#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2214424.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_2214424 loop_ _publ_author_name 'Li, Wei' 'Ye, Ning' _publ_section_title ; Na~2~[BeB~2~O~5~] ; _journal_coeditor_code WM2126 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i160 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac 'Na2 [Be B2 O5]' _chemical_formula_structural 'Na2 [Be B2 O5]' _chemical_formula_sum 'B2 Be Na2 O5' _chemical_formula_weight 156.61 _chemical_name_common 'Disodium beryllium Diborate' _chemical_name_systematic ; disodium beryllodiborate ; _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' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method 'WinGX routine CIF_UPDATE' _cell_angle_alpha 90 _cell_angle_beta 99.665(14) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.8117(5) _cell_length_b 8.1666(7) _cell_length_c 8.9830(8) _cell_measurement_reflns_used 616 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.484 _cell_measurement_theta_min 2.299 _cell_volume 420.30(7) _computing_cell_refinement CrystalClear _computing_data_collection 'CrystalClear (Rigaku, 2000)' _computing_data_reduction CrystalClear _computing_molecular_graphics 'DIAMOND (Brandenburg, 2004)' _computing_publication_material 'enCIFer (Allen et al., 2004)' _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 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Rigaku Mercury CCD' _diffrn_measurement_method CCD_Profile_fitting _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_radiation_source 'Sealed Tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0138 _diffrn_reflns_av_sigmaI/netI 0.0339 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1621 _diffrn_reflns_theta_full 27.49 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 4.35 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.392 _exptl_absorpt_correction_T_max 0.8839 _exptl_absorpt_correction_T_min 0.8662 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(CrystalClear; Rigaku, 2000)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.475 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 304 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.224 _refine_diff_density_min -0.183 _refine_ls_extinction_coef 0 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.165 _refine_ls_matrix_type full _refine_ls_number_parameters 48 _refine_ls_number_reflns 489 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.165 _refine_ls_R_factor_all 0.0246 _refine_ls_R_factor_gt 0.0220 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.2765P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0580 _refine_ls_wR_factor_ref 0.0593 _reflns_number_gt 450 _reflns_number_total 489 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file wm2126.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_database_code 2214424 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_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 Na Na -0.01389(8) 0.30641(6) 0.42612(6) 0.0142(2) Uani d . 1 O O1 -0.34432(14) 0.32884(10) 0.15850(10) 0.0113(2) Uani d . 1 O O2 0.16865(14) 0.58926(10) 0.37065(10) 0.0108(2) Uani d . 1 O O3 0 0.07376(14) 0.25 0.0140(3) Uani d S 1 B B -0.3344(2) 0.49318(16) 0.17748(15) 0.0087(3) Uani d . 1 Be Be -0.5 0.2100(2) 0.25 0.0087(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 Na 0.0145(3) 0.0145(3) 0.0150(3) -0.00079(18) 0.0065(2) -0.00110(18) O1 0.0127(4) 0.0078(4) 0.0154(4) -0.0005(3) 0.0082(3) -0.0002(3) O2 0.0109(4) 0.0099(4) 0.0124(4) 0.0028(3) 0.0046(3) 0.0008(3) O3 0.0135(6) 0.0073(6) 0.0243(7) 0 0.0120(5) 0 B 0.0074(6) 0.0097(6) 0.0087(6) 0.0003(4) 0.0008(5) 0.0010(5) Be 0.0090(9) 0.0064(9) 0.0115(10) 0 0.0043(8) 0 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' Be Be 0.0005 0.0002 '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' 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 O2 Na O1 5_566 2 135.07(4) ? O2 Na O1 5_566 8_556 69.25(3) ? O1 Na O1 2 8_556 93.45(3) ? O2 Na O3 5_566 . 146.94(3) ? O1 Na O3 2 . 74.16(3) ? O1 Na O3 8_556 . 98.53(3) ? O2 Na O2 5_566 3_445 92.62(3) ? O1 Na O2 2 3_445 130.21(3) ? O1 Na O2 8_556 3_445 91.58(3) ? O3 Na O2 . 3_445 56.11(2) ? O2 Na O2 5_566 . 92.78(3) ? O1 Na O2 2 . 57.28(3) ? O1 Na O2 8_556 . 116.52(3) ? O3 Na O2 . . 119.69(3) ? O2 Na O2 3_445 . 151.43(4) ? O2 Na O1 5_566 . 110.32(3) ? O1 Na O1 2 . 103.51(3) ? O1 Na O1 8_556 . 152.30(3) ? O3 Na O1 . . 66.22(2) ? O2 Na O1 3_445 . 60.74(3) ? O2 Na O1 . . 91.15(3) ? B O1 Be . . 122.68(10) ? B O1 Na . 2 95.57(7) ? Be O1 Na . 2 135.44(7) ? B O1 Na . 8_455 124.34(7) ? Be O1 Na . 8_455 89.03(5) ? Na O1 Na 2 8_455 86.55(3) ? B O1 Na . . 87.04(7) ? Be O1 Na . . 83.58(4) ? Na O1 Na 2 . 75.89(3) ? Na O1 Na 8_455 . 145.70(4) ? B O2 Be 2 3 120.32(8) ? B O2 Na 2 5_566 147.49(8) ? Be O2 Na 3 5_566 91.79(4) ? B O2 Na 2 3 86.32(7) ? Be O2 Na 3 3 92.48(6) ? Na O2 Na 5_566 3 87.38(3) ? B O2 Na 2 . 83.32(7) ? Be O2 Na 3 . 115.71(6) ? Na O2 Na 5_566 . 87.22(3) ? Na O2 Na 3 . 151.43(4) ? B O3 B 4_445 3_545 124.46(14) ? B O3 Na 4_445 . 88.00(6) ? B O3 Na 3_545 . 138.43(6) ? B O3 Na 4_445 2 138.43(6) ? B O3 Na 3_545 2 88.00(6) ? Na O3 Na . 2 80.12(4) ? O1 B O2 . 2 123.15(11) yes O1 B O3 . 3_455 120.16(11) yes O2 B O3 2 3_455 116.70(11) yes O1 Be O1 . 2_455 107.35(12) yes O1 Be O2 . 4_445 109.86(4) yes O1 Be O2 2_455 4_445 111.37(4) ? O1 Be O2 . 3_445 111.37(4) yes O1 Be O2 2_455 3_445 109.86(4) ? O2 Be O2 4_445 3_445 107.07(12) yes 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 O2 5_566 2.3279(10) yes Na O1 2 2.3402(9) yes Na O1 8_556 2.4203(10) yes Na O3 . 2.4824(10) yes Na O2 3_445 2.5473(9) yes Na O2 . 2.6243(9) yes Na B 4_445 2.8128(14) ? Na B 2 2.8145(14) ? Na O1 . 2.8197(10) yes Na Be 7_456 2.9000(6) ? Na B . 3.0639(13) ? Na Be . 3.0991(7) ? O1 Be . 1.6391(14) ? O1 Na 2 2.3402(9) ? O1 Na 8_455 2.4203(10) ? O2 B 2 1.3675(15) ? O2 Be 3 1.6584(14) ? O2 Na 5_566 2.3279(10) ? O2 Na 3 2.5473(9) ? O3 B 4_445 1.4123(14) ? O3 B 3_545 1.4123(14) ? O3 Na 2 2.4824(10) ? B O1 . 1.3529(15) yes B O2 2 1.3675(15) yes B O3 3_455 1.4123(14) yes B Na 4_455 2.8128(14) ? B Na 2 2.8145(14) ? Be O1 2_455 1.6391(14) yes Be O2 4_445 1.6584(14) yes Be O2 3_445 1.6584(14) ? Be Na 7_456 2.9000(6) ? Be Na 8_455 2.9000(6) ? Be Na 2_455 3.0991(7) ?