#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/60/2006048.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_2006048 loop_ _publ_author_name 'Belam, W.' 'Boughzala, H.' 'Jouini, T.' _publ_contact_author ; Prof. T. Jouini D\'epartement de Chimie Facult\'e des Sciences Campus Universitaire 1060 Tunis Tunisia ; _publ_section_title ; Na~4~Ce(As~2~O~7~)~2~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 397 _journal_page_last 399 _journal_paper_doi 10.1107/S0108270196007226 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'Na4 Ce (As2 O7)2' _chemical_formula_structural 'Na4 Ce (As2 O7)2' _chemical_formula_sum 'As4 Ce Na4 O14' _chemical_formula_weight 755.76 _chemical_name_systematic ; Cerium Sodium Diarsenate ; _space_group_IT_number 130 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4a 2ac' _symmetry_space_group_name_H-M 'P 4/n c c :2' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.825(3) _cell_length_b 10.825(3) _cell_length_c 10.184(6) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 22 _cell_measurement_theta_min 3 _cell_volume 1193.4(8) _computing_cell_refinement 'CAD4-Express (Duisenberg, 1992; Mac\'i\2sigma(I) _cod_data_source_file du1161.cif _cod_data_source_block bel4 _cod_depositor_comments ; The following automatic conversions were performed: '_geom_angle_publ_flag' value 'Y' changed to 'y' 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 The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'none' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_sg_symbol_H-M 'P 4/n c c' _cod_original_formula_sum 'As4 Ce1 Na4 O14' _cod_database_code 2006048 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' 'y+1/2, x+1/2, -z+1/2' '-y, -x, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z-1/2' '-y-1/2, -x-1/2, z-1/2' 'y, x, z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 As 0.0062 0.0007 0.00013 0.0063 0.00008 0.0054 Ce 0.0058 0.0000 0.00000 0.0059 0.00000 0.0049 Na 0.0195 -0.0108 -0.00376 0.0340 0.00556 0.0168 O1 0.0053 -0.00016 0.00142 0.0106 0.00863 0.0151 O2 0.0158 -0.0002 -0.00492 0.0112 -0.00078 0.0070 O3 0.0076 -0.00038 0.00406 0.0108 -0.00508 0.0066 O4 0.0076 -0.00167 0.00017 0.0076 -0.00017 0.0116 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_type_symbol As 1 0.02354(6) 0.35080(6) 0.32231(7) 0.0058(2) Uani d . As Ce 1 0.2500 0.2500 0.06918(8) 0.0054(3) Uani d S Ce Na 1 -0.1016(3) 0.1746(3) 0.1050(3) 0.0232(8) Uani d . Na O1 1 -0.1105(4) 0.3026(4) 0.3799(5) 0.0109(11) Uani d . O O2 1 0.1241(4) 0.3825(4) 0.4424(4) 0.0103(10) Uani d . O O3 1 0.0721(4) 0.2624(4) 0.1983(4) 0.0081(10) Uani d . O O4 1 -0.0010(5) 0.4990(5) 0.2500 0.0096(13) Uani d S O loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ce Ce -0.2486 2.6331 '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 O1 As O3 . 111.4(2) y O1 As O2 . 112.2(3) y O3 As O2 . 117.8(2) y O1 As O4 . 107.4(2) y O3 As O4 . 104.5(2) y O2 As O4 . 102.4(2) y As O4 As 7_455 116.0(4) y 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 As O1 . 1.650(5) y As O3 . 1.670(4) y As O2 . 1.673(5) y As O4 . 1.785(4) y Ce O3 2 2.336(4) y Ce O3 4 2.336(4) y Ce O3 . 2.336(4) y Ce O3 3 2.336(4) y Ce O2 14_655 2.362(4) y Ce O2 16 2.362(4) y Ce O2 15_665 2.362(4) y Ce O2 13_565 2.362(4) y Ce Na 2 3.910(3) n Ce Na 4 3.910(3) n Ce Na . 3.910(3) n Ce Na 3 3.910(3) n Na O1 8 2.289(6) y Na O1 13_565 2.308(5) y Na O3 . 2.311(5) y Na O1 7_455 2.551(6) y Na O4 3 2.651(7) y Na O2 13_565 3.015(6) y