#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014619.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_2014619 loop_ _publ_author_name 'Emme, Holger' 'Huppertz, Hubert' _publ_section_title ; High-pressure synthesis of the new rare-earth oxoborate \b-Gd~2~B~4~O~9~ ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i23 _journal_page_last i24 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'Gd2 B4 O9' _chemical_formula_moiety 'B4 Gd2 O9' _chemical_formula_sum 'B4 Gd2 O9' _chemical_formula_weight 501.74 _chemical_name_common '\b-Digadolinium tetraborate' _chemical_name_systematic ; Digadolinium tetraborate ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 102.386(10) _cell_angle_beta 96.983(10) _cell_angle_gamma 102.544(10) _cell_formula_units_Z 2 _cell_length_a 6.1973(10) _cell_length_b 6.4757(10) _cell_length_c 7.5249(10) _cell_measurement_reflns_used 4198 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 37.785 _cell_measurement_theta_min 3.134 _cell_volume 283.40(8) _computing_cell_refinement 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1997-2000)' _computing_data_reduction 'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK' _computing_molecular_graphics 'DIAMOND (Brandenburg & Berndt, 1999)' _computing_publication_material 'enCIFer (Allen et al., 2004) and SHELXL97' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 9 _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'Nonius KappaCCD area-detector' _diffrn_measurement_method '95 mm CCD camera on \k-goniostat' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0450 _diffrn_reflns_av_sigmaI/netI 0.0529 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 10001 _diffrn_reflns_theta_full 37.88 _diffrn_reflns_theta_max 37.88 _diffrn_reflns_theta_min 3.33 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 23.231 _exptl_absorpt_correction_T_max 0.6953 _exptl_absorpt_correction_T_min 0.3646 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '(HABITUS; Herrendorf & B\"arnighausen, 1997)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 5.880 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 440 _exptl_crystal_size_max 0.045 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _refine_diff_density_max 2.300 _refine_diff_density_min -2.929 _refine_ls_extinction_coef 0.0185(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 137 _refine_ls_number_reflns 3007 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.004 _refine_ls_R_factor_all 0.0360 _refine_ls_R_factor_gt 0.0257 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.009P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0472 _refine_ls_wR_factor_ref 0.0498 _reflns_number_gt 2538 _reflns_number_total 3007 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bc1065.cif _[local]_cod_data_source_block I _cod_original_cell_volume 283.41(8) _cod_database_code 2014619 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _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_occupancy _atom_site_type_symbol Gd1 0.88767(2) 0.67782(2) 0.35900(2) 0.00561(5) Uani d 1 Gd Gd2 0.54641(2) 0.09170(2) 0.28415(2) 0.00539(5) Uani d 1 Gd O1 0.5065(4) 0.7874(4) 1.0184(3) 0.0067(4) Uani d 1 O O2 0.4229(4) 0.1848(4) 0.5584(3) 0.0061(4) Uani d 1 O O3 0.7621(4) 0.2639(4) 0.7902(3) 0.0057(4) Uani d 1 O O4 0.7785(4) 0.4065(4) 0.5249(3) 0.0062(4) Uani d 1 O O5 1.1388(4) 0.7172(4) 0.8599(3) 0.0072(4) Uani d 1 O O6 0.5415(4) 0.5375(4) 0.7492(3) 0.0066(4) Uani d 1 O O7 0.7725(4) 0.5695(4) 1.0388(3) 0.0054(4) Uani d 1 O O8 0.8140(4) 0.8660(4) 0.8832(3) 0.0077(4) Uani d 1 O O9 1.0648(4) 0.9515(4) 0.6771(3) 0.0075(4) Uani d 1 O B1 0.7317(6) 0.3353(6) 0.9806(5) 0.0052(6) Uani d 1 B B2 0.6624(6) 0.6787(6) 0.9262(5) 0.0055(6) Uani d 1 B B3 0.6261(6) 0.3582(6) 0.6521(5) 0.0059(6) Uani d 1 B B4 1.0056(6) 0.8510(6) 0.8130(5) 0.0063(6) Uani d 1 B 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 Gd1 0.00608(8) 0.00597(8) 0.00516(8) 0.00187(6) 0.00119(6) 0.00170(6) Gd2 0.00608(8) 0.00550(8) 0.00457(8) 0.00138(6) 0.00112(6) 0.00119(6) O1 0.0059(10) 0.0063(10) 0.0067(11) 0.0008(8) 0.0009(8) -0.0003(8) O2 0.0066(10) 0.0078(10) 0.0037(10) 0.0018(8) 0.0014(8) 0.0007(8) O3 0.0075(10) 0.0062(10) 0.0030(10) 0.0021(8) 0.0000(8) 0.0005(8) O4 0.0054(10) 0.0060(10) 0.0072(11) 0.0006(8) 0.0011(8) 0.0026(8) O5 0.0077(10) 0.0100(11) 0.0050(10) 0.0033(8) 0.0004(8) 0.0034(9) O6 0.0072(10) 0.0079(10) 0.0053(10) 0.0042(8) 0.0004(8) 0.0008(8) O7 0.0073(10) 0.0034(9) 0.0047(10) 0.0009(8) 0.0007(8) 0.0003(8) O8 0.0086(10) 0.0052(10) 0.0115(12) 0.0014(8) 0.0041(9) 0.0054(9) O9 0.0089(10) 0.0076(10) 0.0066(11) 0.0027(8) 0.0017(9) 0.0025(8) B1 0.0067(14) 0.0041(14) 0.0056(15) 0.0024(12) 0.0006(12) 0.0024(12) B2 0.0058(14) 0.0052(15) 0.0064(15) 0.0020(12) 0.0006(12) 0.0029(12) B3 0.0097(15) 0.0046(14) 0.0035(15) 0.0020(12) 0.0012(12) 0.0011(11) B4 0.0058(14) 0.0054(15) 0.0071(16) 0.0000(12) 0.0025(12) 0.0010(12) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 '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 O7 Gd1 O4 1_554 2_766 116.19(8) O7 Gd1 O2 1_554 2_666 98.89(8) O4 Gd1 O2 2_766 2_666 144.65(8) O7 Gd1 O4 1_554 . 116.33(8) O4 Gd1 O4 2_766 . 73.67(8) O2 Gd1 O4 2_666 . 87.50(7) O7 Gd1 O9 1_554 2_776 85.55(8) O4 Gd1 O9 2_766 2_776 114.94(8) O2 Gd1 O9 2_666 2_776 69.90(7) O4 Gd1 O9 . 2_776 151.21(7) O7 Gd1 O3 1_554 2_766 71.97(7) O4 Gd1 O3 2_766 2_766 57.59(7) O2 Gd1 O3 2_666 2_766 146.24(7) O4 Gd1 O3 . 2_766 125.97(7) O9 Gd1 O3 2_776 2_766 76.92(7) O7 Gd1 O9 1_554 . 155.97(7) O4 Gd1 O9 2_766 . 71.46(7) O2 Gd1 O9 2_666 . 78.23(7) O4 Gd1 O9 . . 87.53(8) O9 Gd1 O9 2_776 . 70.97(8) O3 Gd1 O9 2_766 . 97.01(7) O7 Gd1 O6 1_554 2_666 65.98(7) O4 Gd1 O6 2_766 2_666 135.58(7) O2 Gd1 O6 2_666 2_666 54.74(7) O4 Gd1 O6 . 2_666 67.68(7) O9 Gd1 O6 2_776 2_666 109.48(7) O3 Gd1 O6 2_766 2_666 136.53(7) O9 Gd1 O6 . 2_666 126.12(7) O7 Gd1 O5 1_554 2_766 53.90(7) O4 Gd1 O5 2_766 2_766 76.67(8) O2 Gd1 O5 2_666 2_766 125.70(7) O4 Gd1 O5 . 2_766 71.29(7) O9 Gd1 O5 2_776 2_766 136.46(7) O3 Gd1 O5 2_766 2_766 75.88(7) O9 Gd1 O5 . 2_766 145.66(7) O6 Gd1 O5 2_666 2_766 70.97(7) O7 Gd1 B3 1_554 2_766 94.95(9) O4 Gd1 B3 2_766 2_766 27.19(8) O2 Gd1 B3 2_666 2_766 160.85(9) O4 Gd1 B3 . 2_766 98.18(8) O9 Gd1 B3 2_776 2_766 98.23(9) O3 Gd1 B3 2_766 2_766 30.43(8) O9 Gd1 B3 . 2_766 83.74(8) O6 Gd1 B3 2_666 2_766 144.17(8) O5 Gd1 B3 2_766 2_766 73.32(9) O7 Gd1 B1 1_554 1_554 26.12(8) O4 Gd1 B1 2_766 1_554 101.72(8) O2 Gd1 B1 2_666 1_554 108.73(8) O4 Gd1 B1 . 1_554 92.04(8) O9 Gd1 B1 2_776 1_554 111.61(8) O3 Gd1 B1 2_766 1_554 77.62(8) O9 Gd1 B1 . 1_554 173.01(8) O6 Gd1 B1 2_666 1_554 59.79(8) O5 Gd1 B1 2_766 1_554 28.93(7) B3 Gd1 B1 2_766 1_554 89.43(9) O7 Gd1 Gd2 1_554 . 77.64(6) O4 Gd1 Gd2 2_766 . 92.09(6) O2 Gd1 Gd2 2_666 . 91.22(6) O4 Gd1 Gd2 . . 38.76(6) O9 Gd1 Gd2 2_776 . 152.52(6) O3 Gd1 Gd2 2_766 . 117.11(5) O9 Gd1 Gd2 . . 125.99(5) O6 Gd1 Gd2 2_666 . 43.65(5) O5 Gd1 Gd2 2_766 . 42.16(5) B3 Gd1 Gd2 2_766 . 104.68(7) B1 Gd1 Gd2 1_554 . 54.52(6) O2 Gd2 O2 . 2_656 72.93(8) O2 Gd2 O1 . 1_544 142.28(8) O2 Gd2 O1 2_656 1_544 80.93(8) O2 Gd2 O4 . . 61.45(7) O2 Gd2 O4 2_656 . 98.14(8) O1 Gd2 O4 1_544 . 151.13(7) O2 Gd2 O9 . 2_766 113.51(8) O2 Gd2 O9 2_656 2_766 69.26(7) O1 Gd2 O9 1_544 2_766 80.57(8) O4 Gd2 O9 . 2_766 72.32(7) O2 Gd2 O8 . 2_666 89.03(8) O2 Gd2 O8 2_656 2_666 125.54(7) O1 Gd2 O8 1_544 2_666 84.45(8) O4 Gd2 O8 . 2_666 117.67(8) O9 Gd2 O8 2_766 2_666 156.87(7) O2 Gd2 O3 . 2_656 87.00(7) O2 Gd2 O3 2_656 2_656 59.28(7) O1 Gd2 O3 1_544 2_656 55.99(7) O4 Gd2 O3 . 2_656 146.52(7) O9 Gd2 O3 2_766 2_656 115.18(7) O8 Gd2 O3 2_666 2_656 69.08(7) O2 Gd2 O5 . 2_766 133.37(8) O2 Gd2 O5 2_656 2_766 124.07(7) O1 Gd2 O5 1_544 2_766 83.90(7) O4 Gd2 O5 . 2_766 72.69(7) O9 Gd2 O5 2_766 2_766 55.22(7) O8 Gd2 O5 2_666 2_766 105.85(7) O3 Gd2 O5 2_656 2_766 139.63(7) O2 Gd2 O1 . 2_666 132.56(7) O2 Gd2 O1 2_656 2_666 150.15(7) O1 Gd2 O1 1_544 2_666 69.21(8) O4 Gd2 O1 . 2_666 107.92(7) O9 Gd2 O1 2_766 2_666 104.67(7) O8 Gd2 O1 2_666 2_666 53.16(7) O3 Gd2 O1 2_656 2_666 101.61(7) O5 Gd2 O1 2_766 2_666 54.31(7) O2 Gd2 O6 . 2_666 81.43(7) O2 Gd2 O6 2_656 2_666 154.31(7) O1 Gd2 O6 1_544 2_666 122.24(7) O4 Gd2 O6 . 2_666 67.32(7) O9 Gd2 O6 2_766 2_666 121.69(7) O8 Gd2 O6 2_666 2_666 54.06(7) O3 Gd2 O6 2_656 2_666 121.88(7) O5 Gd2 O6 2_766 2_666 73.40(7) O1 Gd2 O6 2_666 2_666 54.25(7) O2 Gd2 B2 . 2_666 101.20(9) O2 Gd2 B2 2_656 2_666 157.57(9) O1 Gd2 B2 1_544 2_666 92.64(9) O4 Gd2 B2 . 2_666 97.69(9) O9 Gd2 B2 2_766 2_666 131.15(9) O8 Gd2 B2 2_666 2_666 32.04(9) O3 Gd2 B2 2_656 2_666 99.33(9) O5 Gd2 B2 2_766 2_666 76.02(8) O1 Gd2 B2 2_666 2_666 31.56(8) O6 Gd2 B2 2_666 2_666 30.96(9) O2 Gd2 B3 . . 30.94(9) O2 Gd2 B3 2_656 . 82.42(9) O1 Gd2 B3 1_544 . 163.14(9) O4 Gd2 B3 . . 30.74(9) O9 Gd2 B3 2_766 . 91.05(9) O8 Gd2 B3 2_666 . 107.60(9) O3 Gd2 B3 2_656 . 116.47(9) O5 Gd2 B3 2_766 . 103.38(9) O1 Gd2 B3 2_666 . 127.40(8) O6 Gd2 B3 2_666 . 74.60(8) B2 Gd2 B3 2_666 . 103.82(10) B2 O1 B1 . 2_667 121.7(2) B2 O1 Gd2 . 1_566 135.0(2) B1 O1 Gd2 2_667 1_566 98.47(17) B2 O1 Gd2 . 2_666 82.25(16) B1 O1 Gd2 2_667 2_666 101.22(17) Gd2 O1 Gd2 1_566 2_666 110.79(8) B3 O2 Gd2 . . 95.95(17) B3 O2 Gd2 . 2_656 101.62(17) Gd2 O2 Gd2 . 2_656 107.07(8) B3 O2 Gd1 . 2_666 106.10(17) Gd2 O2 Gd1 . 2_666 133.44(10) Gd2 O2 Gd1 2_656 2_666 107.81(8) B1 O3 B3 . . 113.3(2) B1 O3 Gd1 . 2_766 131.26(19) B3 O3 Gd1 . 2_766 93.73(16) B1 O3 Gd2 . 2_656 94.99(17) B3 O3 Gd2 . 2_656 91.72(17) Gd1 O3 Gd2 2_766 2_656 125.21(9) B3 O4 Gd1 . 2_766 104.94(18) B3 O4 Gd1 . . 139.20(18) Gd1 O4 Gd1 2_766 . 106.33(8) B3 O4 Gd2 . . 89.96(18) Gd1 O4 Gd2 2_766 . 109.35(9) Gd1 O4 Gd2 . . 103.55(9) B4 O5 B1 . 2_767 143.9(3) B4 O5 Gd2 . 2_766 90.48(17) B1 O5 Gd2 2_767 2_766 102.07(17) B4 O5 Gd1 . 2_766 122.2(2) B1 O5 Gd1 2_767 2_766 91.18(17) Gd2 O5 Gd1 2_766 2_766 93.02(7) B2 O6 B3 . . 121.1(2) B2 O6 Gd2 . 2_666 80.28(16) B3 O6 Gd2 . 2_666 141.51(18) B2 O6 Gd1 . 2_666 131.07(18) B3 O6 Gd1 . 2_666 94.40(18) Gd2 O6 Gd1 2_666 2_666 92.16(7) B2 O7 B1 . . 118.8(3) B2 O7 Gd1 . 1_556 127.3(2) B1 O7 Gd1 . 1_556 108.43(18) B4 O8 B2 . . 123.2(2) B4 O8 Gd2 . 2_666 127.1(2) B2 O8 Gd2 . 2_666 83.50(16) B4 O9 Gd1 . 2_776 134.4(2) B4 O9 Gd2 . 2_766 94.54(18) Gd1 O9 Gd2 2_776 2_766 103.22(9) B4 O9 Gd1 . . 108.0(2) Gd1 O9 Gd1 2_776 . 109.03(8) Gd2 O9 Gd1 2_766 . 101.44(8) O7 B1 O3 . . 111.6(3) O7 B1 O5 . 2_767 102.5(3) O3 B1 O5 . 2_767 122.9(2) O7 B1 O1 . 2_667 114.1(2) O3 B1 O1 . 2_667 104.1(3) O5 B1 O1 2_767 2_667 101.5(2) O7 B1 Gd2 . 2_656 147.8(2) O3 B1 Gd2 . 2_656 56.63(15) O5 B1 Gd2 2_767 2_656 108.67(19) O1 B1 Gd2 2_667 2_656 52.05(14) O7 B1 Gd1 . 1_556 45.45(14) O3 B1 Gd1 . 1_556 148.3(2) O5 B1 Gd1 2_767 1_556 59.88(15) O1 B1 Gd1 2_667 1_556 105.96(18) Gd2 B1 Gd1 2_656 1_556 154.99(12) O7 B2 O6 . . 113.5(3) O7 B2 O1 . . 112.7(3) O6 B2 O1 . . 108.5(3) O7 B2 O8 . . 114.2(3) O6 B2 O8 . . 106.0(2) O1 B2 O8 . . 101.0(2) O7 B2 Gd2 . 2_666 177.7(2) O6 B2 Gd2 . 2_666 68.76(15) O1 B2 Gd2 . 2_666 66.19(15) O8 B2 Gd2 . 2_666 64.46(15) O4 B3 O6 . . 117.6(3) O4 B3 O2 . . 111.8(3) O6 B3 O2 . . 104.7(2) O4 B3 O3 . . 103.6(2) O6 B3 O3 . . 111.6(3) O2 B3 O3 . . 107.2(2) O4 B3 Gd2 . . 59.30(15) O6 B3 Gd2 . . 136.1(2) O2 B3 Gd2 . . 53.10(14) O3 B3 Gd2 . . 111.32(19) O4 B3 Gd2 . 2_656 124.7(2) O6 B3 Gd2 . 2_656 117.68(19) O2 B3 Gd2 . 2_656 50.00(13) O3 B3 Gd2 . 2_656 57.32(14) Gd2 B3 Gd2 . 2_656 79.16(9) O4 B3 Gd1 . 2_766 47.87(14) O6 B3 Gd1 . 2_766 130.1(2) O2 B3 Gd1 . 2_766 125.09(19) O3 B3 Gd1 . 2_766 55.85(13) Gd2 B3 Gd1 . 2_766 82.88(9) Gd2 B3 Gd1 2_656 2_766 95.79(9) O9 B4 O8 . . 121.3(3) O9 B4 O5 . . 115.6(3) O8 B4 O5 . . 122.7(3) O9 B4 Gd2 . 2_766 57.60(15) O8 B4 Gd2 . 2_766 168.1(2) O5 B4 Gd2 . 2_766 61.15(15) 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 Gd1 O7 1_554 2.334(2) yes Gd1 O4 2_766 2.366(2) yes Gd1 O2 2_666 2.383(2) yes Gd1 O4 . 2.395(2) yes Gd1 O9 2_776 2.432(2) yes Gd1 O3 2_766 2.556(2) yes Gd1 O9 . 2.602(2) yes Gd1 O6 2_666 2.656(2) yes Gd1 O5 2_766 2.688(2) yes Gd1 B3 2_766 3.082(3) ? Gd1 B1 1_554 3.107(4) ? Gd1 Gd2 . 3.8082(7) ? Gd2 O2 . 2.293(2) yes Gd2 O2 2_656 2.376(2) yes Gd2 O1 1_544 2.433(2) yes Gd2 O4 . 2.453(2) yes Gd2 O9 2_766 2.475(2) yes Gd2 O8 2_666 2.526(2) yes Gd2 O3 2_656 2.559(2) yes Gd2 O5 2_766 2.560(2) yes Gd2 O1 2_666 2.568(2) yes Gd2 O6 2_666 2.631(2) yes Gd2 B2 2_666 2.782(3) ? Gd2 B3 . 2.852(4) ? B1 O7 . 1.442(4) yes B1 O3 . 1.456(4) yes B1 O5 2_767 1.503(4) yes B1 O1 2_667 1.518(4) yes B2 O7 . 1.417(4) yes B2 O6 . 1.452(4) yes B2 O1 . 1.469(4) yes B2 O8 . 1.485(4) yes B3 O4 . 1.458(4) yes B3 O6 . 1.467(4) yes B3 O2 . 1.475(4) yes B3 O3 . 1.564(4) yes B4 O9 . 1.370(4) yes B4 O8 . 1.371(4) yes B4 O5 . 1.389(4) yes O1 B1 2_667 1.518(4) ? O1 Gd2 1_566 2.433(2) ? O1 Gd2 2_666 2.568(2) ? O2 Gd2 2_656 2.376(2) ? O2 Gd1 2_666 2.383(2) ? O3 Gd1 2_766 2.556(2) ? O3 Gd2 2_656 2.559(2) ? O4 Gd1 2_766 2.366(2) ? O5 Gd2 2_766 2.560(2) ? O5 Gd1 2_766 2.688(2) ? O6 Gd2 2_666 2.631(2) ? O6 Gd1 2_666 2.656(2) ? O7 Gd1 1_556 2.334(2) ? O8 Gd2 2_666 2.526(2) ? O9 Gd1 2_776 2.432(2) ? O9 Gd2 2_766 2.475(2) ? B1 Gd2 2_656 3.052(4) ? B1 Gd1 1_556 3.107(4) ? B2 Gd2 2_666 2.782(3) ? B3 Gd2 2_656 3.039(4) ? B3 Gd1 2_766 3.082(3) ? B4 Gd2 2_766 2.922(3) ?