#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/21/2012164.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_2012164 loop_ _publ_author_name 'Ferguson, George' 'Lough, Alan J.' 'Smith, David M.' 'Zakaria, Choudhury M.' 'Glidewell, Christopher' _publ_section_title ; Sodium 2-nitroethanaloximate forms a layered-framework structure ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 922 _journal_page_last 923 _journal_paper_doi 10.1107/S0108270101008125 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'Na + , C2 H3 N2 O3 - ' _chemical_formula_moiety 'C2 H3 N2 Na O3' _chemical_formula_sum 'C2 H3 N2 Na O3' _chemical_formula_weight 126.05 _chemical_name_systematic ; Sodium 2-nitroethanaloximate ; _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.00 _cell_angle_beta 107.25(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 4.9640(15) _cell_length_b 6.346(2) _cell_length_c 7.336(2) _cell_measurement_reflns_used 355 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 25.03 _cell_measurement_theta_min 2.55 _cell_volume 220.70(12) _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_collection 'Collect (Nonius, 1997-2000)' _computing_data_reduction DENZO-SMN _computing_molecular_graphics 'PLATON (Spek, 2001)' _computing_publication_material 'SHELXL97 and PRPKAPPA (Ferguson, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full .955 _diffrn_measured_fraction_theta_max .955 _diffrn_measurement_device_type Kappa-CCD _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .091 _diffrn_reflns_av_sigmaI/netI .1286 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1075 _diffrn_reflns_theta_full 25.03 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_min 4.30 _diffrn_standards_decay_% negligible _exptl_absorpt_coefficient_mu .252 _exptl_absorpt_correction_T_max .993 _exptl_absorpt_correction_T_min .902 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(DENZO-SMN; Otwinowski & Minor, 1997)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.897 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 128 _exptl_crystal_size_max .42 _exptl_crystal_size_mid .12 _exptl_crystal_size_min .03 _refine_diff_density_max .479 _refine_diff_density_min -.422 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 52 _refine_ls_number_reflns 406 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.069 _refine_ls_R_factor_all .0778 _refine_ls_R_factor_gt .0591 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.0640P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1615 _reflns_number_gt 308 _reflns_number_total 406 _reflns_threshold_expression I>2\s(I) _cod_data_source_file sk1484.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_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_original_cell_volume 220.70(11) _cod_original_sg_symbol_H-M 'P 21/m' _cod_database_code 2012164 _cod_database_fobs_code 2012164 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -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 Na1 .5000 .5000 .5000 .0350(7) Uani d S 1 . . Na O1 1.0402(7) .7500 -.2181(6) .0440(11) Uani d S 1 . . O O2 .6608(6) .7500 .3103(5) .0355(10) Uani d S 1 . . O O3 1.1278(6) .7500 .4454(4) .0346(10) Uani d S 1 . . O N1 .7565(8) .7500 -.2246(6) .0378(11) Uani d S 1 . . N N2 .9105(8) .7500 .2873(6) .0324(10) Uani d S 1 . . N C1 .7297(10) .7500 -.0538(8) .0382(13) Uani d S 1 . . C C2 .9554(10) .7500 .1189(7) .0351(12) Uani d S 1 . . C H1 1.030(14) .7500 -.371(10) .063(19) Uiso d S 1 . . H H1A .5434 .7500 -.0435 .046 Uiso calc SR 1 . . H H2 1.1439 .7500 .1129 .042 Uiso calc SR 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 Na1 .0250(11) .0413(14) .0412(13) .0003(7) .0135(9) .0001(8) O1 .0268(18) .060(3) .047(3) .000 .0132(17) .000 O2 .0209(16) .047(2) .043(2) .000 .0155(14) .000 O3 .0201(16) .047(2) .037(2) .000 .0087(14) .000 N1 .024(2) .045(3) .044(3) .000 .0092(17) .000 N2 .0222(19) .037(3) .039(2) .000 .0111(17) .000 C1 .029(2) .044(3) .043(3) .000 .015(2) .000 C2 .030(2) .039(3) .042(3) .000 .019(2) .000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 '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' Na Na .0362 .0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 Na1 N1 . 1_556 82.87(10) y O2 Na1 O3 . 1_455 80.59(9) y O3 Na1 N1 1_455 1_556 84.27(9) y O3 Na1 O3 3_766 1_455 180 no O3 Na1 O2 3_766 . 99.41(9) no O3 Na1 O2 3_766 3_666 80.59(9) no O3 Na1 O2 1_455 3_666 99.41(9) no O2 Na1 O2 . 3_666 180 no O3 Na1 N1 3_766 3_665 84.27(9) no O3 Na1 N1 1_455 3_665 95.73(9) no O2 Na1 N1 . 3_665 97.13(10) no O2 Na1 N1 3_666 3_665 82.87(10) no O3 Na1 N1 3_766 1_556 95.73(9) no O2 Na1 N1 3_666 1_556 97.13(10) no N1 Na1 N1 3_665 1_556 180 no O3 Na1 Na1 3_766 2_646 48.14(5) no O3 Na1 Na1 1_455 2_646 131.86(5) no O2 Na1 Na1 . 2_646 131.43(5) no O2 Na1 Na1 3_666 2_646 48.57(5) no N1 Na1 Na1 3_665 2_646 52.18(6) no N1 Na1 Na1 1_556 2_646 127.82(6) no O3 Na1 Na1 3_766 2_656 131.86(5) no O3 Na1 Na1 1_455 2_656 48.14(5) no O2 Na1 Na1 . 2_656 48.57(5) no O2 Na1 Na1 3_666 2_656 131.43(5) no N1 Na1 Na1 3_665 2_656 127.82(6) no N1 Na1 Na1 1_556 2_656 52.18(6) no Na1 Na1 Na1 2_646 2_656 180 no N1 O1 H1 . . 103(4) no N2 O2 Na1 . . 124.74(16) no N2 O2 Na1 . 2_656 124.74(16) no Na1 O2 Na1 . 2_656 82.86(10) no N2 O3 Na1 . 2_756 122.41(16) no N2 O3 Na1 . 1_655 122.41(16) no Na1 O3 Na1 2_756 1_655 83.72(9) no C1 N1 O1 . . 111.0(4) no C1 N1 Na1 . 1_554 125.87(19) no O1 N1 Na1 . 1_554 106.6(2) no C1 N1 Na1 . 2_655 125.87(19) no O1 N1 Na1 . 2_655 106.6(2) no Na1 N1 Na1 1_554 2_655 75.65(12) no O2 N2 C2 . . 123.6(4) no O2 N2 O3 . . 116.4(3) no C2 N2 O3 . . 119.9(4) no N1 C1 C2 . . 125.5(4) no N1 C1 H1A . . 117.2 no C2 C1 H1A . . 117.2 no N2 C2 C1 . . 121.9(4) no N2 C2 H2 . . 119.1 no C1 C2 H2 . . 119.1 no 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 O1 N1 . 1.395(5) y N1 C1 . 1.299(6) y C1 C2 . 1.421(7) y Na1 O2 . 2.398(2) y Na1 O3 1_455 2.377(2) y C2 N2 . 1.319(6) y N2 O2 . 1.300(5) y N2 O3 . 1.329(5) y Na1 N1 1_556 2.587(3) y O1 H1 . 1.11(7) no O2 Na1 2_656 2.398(2) no O3 Na1 2_756 2.377(2) no O3 Na1 1_655 2.377(2) no N1 Na1 1_554 2.587(3) no N1 Na1 2_655 2.587(3) no C1 H1A . .9500 no C2 H2 . .9500 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 O1 H1 O3 1_554 1.11(7) 1.56(7) 2.630(5) 160(6) yes C1 H1A O1 1_455 .95 2.45 3.274(7) 146 yes C2 H2 O2 1_655 .95 2.55 3.364(6) 145 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O3 Na1 O2 N2 3_766 . -11.4(3) no O3 Na1 O2 N2 1_455 . 168.6(3) no N1 Na1 O2 N2 3_665 . -96.7(3) no N1 Na1 O2 N2 1_556 . 83.3(3) no Na1 Na1 O2 N2 2_646 . -52.3(3) no Na1 Na1 O2 N2 2_656 . 127.7(3) no O3 Na1 O2 Na1 3_766 2_656 -139.10(8) no O3 Na1 O2 Na1 1_455 2_656 40.90(8) no N1 Na1 O2 Na1 3_665 2_656 135.55(9) no N1 Na1 O2 Na1 1_556 2_656 -44.45(9) no Na1 O2 N2 C2 . . 126.37(18) no Na1 O2 N2 C2 2_656 . -126.37(18) no Na1 O2 N2 O3 . . -53.63(18) no Na1 O2 N2 O3 2_656 . 53.63(18) no Na1 O3 N2 O2 2_756 . -127.77(15) no Na1 O3 N2 O2 1_655 . 127.77(15) no Na1 O3 N2 C2 2_756 . 52.23(15) no Na1 O3 N2 C2 1_655 . -52.23(15) no O1 N1 C1 C2 . . .0 no Na1 N1 C1 C2 1_554 . 130.82(19) no Na1 N1 C1 C2 2_655 . -130.82(19) no O2 N2 C2 C1 . . .0 no O3 N2 C2 C1 . . 180 no N1 C1 C2 N2 . . 180 no