#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/00/2200025.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_2200025 loop_ _publ_author_name 'Jordanovska, Vera' 'Naumov, Panc\2\s(I) _[local]_cod_data_source_file cf6008.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/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 ; _cod_database_code 2200025 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' '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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 .15370(10) .6481(3) .0628(2) .0338(5) Uani d . 1 . . O O2 .06600(10) .5873(3) .2176(2) .0332(5) Uani d . 1 . . O O3 .04820(10) .2157(3) .1781(2) .0280(5) Uani d . 1 . . O N1 .08880(10) 1.1050(4) -.0510(2) .0271(5) Uani d . 1 . . N C1 .1810(2) 1.0305(5) .0172(3) .0289(7) Uani d . 1 . . C C2 .2000(2) .8480(5) .1294(3) .0296(6) Uani d . 1 . . C C3 .0330(2) .4006(4) .2193(3) .0215(6) Uani d . 1 . . C H1 .1246 .6102 .1022 .051 Uiso calc R 1 . . H H1a .0539 .9873 -.0933 .041 Uiso calc R 1 . . H H1b .0792 1.2100 -.1187 .041 Uiso calc R 1 . . H H1c .0779 1.1625 .0180 .041 Uiso calc R 1 . . H H1d .2189 1.1587 .0642 .035 Uiso calc R 1 . . H H1e .1934 .9747 -.0589 .035 Uiso calc R 1 . . H H2a .2621 .8163 .1800 .036 Uiso calc R 1 . . H H2b .1839 .9000 .2019 .036 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 O1 .0410(10) .0290(10) .0380(10) -.0050(10) .0250(10) -.0020(10) O2 .0440(10) .0220(10) .0460(10) -.0060(10) .0310(10) -.0030(10) O3 .0320(10) .0230(10) .0330(10) .0000(10) .0190(10) -.0050(10) N1 .0350(10) .0210(10) .0290(10) .0010(10) .0180(10) .0000(10) C1 .032(2) .027(2) .035(2) -.0050(10) .0210(10) -.0020(10) C2 .0270(10) .033(2) .0270(10) .0000(10) .0120(10) .0000(10) C3 .0240(10) .0180(10) .0200(10) -.0010(10) .0090(10) .0000(10) 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 C2 . 1.412(3) yes O2 C3 . 1.250(3) yes O3 C3 . 1.248(3) yes N1 C1 . 1.481(3) yes C1 C2 . 1.501(4) yes C3 C3 2 1.559(5) yes O1 H1 . .820 no N1 H1a . .890 no N1 H1b . .890 no N1 H1c . .890 no C1 H1d . .970 no C1 H1e . .970 no C2 H2a . .970 no C2 H2b . .970 no 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' N N .0061 .0033 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 C1 C2 . 111.6(2) yes O1 C2 C1 . 111.3(2) yes O3 C3 O2 . 126.4(2) yes O3 C3 C3 2 117.4(2) yes O2 C3 C3 2 116.2(2) yes C2 O1 H1 . 109.5 no C1 N1 H1a . 109.5 no C1 N1 H1b . 109.5 no H1a N1 H1b . 109.5 no C1 N1 H1c . 109.5 no H1a N1 H1c . 109.5 no H1b N1 H1c . 109.5 no N1 C1 H1d . 109.3 no C2 C1 H1d . 109.3 no N1 C1 H1e . 109.3 no C2 C1 H1e . 109.3 no H1d C1 H1e . 108.0 no O1 C2 H2a . 109.4 no C1 C2 H2a . 109.4 no O1 C2 H2b . 109.4 no C1 C2 H2b . 109.4 no H2a C2 H2b . 108.0 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 O2 . .82 1.92 2.720(3) 167 yes N1 H1a O3 5_565 .89 1.97 2.835(3) 163 yes N1 H1b O2 6_575 .89 2.00 2.878(3) 171 yes N1 H1c O3 1_565 .89 1.98 2.857(3) 167 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 N1 C1 C2 O1 65.8(3) no _cod_database_fobs_code 2200025