#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2104020.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_2104020 loop_ _publ_author_name 'Zavalij, Peter Y.' 'Yang, Shoufeng' 'Whittingham, M. Stanley' _publ_section_title ; Structures of potassium, sodium and lithium bis(oxalato)borate salts from powder diffraction data ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 753 _journal_page_last 759 _journal_volume 59 _journal_year 2003 _chemical_formula_moiety 'C4 B Na O8' _chemical_formula_structural 'Na B (C2 O4)2' _chemical_formula_sum 'C4 B Na O8' _chemical_formula_weight 209.85 _chemical_name_common 'Sodium bis(oxalato)borate' _chemical_name_systematic 'Sodium bis(oxalato)borate' _space_group_IT_number 63 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _audit_creation_method 'from EXP file using GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 8.12756(8) _cell_length_b 10.3399(2) _cell_length_c 7.82108(10) _cell_measurement_temperature 295 _cell_volume 657.27(2) _computing_data_collection 'DMSNT (1999)' _computing_molecular_graphics 'ATOMS (Dowty, 1999)' _computing_publication_material 'EXPGUI (Toby, 2001)' _computing_structure_refinement 'GSAS (Larson & Von Dreele, 2000)' _computing_structure_solution ' Initial model taken from KBOB' _diffrn_ambient_temperature 295 _diffrn_measurement_device_type 'Scintag XDS2000 powder diffractometer' _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 138 _diffrn_reflns_theta_max 40.5 _diffrn_reflns_theta_min 5 _exptl_absorpt_coefficient_mu ??? _exptl_absorpt_correction_T_max 0.95690 _exptl_absorpt_correction_T_min 0.68370 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 3 - Surface roughness abs. correction (Suortti) Terms = 0.55743 0.23535 ; _exptl_crystal_density_diffrn 2.121 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 416 _refine_ls_goodness_of_fit_all 3.26 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_constraints 8 _refine_ls_number_parameters 48 _refine_ls_number_restraints 8 _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.01 _refine_ls_structure_factor_coef Y~obs~ _refine_ls_weighting_details w=1/Yobs(i) _reflns_number_total 138 _[local]_cod_data_source_file ta5002.cif _[local]_cod_data_source_block NABOB _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_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 (19 times). '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_angle_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (37 times). '_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 (11 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2104020 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,+z 3 +x,-y,+z+1/2 4 -x,-y,+z+1/2 -1 -x,-y,-z -2 +x,-y,-z -3 -x,+y,-z-1/2 -4 +x,+y,-z-1/2 101 +x+1/2,+y+1/2,+z 102 -x+1/2,+y+1/2,+z 103 +x+1/2,-y+1/2,+z+1/2 104 -x+1/2,-y+1/2,+z+1/2 -101 -x+1/2,-y+1/2,-z -102 +x+1/2,-y+1/2,-z -103 -x+1/2,+y+1/2,-z-1/2 -104 +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_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol Na 0.0 0.9318(3) 0.75 0.0461(9) Uiso 1.0 NA B1 0.0 0.4273(6) 0.75 0.025(3) Uiso 1.0 B C1 0.0 0.2220(3) 0.6516(3) 0.0202(16) Uiso 1.0 C O1 0.0 0.1269(2) 0.5642(3) 0.0272(11) Uiso 1.0 O O2 0.0 0.3440(2) 0.5993(3) 0.0204(10) Uiso 1.0 O C2 0.0949(3) 0.6388(3) 0.75 0.0259(18) Uiso 1.0 C O3 0.1440(3) 0.5173(2) 0.75 0.0247(11) Uiso 1.0 O O4 0.1756(3) 0.7345(2) 0.75 0.0291(10) Uiso 1.0 O loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source NA 0.129 0.124 International_Tables_Vol_C B 0.008 0.004 International_Tables_Vol_C C 0.017 0.009 International_Tables_Vol_C O 0.047 0.032 International_Tables_Vol_C loop_ _diffrn_radiation_type _diffrn_radiation_wavelength CuK\a~1~ 1.540562 CuK\a~2~ 1.544390 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 O1 Na O1 1_565 3_565 139.63(12) n O1 Na O1 1_565 -1_566 68.11(9) n O1 Na O1 1_565 -3_567 71.52(14) y O1 Na O3 1_565 101_455 76.28(6) n O1 Na O3 1_565 102_555 76.28(6) n O1 Na O4 1_565 1_555 131.68(5) n O1 Na O4 1_565 2_555 131.68(5) n O1 Na O1 3_565 -1_566 152.26(16) n O1 Na O1 3_565 -3_567 68.11(9) n O1 Na O3 3_565 101_455 94.017(19) n O1 Na O3 3_565 102_555 94.017(19) n O1 Na O4 3_565 1_555 78.67(7) n O1 Na O4 3_565 2_555 78.67(7) n O1 Na O1 -1_566 -3_567 139.63(12) n O1 Na O3 -1_566 101_455 94.017(19) n O1 Na O3 -1_566 102_555 94.017(19) n O1 Na O4 -1_566 1_555 78.67(7) n O1 Na O4 -1_566 2_555 78.67(7) n O1 Na O3 -3_567 101_455 76.28(6) n O1 Na O3 -3_567 102_555 76.28(6) n O1 Na O4 -3_567 1_555 131.68(5) n O1 Na O4 -3_567 2_555 131.68(5) n O3 Na O3 101_455 102_555 146.02(13) n O3 Na O4 101_455 1_555 141.96(11) n O3 Na O4 101_455 2_555 72.02(7) n O3 Na O4 102_555 1_555 72.02(7) n O3 Na O4 102_555 2_555 141.96(11) n O4 Na O4 1_555 2_555 69.94(13) y O2 B1 O2 1_555 -3_557 107.7(4) y O2 B1 O3 1_555 1_555 111.54(7) y O2 B1 O3 1_555 2_555 111.54(7) n O2 B1 O3 -3_557 1_555 111.54(7) n O2 B1 O3 -3_557 2_555 111.54(7) n O3 B1 O3 1_555 2_555 103.0(4) y C1 C1 O1 -3_557 1_555 124.80(18) y C1 C1 O2 -3_557 1_555 108.00(16) y O1 C1 O2 1_555 1_555 127.2(3) y Na O1 Na 1_545 3_564 111.89(9) n Na O1 C1 1_545 1_555 109.4(2) n Na O1 C1 3_564 1_555 138.7(2) n B1 O2 C1 1_555 1_555 108.2(3) n C2 C2 O3 2_555 1_555 107.63(14) y C2 C2 O4 2_555 1_555 123.56(17) y O3 C2 O4 1_555 1_555 128.8(3) y Na O3 B1 101_545 1_555 124.5(2) n Na O3 C2 101_545 1_555 124.62(17) n B1 O3 C2 1_555 1_555 110.9(3) n Na O4 C2 1_555 1_555 111.5(2) n 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 Na Na 3_574 4.1572(19) y Na Na 3_575 4.1572(19) n Na O1 1_565 2.486(3) y Na O1 3_565 2.532(3) y Na O1 -1_566 2.532(3) y Na O1 -3_567 2.486(3) y Na O3 101_455 3.025(2) y Na O3 102_555 3.025(2) y Na O4 1_555 2.490(3) y Na O4 2_555 2.490(3) y B1 O2 1_555 1.460(4) y B1 O2 -3_557 1.460(4) y B1 O3 1_555 1.495(4) y B1 O3 2_555 1.495(4) y C1 C1 -3_557 1.539(5) y C1 O1 1_555 1.198(4) y C1 O2 1_555 1.326(4) y C2 C2 2_555 1.542(5) y C2 O3 1_555 1.319(4) y C2 O4 1_555 1.187(4) y