#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/1/1100927.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100927 _audit_author_name 'H. Emme, H. Huppertz' _chemical_name_systematic ; Triytterbiumpentaborate ; _chemical_name_common Triytterbiumpentaborate _chemical_melting_point ? _chemical_formula_moiety 'B5 O12 Yb3' _chemical_formula_sum 'B5 O12 Yb3' _chemical_formula_weight 765.17 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' 'Yb' 'Yb' -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pmna _symmetry_space_group_name_Hall '-P 2ac 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x, -y, -z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x, y, z' 'x-1/2, -y, z-1/2' _cell_length_a 12.774(3) _cell_length_b 4.5864(9) _cell_length_c 12.451(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 729.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7337 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 35.5 _exptl_crystal_description platelet _exptl_crystal_colour colourless _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.035 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.967 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1324 _exptl_absorpt_coefficient_mu 38.232 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.1204 _exptl_absorpt_correction_T_max 0.2861 _exptl_absorpt_process_details 'Herrendorf,B\"arnighausen,HABITUS, 1993/1997' _diffrn_radiation_collimation 0.5 _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 'STOE IPDS' _diffrn_measurement_method 'profile data from \w-scans' _diffrn_detector_area_resol_mean 6.67 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9635 _diffrn_reflns_av_R_equivalents 0.0770 _diffrn_reflns_av_sigmaI/netI 0.0371 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.19 _diffrn_reflns_theta_max 34.91 _diffrn_measured_fraction_theta_max 0.930 _diffrn_reflns_theta_full 32.15 _diffrn_measured_fraction_theta_full 0.950 _reflns_number_total 1551 _reflns_number_gt 1061 _reflns_threshold_expression >2sigma(I) _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^)+(0.0465P)^2^+3.3757P] 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 SHELXL _refine_ls_extinction_coef 0.0089(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1551 _refine_ls_number_parameters 90 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0670 _refine_ls_R_factor_gt 0.0445 _refine_ls_wR_factor_ref 0.1084 _refine_ls_wR_factor_gt 0.0982 _refine_ls_goodness_of_fit_ref 1.182 _refine_ls_restrained_S_all 1.182 _refine_ls_shift/su_max 0.018 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 4.621 _refine_diff_density_min -2.715 _refine_diff_density_rms 0.637 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 Yb1 Yb 0.13244(3) 0.0000 0.5000 0.00668(13) Uani 1 2 d S . . Yb2 Yb 0.36459(2) 0.00046(9) 0.69297(2) 0.00715(13) Uani 1 1 d . . . B1 B 0.3383(8) -0.5000 0.5000 0.0080(15) Uani 1 2 d S . . B2 B 0.2986(6) -0.5295(17) 0.8489(6) 0.0056(12) Uiso 1 1 d . . . B3 B 0.0000 0.456(2) 0.3508(11) 0.0080(19) Uani 1 2 d S . . B4 B 0.0000 0.542(2) 0.8740(9) 0.0057(17) Uiso 1 2 d S . . O1 O 0.0000 0.2388(15) 0.4295(8) 0.0075(13) Uani 1 2 d S . . O2 O 0.0000 0.2395(16) 0.8612(8) 0.0065(13) Uani 1 2 d S . . O3 O 0.2950(4) -0.2185(11) 0.8486(5) 0.0049(9) Uani 1 1 d . . . O4 O 0.4049(5) -0.6577(11) 0.8542(5) 0.0063(9) Uani 1 1 d . . . O5 O 0.4043(4) -0.6643(11) 0.4272(5) 0.0068(9) Uani 1 1 d . . . O6 O 0.2500 -0.6564(15) 0.7500 0.0049(12) Uani 1 2 d S . . O7 O 0.5000 -0.3032(15) 0.7368(7) 0.0052(12) Uiso 1 2 d S . . O8 O 0.2662(4) -0.6896(10) 0.5645(5) 0.0052(9) Uani 1 1 d . . . 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 Yb1 0.0065(2) 0.00540(19) 0.0081(2) 0.00058(18) 0.000 0.000 Yb2 0.00652(17) 0.00540(16) 0.0095(2) -0.00070(13) 0.00024(8) 0.00010(13) B1 0.009(4) 0.004(3) 0.011(4) 0.000(5) 0.000 0.000 B3 0.012(5) 0.002(4) 0.010(5) -0.001(3) 0.000 0.000 O1 0.006(3) 0.003(3) 0.013(4) 0.003(2) 0.000 0.000 O2 0.004(3) 0.005(3) 0.010(4) -0.001(2) 0.000 0.000 O3 0.004(2) 0.0024(18) 0.008(3) 0.0018(15) 0.0025(16) 0.0009(16) O4 0.007(2) 0.0016(17) 0.010(3) 0.0019(16) 0.0021(18) -0.0001(17) O5 0.006(2) 0.0048(17) 0.009(3) 0.0005(17) 0.0040(19) 0.0029(15) O6 0.006(3) 0.004(2) 0.005(3) 0.000 -0.002(2) 0.000 O8 0.0033(17) 0.0007(17) 0.012(3) 0.0001(17) -0.0043(19) 0.0006(14) _cod_database_code 1100927