(16) ? N2 O2B . 1.2445(15) ? N2 O2A . 1.2584(14) ? N1 H1A . .90(2) ? N1 H1B . .88(2) ? C1 H1 . .925(18) ? C2 H2 . .90(2) ? 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' H H .0000 .0000 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N1 C1 C2 129.10(13) C1 C2 N2 122.92(14) O2B N2 O2A 120.26(11) O2B N2 C2 121.03(12) O2A N2 C2 118.71(12) C1 N1 H1A 120.9(11) C1 N1 H1B 123.4(13) H1A N1 H1B 115.7(17) N1 C1 H1 116.9(11) C2 C1 H1 114.0(11) C1 C2 H2 120.6(10) N2 C2 H2 116.5(10) 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 N1 H1B O2B . .88(2) 2.161(19) 2.6959(16) 118.8(16) N1 H1A O2A 4_676 .90(2) 2.04(2) 2.9299(16) 169.0(14) N1 H1B O2A 2_655 .88(2) 2.24(2) 2.8997(19) 131.9(16) 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 N1 C1 C2 N2 -.5(2) C1 C2 N2 O2B 1.26(19) C1 C2 N2 O2A -178.87(13)