data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Weller, Mark' _publ_contact_author_email MTW@SOTON.AC.UK _publ_section_title ; Structure of the Be(OH)42- anion ; _publ_author_name M.Weller # Attachment '- cif.doc' data_2009btl0118i41acd _database_code_depnum_ccdc_archive 'CCDC 784604' #TrackingRef '- cif.doc' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Strontium Tetrahydroxyberyllate' _chemical_melting_point None _chemical_formula_moiety '4O, 4H, Sr, Be' _chemical_formula_sum 'Be H4 O4 Sr' _chemical_formula_weight 164.66 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Be Be 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M I4(1)/acd loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+1/4, x+3/4, z+1/4' 'y+1/4, -x+1/4, z+3/4' '-x+1/2, y, -z' 'x, -y, -z+1/2' 'y+1/4, x+3/4, -z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+3/4, x+5/4, z+3/4' 'y+3/4, -x+3/4, z+5/4' '-x+1, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1' 'y+3/4, x+5/4, -z+5/4' '-y+3/4, -x+3/4, -z+3/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, x-1/4, -z-3/4' 'x-1/2, -y, z' '-x, y, z-1/2' '-y-1/4, -x-3/4, z-3/4' 'y-1/4, x-1/4, z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, x+1/4, -z-1/4' 'x, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' '-y+1/4, -x-1/4, z-1/4' 'y+1/4, x+1/4, z+1/4' _cell_length_a 9.5536(4) _cell_length_b 9.5536(4) _cell_length_c 17.1539(18) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1565.66(19) _cell_formula_units_Z 16 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Plate _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.803 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1440 _exptl_absorpt_coefficient_mu 13.661 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.0838 _exptl_absorpt_correction_T_max 0.2684 _exptl_absorpt_process_details SORTAV _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa CCD' _diffrn_measurement_method None _diffrn_detector_area_resol_mean None _diffrn_standards_number None _diffrn_standards_interval_count None _diffrn_standards_interval_time None _diffrn_standards_decay_% None _diffrn_reflns_number 8455 _diffrn_reflns_av_R_equivalents 0.0438 _diffrn_reflns_av_sigmaI/netI 0.0198 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.84 _diffrn_reflns_theta_max 27.80 _reflns_number_total 464 _reflns_number_gt 308 _reflns_threshold_expression >2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+10.1491P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 464 _refine_ls_number_parameters 37 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0514 _refine_ls_R_factor_gt 0.0314 _refine_ls_wR_factor_ref 0.1059 _refine_ls_wR_factor_gt 0.0865 _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_restrained_S_all 1.102 _refine_ls_shift/su_max 0.035 _refine_ls_shift/su_mean 0.012 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 0.5000 0.2500 0.1250 0.0165(3) Uani 1 4 d S . . O1 O 0.6060(3) 0.3731(3) -0.00439(17) 0.0203(7) Uani 1 1 d D . . O4 O 0.2539(3) 0.3148(3) 0.07878(17) 0.0221(7) Uani 1 1 d D . . Be Be 0.2500 0.2171(8) 0.0000 0.0163(14) Uani 1 2 d S . . H1 H 0.612(6) 0.449(3) 0.015(3) 0.035(16) Uiso 1 1 d D . . H2 H 0.260(6) 0.397(3) 0.069(3) 0.048(19) Uiso 1 1 d D . . Sr2 Sr 0.0000 0.2500 0.1250 0.0145(3) Uani 1 4 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sr1 0.0181(4) 0.0181(4) 0.0133(5) 0.000 0.000 0.000 O1 0.0200(15) 0.0185(15) 0.0224(15) -0.0064(13) -0.0030(13) 0.0016(14) O4 0.0199(14) 0.0232(18) 0.0233(13) -0.0055(14) -0.0009(13) -0.0002(15) Be 0.020(4) 0.014(4) 0.014(3) 0.000 0.002(3) 0.000 Sr2 0.0159(4) 0.0159(4) 0.0116(5) 0.000 0.000 0.0015(3) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sr1 O4 2.557(3) 27_565 ? Sr1 O4 2.557(3) . ? Sr1 O4 2.557(3) 20_656 ? Sr1 O4 2.557(3) 10_554 ? Sr1 O1 2.708(3) 10_554 ? Sr1 O1 2.708(3) 20_656 ? Sr1 O1 2.708(3) 27_565 ? Sr1 O1 2.708(3) . ? Sr1 Be 3.2250(8) 27_565 ? Sr1 Be 3.2250(8) . ? Sr1 Be 3.2250(8) 10_554 ? Sr1 Be 3.2250(8) 20_656 ? O1 Be 1.625(5) 10_554 ? O1 Sr2 2.586(3) 11_544 ? O4 Be 1.642(5) . ? O4 Sr2 2.626(3) . ? Be O1 1.625(5) 14_454 ? Be O1 1.625(5) 10_554 ? Be O4 1.642(5) 5 ? Be Sr1 3.2250(8) 5 ? Be Sr2 3.2250(8) 11_544 ? Be Sr2 3.2250(8) . ? Sr2 O1 2.586(3) 3_545 ? Sr2 O1 2.586(3) 12_454 ? Sr2 O1 2.586(3) 5 ? Sr2 O1 2.586(3) 14_454 ? Sr2 O4 2.626(3) 15_444 ? Sr2 O4 2.626(3) 10_454 ? Sr2 O4 2.626(3) 8 ? Sr2 Be 3.2250(8) 12_454 ? Sr2 Be 3.2250(8) 10_454 ? Sr2 Be 3.2250(8) 3_545 ? 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_3 _geom_angle_publ_flag O4 Sr1 O4 95.52(4) 27_565 . ? O4 Sr1 O4 143.87(13) 27_565 20_656 ? O4 Sr1 O4 95.52(4) . 20_656 ? O4 Sr1 O4 95.52(4) 27_565 10_554 ? O4 Sr1 O4 143.87(13) . 10_554 ? O4 Sr1 O4 95.52(4) 20_656 10_554 ? O4 Sr1 O1 138.05(9) 27_565 10_554 ? O4 Sr1 O1 60.47(9) . 10_554 ? O4 Sr1 O1 76.38(9) 20_656 10_554 ? O4 Sr1 O1 89.12(9) 10_554 10_554 ? O4 Sr1 O1 60.47(9) 27_565 20_656 ? O4 Sr1 O1 76.38(9) . 20_656 ? O4 Sr1 O1 89.12(9) 20_656 20_656 ? O4 Sr1 O1 138.05(9) 10_554 20_656 ? O1 Sr1 O1 132.20(9) 10_554 20_656 ? O4 Sr1 O1 89.12(9) 27_565 27_565 ? O4 Sr1 O1 138.05(9) . 27_565 ? O4 Sr1 O1 60.47(9) 20_656 27_565 ? O4 Sr1 O1 76.38(9) 10_554 27_565 ? O1 Sr1 O1 132.20(8) 10_554 27_565 ? O1 Sr1 O1 69.92(13) 20_656 27_565 ? O4 Sr1 O1 76.38(9) 27_565 . ? O4 Sr1 O1 89.12(9) . . ? O4 Sr1 O1 138.05(9) 20_656 . ? O4 Sr1 O1 60.47(9) 10_554 . ? O1 Sr1 O1 69.92(13) 10_554 . ? O1 Sr1 O1 132.20(8) 20_656 . ? O1 Sr1 O1 132.20(9) 27_565 . ? O4 Sr1 Be 30.29(11) 27_565 27_565 ? O4 Sr1 Be 86.41(14) . 27_565 ? O4 Sr1 Be 116.82(8) 20_656 27_565 ? O4 Sr1 Be 118.35(15) 10_554 27_565 ? O1 Sr1 Be 146.10(13) 10_554 27_565 ? O1 Sr1 Be 30.22(11) 20_656 27_565 ? O1 Sr1 Be 76.96(9) 27_565 27_565 ? O1 Sr1 Be 105.06(8) . 27_565 ? O4 Sr1 Be 118.35(15) 27_565 . ? O4 Sr1 Be 30.29(11) . . ? O4 Sr1 Be 86.41(14) 20_656 . ? O4 Sr1 Be 116.82(8) 10_554 . ? O1 Sr1 Be 30.22(11) 10_554 . ? O1 Sr1 Be 105.06(8) 20_656 . ? O1 Sr1 Be 146.10(13) 27_565 . ? O1 Sr1 Be 76.96(9) . . ? Be Sr1 Be 116.235(14) 27_565 . ? O4 Sr1 Be 86.41(14) 27_565 10_554 ? O4 Sr1 Be 116.82(8) . 10_554 ? O4 Sr1 Be 118.35(15) 20_656 10_554 ? O4 Sr1 Be 30.29(11) 10_554 10_554 ? O1 Sr1 Be 76.96(9) 10_554 10_554 ? O1 Sr1 Be 146.10(13) 20_656 10_554 ? O1 Sr1 Be 105.06(8) 27_565 10_554 ? O1 Sr1 Be 30.22(11) . 10_554 ? Be Sr1 Be 116.235(14) 27_565 10_554 ? Be Sr1 Be 96.66(2) . 10_554 ? O4 Sr1 Be 116.82(8) 27_565 20_656 ? O4 Sr1 Be 118.35(15) . 20_656 ? O4 Sr1 Be 30.29(11) 20_656 20_656 ? O4 Sr1 Be 86.41(14) 10_554 20_656 ? O1 Sr1 Be 105.06(8) 10_554 20_656 ? O1 Sr1 Be 76.96(9) 20_656 20_656 ? O1 Sr1 Be 30.22(11) 27_565 20_656 ? O1 Sr1 Be 146.10(13) . 20_656 ? Be Sr1 Be 96.66(2) 27_565 20_656 ? Be Sr1 Be 116.235(13) . 20_656 ? Be Sr1 Be 116.235(14) 10_554 20_656 ? Be O1 Sr2 97.33(19) 10_554 11_544 ? Be O1 Sr1 92.78(18) 10_554 . ? Sr2 O1 Sr1 108.17(12) 11_544 . ? Be O4 Sr1 97.97(16) . . ? Be O4 Sr2 95.37(15) . . ? Sr1 O4 Sr2 134.32(13) . . ? O1 Be O1 116.0(5) 14_454 10_554 ? O1 Be O4 106.40(16) 14_454 . ? O1 Be O4 108.66(16) 10_554 . ? O1 Be O4 108.66(16) 14_454 5 ? O1 Be O4 106.40(16) 10_554 5 ? O4 Be O4 110.8(5) . 5 ? O1 Be Sr1 130.4(2) 14_454 . ? O1 Be Sr1 57.00(12) 10_554 . ? O4 Be Sr1 51.74(11) . . ? O4 Be Sr1 120.6(2) 5 . ? O1 Be Sr1 57.00(12) 14_454 5 ? O1 Be Sr1 130.4(2) 10_554 5 ? O4 Be Sr1 120.6(2) . 5 ? O4 Be Sr1 51.74(11) 5 5 ? Sr1 Be Sr1 168.8(3) . 5 ? O1 Be Sr2 135.2(2) 14_454 11_544 ? O1 Be Sr2 52.69(11) 10_554 11_544 ? O4 Be Sr2 118.3(2) . 11_544 ? O4 Be Sr2 54.16(11) 5 11_544 ? Sr1 Be Sr2 83.34(2) . 11_544 ? Sr1 Be Sr2 95.56(3) 5 11_544 ? O1 Be Sr2 52.69(11) 14_454 . ? O1 Be Sr2 135.2(2) 10_554 . ? O4 Be Sr2 54.16(11) . . ? O4 Be Sr2 118.3(2) 5 . ? Sr1 Be Sr2 95.56(3) . . ? Sr1 Be Sr2 83.34(2) 5 . ? Sr2 Be Sr2 168.8(3) 11_544 . ? O1 Sr2 O1 73.74(15) 3_545 12_454 ? O1 Sr2 O1 106.50(15) 3_545 5 ? O1 Sr2 O1 174.89(12) 12_454 5 ? O1 Sr2 O1 174.89(12) 3_545 14_454 ? O1 Sr2 O1 106.50(15) 12_454 14_454 ? O1 Sr2 O1 73.74(15) 5 14_454 ? O1 Sr2 O4 60.25(9) 3_545 15_444 ? O1 Sr2 O4 90.75(9) 12_454 15_444 ? O1 Sr2 O4 85.06(9) 5 15_444 ? O1 Sr2 O4 124.70(9) 14_454 15_444 ? O1 Sr2 O4 85.06(9) 3_545 10_454 ? O1 Sr2 O4 124.70(9) 12_454 10_454 ? O1 Sr2 O4 60.25(9) 5 10_454 ? O1 Sr2 O4 90.75(9) 14_454 10_454 ? O4 Sr2 O4 121.76(14) 15_444 10_454 ? O1 Sr2 O4 124.70(9) 3_545 . ? O1 Sr2 O4 85.06(9) 12_454 . ? O1 Sr2 O4 90.75(9) 5 . ? O1 Sr2 O4 60.25(9) 14_454 . ? O4 Sr2 O4 69.87(14) 15_444 . ? O4 Sr2 O4 144.85(12) 10_454 . ? O1 Sr2 O4 90.75(9) 3_545 8 ? O1 Sr2 O4 60.25(9) 12_454 8 ? O1 Sr2 O4 124.70(9) 5 8 ? O1 Sr2 O4 85.06(9) 14_454 8 ? O4 Sr2 O4 144.85(12) 15_444 8 ? O4 Sr2 O4 69.87(14) 10_454 8 ? O4 Sr2 O4 121.76(14) . 8 ? O1 Sr2 Be 29.98(12) 3_545 12_454 ? O1 Sr2 Be 78.60(10) 12_454 12_454 ? O1 Sr2 Be 99.04(9) 5 12_454 ? O1 Sr2 Be 155.05(12) 14_454 12_454 ? O4 Sr2 Be 30.47(11) 15_444 12_454 ? O4 Sr2 Be 106.57(16) 10_454 12_454 ? O4 Sr2 Be 96.68(14) . 12_454 ? O4 Sr2 Be 117.41(8) 8 12_454 ? O1 Sr2 Be 99.04(9) 3_545 10_454 ? O1 Sr2 Be 155.05(12) 12_454 10_454 ? O1 Sr2 Be 29.98(12) 5 10_454 ? O1 Sr2 Be 78.60(10) 14_454 10_454 ? O4 Sr2 Be 106.57(16) 15_444 10_454 ? O4 Sr2 Be 30.47(11) 10_454 10_454 ? O4 Sr2 Be 117.41(8) . 10_454 ? O4 Sr2 Be 96.68(14) 8 10_454 ? Be Sr2 Be 107.3(2) 12_454 10_454 ? O1 Sr2 Be 78.60(10) 3_545 3_545 ? O1 Sr2 Be 29.98(12) 12_454 3_545 ? O1 Sr2 Be 155.05(12) 5 3_545 ? O1 Sr2 Be 99.04(9) 14_454 3_545 ? O4 Sr2 Be 117.41(8) 15_444 3_545 ? O4 Sr2 Be 96.68(14) 10_454 3_545 ? O4 Sr2 Be 106.57(16) . 3_545 ? O4 Sr2 Be 30.47(11) 8 3_545 ? Be Sr2 Be 96.66(2) 12_454 3_545 ? Be Sr2 Be 125.9(2) 10_454 3_545 ? O1 Sr2 Be 155.05(12) 3_545 . ? O1 Sr2 Be 99.04(9) 12_454 . ? O1 Sr2 Be 78.60(10) 5 . ? O1 Sr2 Be 29.98(12) 14_454 . ? O4 Sr2 Be 96.68(14) 15_444 . ? O4 Sr2 Be 117.41(8) 10_454 . ? O4 Sr2 Be 30.47(11) . . ? O4 Sr2 Be 106.57(16) 8 . ? Be Sr2 Be 125.9(2) 12_454 . ? Be Sr2 Be 96.66(2) 10_454 . ? Be Sr2 Be 107.3(2) 3_545 . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 27.80 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.417 _refine_diff_density_min -0.527 _refine_diff_density_rms 0.132