#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104500.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_2104500 loop_ _publ_author_name 'Marsh, Richard E.' _publ_section_title ; Space groups P1 and Cc: how are they doing? ; _journal_coeditor_code BK5088 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 782 _journal_page_last 783 _journal_volume 65 _journal_year 2009 _chemical_formula_moiety 'C12 H12 O15 Tb, Na3, 8(H2 O)' _chemical_formula_sum 'C12 H28 Na3 O23 Tb' _chemical_formula_weight 768.23 _chemical_name_systematic ; Tri-sodium tris(oxydiacetato)-terbium(iii) octahydrate ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 105.513(15) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.751(3) _cell_length_b 9.8030(14) _cell_length_c 18.189(4) _cell_measurement_temperature 295(2) _cell_volume 2706.2(9) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.886 _exptl_crystal_description block _exptl_crystal_F_000 1528 _[local]_cod_data_source_file bk5088.cif _[local]_cod_data_source_block ECATIM _[local]_cod_cif_authors_sg_H-M C2/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 ; _cod_database_code 2104500 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, 1/2-z' '-x, -y, -z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '1/2-x, 1/2+y, 1/2-z' '1/2-x, 1/2-y, -z' 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb1 Tb 0.0 0.35932 0.25 1 O1 O -0.1422 0.2936 0.1772 1 O2 O -0.1252 0.4944 0.2705 1 O3 O 0.0359 0.5318 0.3454 1 O4 O -0.2800 0.3428 0.1158 1 O5 O 0.0092 0.7237 0.4004 1 O6 O 0.0377 0.2518 0.1466 1 O7 O 0.0 0.1058 0.25 1 O8 O 0.0528 0.0760 0.0750 1 O9 O -0.3855 0.8656 0.4890 1 O10 O -0.3466 0.5890 0.4310 1 O11 O 0.1303 0.3642 0.0468 1 O12 O 0.3152 0.3258 0.1228 1 C1 C -0.2121 0.3630 0.1661 1 C2 C -0.2102 0.4834 0.2197 1 H1 H -0.2535 0.4698 0.2482 1 H2 H -0.2248 0.5668 0.1904 1 C3 C -0.1098 0.6184 0.3116 1 H3 H -0.1466 0.6232 0.3462 1 H4 H -0.1242 0.6940 0.2768 1 C4 C -0.0136 0.6258 0.3562 1 C5 C 0.0415 0.1248 0.1330 1 C6 C 0.0290 0.0288 0.1957 1 H5 H -0.0142 -0.0405 0.1738 1 H6 H 0.0842 -0.0161 0.2200 1 Na1 Na -0.4260 0.3587 0.0326 1 Na2 Na -0.25 0.75 0.5 1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Tb1 O2 63.81 . . . yes O1 Tb1 O3 127.31 . . . yes O1 Tb1 O6 80.51 . . . yes O1 Tb1 O7 74.20 . . . yes O1 Tb1 O1 148.40 . . 2_555 yes O1 Tb1 O2 137.02 . . 2_555 yes O1 Tb1 O3 77.33 . . 2_555 yes O1 Tb1 O6 85.54 . . 2_555 yes O2 Tb1 O3 63.60 . . . yes O2 Tb1 O6 137.28 . . . yes O2 Tb1 O7 122.20 . . . yes O1 Tb1 O2 137.02 2_555 . . yes O2 Tb1 O2 115.60 . . 2_555 yes O2 Tb1 O3 71.79 . . 2_555 yes O2 Tb1 O6 74.94 . . 2_555 yes O3 Tb1 O6 146.59 . . . yes O3 Tb1 O7 135.27 . . . yes O1 Tb1 O3 77.33 2_555 . . yes O2 Tb1 O3 71.79 2_555 . . yes O3 Tb1 O3 89.46 . . 2_555 yes O3 Tb1 O6 78.35 . . 2_555 yes O6 Tb1 O7 63.55 . . . yes O1 Tb1 O6 85.54 2_555 . . yes O2 Tb1 O6 74.94 2_555 . . yes O3 Tb1 O6 78.35 2_555 . . yes O6 Tb1 O6 127.09 . . 2_555 yes O1 Tb1 O7 74.20 2_555 . . yes O2 Tb1 O7 122.20 2_555 . . yes O3 Tb1 O7 135.27 2_555 . . yes O6 Tb1 O7 63.55 2_555 . . yes O1 Tb1 O2 63.81 2_555 . 2_555 yes O1 Tb1 O3 127.31 2_555 . 2_555 yes O1 Tb1 O6 80.51 2_555 . 2_555 yes O2 Tb1 O3 63.60 2_555 . 2_555 yes O2 Tb1 O6 137.28 2_555 . 2_555 yes O3 Tb1 O6 146.59 2_555 . 2_555 yes O4 Na1 O9 81.88 . . 4_564 yes O4 Na1 O10 84.07 . . 4_564 yes O4 Na1 O8 92.80 . . 5_455 yes O4 Na1 O5 101.81 . . 6_445 yes O4 Na1 O8 161.89 . . 7_455 yes O9 Na1 O10 74.21 4_564 . 4_564 yes O8 Na1 O9 173.40 5_455 . 4_564 yes O5 Na1 O9 84.03 6_445 . 4_564 yes O8 Na1 O9 101.45 7_455 . 4_564 yes O8 Na1 O10 101.47 5_455 . 4_564 yes O5 Na1 O10 156.49 6_445 . 4_564 yes O8 Na1 O10 79.82 7_455 . 4_564 yes O5 Na1 O8 100.96 6_445 . 5_455 yes O8 Na1 O8 82.42 5_455 . 7_455 yes O5 Na1 O8 96.25 6_445 . 7_455 yes O9 Na2 O10 80.46 . . . yes O4 Na2 O9 82.78 4_565 . . yes O4 Na2 O9 97.22 6_455 . . yes O9 Na2 O9 180.00 . . 7_466 yes O9 Na2 O10 99.54 . . 7_466 yes O4 Na2 O10 87.88 4_565 . . yes O4 Na2 O10 92.12 6_455 . . yes O9 Na2 O10 99.54 7_466 . . yes O10 Na2 O10 180.00 . . 7_466 yes O4 Na2 O4 180.00 4_565 . 6_455 yes O4 Na2 O9 97.22 4_565 . 7_466 yes O4 Na2 O10 92.12 4_565 . 7_466 yes O4 Na2 O9 82.78 6_455 . 7_466 yes O4 Na2 O10 87.88 6_455 . 7_466 yes O9 Na2 O10 80.46 7_466 . 7_466 yes Tb1 O1 C1 126.63 . . . yes Tb1 O2 C2 120.83 . . . yes Tb1 O2 C3 120.45 . . . yes C2 O2 C3 114.21 . . . yes Tb1 O3 C4 126.79 . . . yes Na1 O4 C1 163.98 . . . yes Na1 O4 Na2 81.64 . . 4_564 yes Na2 O4 C1 111.81 4_564 . . yes Na1 O5 C4 130.51 6_455 . . yes Tb1 O6 C5 128.65 . . . yes Tb1 O7 C6 122.30 . . . yes Tb1 O7 C6 122.30 . . 2_555 yes C6 O7 C6 115.40 . . 2_555 yes Na1 O8 C5 135.91 5_545 . . yes Na1 O8 C5 108.06 7_455 . . yes Na1 O8 Na1 97.58 5_545 . 7_455 yes Na1 O9 Na2 81.50 4_565 . . yes Na1 O10 Na2 81.28 4_565 . . yes O1 C1 O4 125.62 . . . yes O1 C1 C2 116.55 . . . yes O4 C1 C2 117.83 . . . yes O2 C2 C1 109.27 . . . yes O2 C3 C4 109.24 . . . yes O3 C4 O5 125.74 . . . yes O3 C4 C3 117.02 . . . yes O5 C4 C3 117.24 . . . yes O6 C5 O8 125.40 . . . yes O6 C5 C6 115.72 . . . yes O8 C5 C6 118.88 . . . yes O7 C6 C5 108.81 . . . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Tb1 O1 2.3661 . . yes Tb1 O2 2.4849 . . yes Tb1 O3 2.3801 . . yes Tb1 O6 2.3660 . . yes Tb1 O7 2.4853(5) . . yes Tb1 O1 2.3661 . 2_555 yes Tb1 O2 2.4849 . 2_555 yes Tb1 O3 2.3801 . 2_555 yes Tb1 O6 2.3660 . 2_555 yes Na1 O4 2.3961 . . yes Na1 O9 2.4782 . 4_564 yes Na1 O10 2.5453 . 4_564 yes Na1 O8 2.3199 . 5_455 yes Na1 O5 2.4100 . 6_445 yes Na1 O8 2.4775 . 7_455 yes Na2 O9 2.3772 . . yes Na2 O10 2.3151 . . yes Na2 O4 2.4535 . 4_565 yes Na2 O4 2.4535 . 6_455 yes Na2 O9 2.3772 . 7_466 yes Na2 O10 2.3151 . 7_466 yes O1 C1 1.2637 . . yes O2 C2 1.4129 . . yes O2 C3 1.4136 . . yes O3 C4 1.2560 . . yes O4 C1 1.2234 . . yes O5 C4 1.2417 . . yes O6 C5 1.2738 . . yes O7 C6 1.4125 . . yes O7 C6 1.4125 . 2_555 yes O8 C5 1.2141 . . yes C1 C2 1.5261 . . no C3 C4 1.5172 . . no C5 C6 1.5314 . . no C2 H1 0.9700 . . no C2 H2 0.9700 . . no C3 H3 0.9600 . . no C3 H4 0.9600 . . no C6 H5 0.9700 . . no C6 H6 0.9700 . . no