#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2211649.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_2211649 _space_group_IT_number 167 _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _[local]_cod_cif_authors_sg_H-M 'R -3 c' loop_ _publ_author_name 'Yang Zhang' 'Ning Ye' 'Douglas A. Keszler' _publ_section_title ; Na~3~Sc~2~(BO~3~)~3~ ; _journal_coeditor_code WM2044 _journal_issue 12 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first i266 _journal_page_last i268 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac 'Na3 Sc2 (B O3)3' _chemical_formula_structural 'Na3 Sc2 (B O3)3' _chemical_formula_sum 'B3 Na3 O9 Sc2' _chemical_formula_weight 335.32 _chemical_name_common 'sodium scandium orthoborate' _symmetry_cell_setting hexagonal _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 8.6128(6) _cell_length_b 8.6128(6) _cell_length_c 19.897(2) _cell_measurement_reflns_used 1053 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 2.92 _cell_volume 1278.24(18) _computing_cell_refinement CrystalClear _computing_data_collection 'CrystalClear (Rigaku, 2000)' _computing_data_reduction CrystalClear _computing_molecular_graphics ; Balls and Sticks (Kang & Ozawa, 2002) and DIAMOND (Brandenburg, 2004) ; _computing_publication_material 'enCIFer (Allen et al., 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293.1500 _diffrn_detector_area_resol_mean 14.6306 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Rigaku Mercury CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0204 _diffrn_reflns_av_sigmaI/netI 0.0198 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 2758 _diffrn_reflns_theta_full 27.47 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_min 4.73 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.774 _exptl_absorpt_correction_T_max 0.850 _exptl_absorpt_correction_T_min 0.723 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(CrystalClear; Rigaku, 2000)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.614 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 972 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.297 _refine_diff_density_min -0.476 _refine_ls_extinction_coef 0.0145(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.403 _refine_ls_matrix_type full _refine_ls_number_parameters 29 _refine_ls_number_reflns 329 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.403 _refine_ls_R_factor_gt 0.0189 _refine_ls_shift/su_max 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+2.8185P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0553 _reflns_number_gt 326 _reflns_number_total 329 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file wm2044.cif loop_ _chemical_name_systematic ; Trisodium discandium trisorthoborate ; loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' 'y, x, -z+1/2' '-x+y, -x, z' '-x, -x+y, -z+1/2' 'x-y, -y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' '-x+y+2/3, -x+1/3, z+1/3' '-x+2/3, -x+y+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' '-x+y+1/3, -x+2/3, z+2/3' '-x+1/3, -x+y+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' '-y, -x, z-1/2' 'x-y, x, -z' 'x, x-y, z-1/2' '-x+y, y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' 'x-y+2/3, x+1/3, -z+1/3' 'x+2/3, x-y+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' 'x-y+1/3, x+2/3, -z+2/3' 'x+1/3, x-y+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B B 0.0013 0.0007 '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' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_type_symbol _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 Sc Sc 0.6667 0.3333 0.00543(2) 0.0053(2) Uani d S 1 Na Na 1.00211(11) 0.3333 0.0833 0.0220(3) Uani d S 1 O O1 0.69320(16) 0.55068(16) -0.04304(6) 0.0178(3) Uani d . 1 O O2 0.6667 0.15509(17) 0.0833 0.0102(4) Uani d S 1 B B 0.6667 -0.0054(3) 0.0833 0.0072(4) Uani d S 1 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 Sc 0.0057(2) 0.0057(2) 0.0045(3) 0.00284(12) 0 0 Na 0.0132(4) 0.0231(5) 0.0330(6) 0.0115(3) 0.0030(2) 0.0059(4) O1 0.0161(6) 0.0189(6) 0.0221(7) 0.0115(5) 0.0060(4) 0.0128(5) O2 0.0157(8) 0.0091(5) 0.0081(7) 0.0078(4) -0.0009(5) -0.0004(3) B 0.0069(10) 0.0076(8) 0.0069(9) 0.0034(5) 0.0003(7) 0.0001(4) 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 Sc O1 4_665 2.0146(11) ? Sc O1 2_655 2.0146(11) ? Sc O1 . 2.0146(11) y Sc O2 15_544 2.1816(11) ? Sc O2 2_655 2.1816(11) ? Sc O2 . 2.1816(11) y Sc Sc 15_544 3.1001(9) ? Sc Na . 3.2787(9) ? Sc Na 4_665 3.2787(9) ? Sc Na 2_655 3.2787(9) ? Sc Na 22_545 3.3630(5) ? Sc Na 19_765 3.3630(5) ? Na O1 19_765 2.4302(14) yes Na O1 36_645 2.4302(14) ? Na O2 . 2.5037(8) y Na O2 2_655 2.5037(8) ? Na O1 15_544 2.7643(13) ? Na O1 4_665 2.7644(13) y Na B 15_644 2.807(2) ? Na O1 33_655 2.8220(12) ? Na O1 22_655 2.8220(12) y Na B . 2.9032(12) ? Na B 2_655 2.9032(12) ? Na Sc 15_544 3.2786(9) ? B O2 . 1.382(3) y O2 Sc 15_544 2.1816(11) ? O2 Na 4_665 2.5037(8) ? O1 B 27_565 1.3624(15) ? O1 Na 19_765 2.4302(14) ? O1 Na 2_655 2.7644(13) ? O1 Na 20_565 2.8220(12) ? B O1 20 1.3624(15) y B O1 33_655 1.3624(15) ? B Na 2_645 2.807(2) ? B Na 4_665 2.9032(12) ? 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 Sc O1 4_665 2_655 98.99(5) ? O1 Sc O1 4_665 . 98.99(5) ? O1 Sc O1 2_655 . 98.99(5) ? O1 Sc O2 4_665 15_544 162.57(5) ? O1 Sc O2 2_655 15_544 88.47(4) ? O1 Sc O2 . 15_544 95.34(4) ? O1 Sc O2 4_665 2_655 95.34(4) ? O1 Sc O2 2_655 2_655 162.57(5) ? O1 Sc O2 . 2_655 88.47(4) ? O2 Sc O2 15_544 2_655 75.09(5) ? O1 Sc O2 4_665 . 88.47(4) ? O1 Sc O2 2_655 . 95.34(4) ? O1 Sc O2 . . 162.57(5) ? O2 Sc O2 15_544 . 75.09(4) ? O2 Sc O2 2_655 . 75.09(4) ? O1 Na O1 19_765 36_645 58.07(5) ? O1 Na O2 19_765 . 158.42(3) ? O1 Na O2 36_645 . 123.49(4) ? O1 Na O2 19_765 2_655 123.49(4) ? O1 Na O2 36_645 2_655 158.42(3) ? O2 Na O2 . 2_655 64.15(7) ? O1 Na O1 19_765 15_544 129.23(4) ? O1 Na O1 36_645 15_544 94.78(3) ? O2 Na O1 . 15_544 72.01(3) ? O2 Na O1 2_655 15_544 67.37(3) ? O1 Na O1 19_765 4_665 94.78(3) ? O1 Na O1 36_645 4_665 129.23(4) ? O2 Na O1 . 4_665 67.37(3) ? O2 Na O1 2_655 4_665 72.01(3) ? O1 Na O1 15_544 4_665 131.68(6) ? O1 Na O1 19_765 33_655 122.53(3) ? O1 Na O1 36_645 33_655 70.92(5) ? O2 Na O1 . 33_655 52.61(4) ? O2 Na O1 2_655 33_655 113.76(5) ? O1 Na O1 15_544 33_655 76.13(4) ? O1 Na O1 4_665 33_655 98.10(3) ? O1 Na O1 19_765 22_655 70.92(5) ? O1 Na O1 36_645 22_655 122.54(3) ? O2 Na O1 . 22_655 113.76(5) ? O2 Na O1 2_655 22_655 52.60(4) ? O1 Na O1 15_544 22_655 98.10(3) ? O1 Na O1 4_665 22_655 76.13(4) ? B Na O1 15_644 22_655 96.93(3) ? O1 Na O1 33_655 22_655 166.14(6) ? B O2 Sc . 15_544 134.72(3) ? B O2 Sc . . 134.72(3) ? Sc O2 Sc 15_544 . 90.55(6) ? B O2 Na . . 92.07(3) ? Sc O2 Na 15_544 . 88.54(3) ? Sc O2 Na . . 88.54(3) ? B O2 Na . 4_665 92.07(3) ? Sc O2 Na 15_544 4_665 88.54(3) ? Sc O2 Na . 4_665 88.54(3) ? Na O2 Na . 4_665 175.85(7) ? B O1 Sc 27_565 . 165.57(10) ? B O1 Na 27_565 19_765 91.00(10) ? Sc O1 Na . 19_765 97.90(4) ? B O1 Na 27_565 2_655 101.50(7) ? Sc O1 Na . 2_655 85.10(5) ? Na O1 Na 19_765 2_655 114.82(5) ? B O1 Na 27_565 20_565 79.58(8) ? Sc O1 Na . 20_565 86.41(4) ? Na O1 Na 19_765 20_565 141.28(5) ? Na O1 Na 2_655 20_565 103.87(4) ? O1 B O1 20 33_655 119.94(19) y O1 B O2 20 . 120.03(9) y O1 B O2 33_655 . 120.03(9) ? _cod_database_code 2211649