#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/1/1100925.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_1100925 _audit_author_name 'H. Emme, H. Huppertz' _chemical_name_systematic ; Trierbiumpentaborate ; _chemical_name_common Trierbiumpentaborate _chemical_formula_moiety 'B5 Er3 O12' _chemical_formula_sum 'B5 Er3 O12' _chemical_formula_weight 747.83 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' 'Er' 'Er' -0.2586 4.9576 '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 12.8458(10) _cell_length_b 4.6186(10) _cell_length_c 12.5128(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 742.38(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4845 _cell_measurement_theta_min 3.134 _cell_measurement_theta_max 32.032 _exptl_crystal_description Platelet _exptl_crystal_colour colourless _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.691 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1300 _exptl_absorpt_coefficient_mu 33.688 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.3214 _exptl_absorpt_correction_T_max 0.5400 _exptl_absorpt_process_details 'Herrendorf,B\"arnighausen,HABITUS, 1993/1997' _diffrn_radiation_collimation 0.35 _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'KappaCCD' _diffrn_detector_area_resol_mean 9 _diffrn_radiation_monochromator 'vertically mounted graphite crystal' _diffrn_measurement_method '95mm CCD camera on \k-goniostat' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14145 _diffrn_reflns_av_R_equivalents 0.0589 _diffrn_reflns_av_sigmaI/netI 0.0382 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.17 _diffrn_reflns_theta_max 32.09 _reflns_number_total 1301 _reflns_number_gt 840 _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^)+(0.0224P)^2^+3.5070P] 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 0.00172(8) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1301 _refine_ls_number_parameters 90 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0252 _refine_ls_wR_factor_ref 0.0651 _refine_ls_wR_factor_gt 0.0571 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 3.778 _refine_ls_shift/su_mean 0.042 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 Er1 Er 0.13319(2) 0.0000 0.5000 0.00453(11) Uani 1 2 d S . . Er2 Er 0.364648(17) 0.00062(7) 0.692420(19) 0.00526(10) Uani 1 1 d . . . B1 B 0.3383(6) -0.5000 0.5000 0.0048(14) Uiso 1 2 d S . . B2 B 0.2984(5) -0.5310(14) 0.8482(4) 0.0045(12) Uiso 1 1 d . . . B3 B 0.0000 0.4597(17) 0.3496(6) 0.0000(15) Uiso 1 2 d S . . B4 B 0.0000 0.541(2) 0.8756(8) 0.010(2) Uani 1 2 d S . . O1 O 0.0000 0.2414(11) 0.4284(5) 0.0071(11) Uani 1 2 d S . . O2 O 0.0000 0.2440(12) 0.8624(5) 0.0077(12) Uani 1 2 d S . . O3 O 0.2958(3) -0.2217(8) 0.8480(3) 0.0064(8) Uani 1 1 d . . . O4 O 0.4040(3) -0.6572(9) 0.8538(3) 0.0066(8) Uani 1 1 d . . . O5 O 0.4041(3) -0.6650(8) 0.4271(3) 0.0069(8) Uani 1 1 d . . . O6 O 0.2500 -0.6551(11) 0.7500 0.0063(11) Uani 1 2 d S . . O7 O 0.5000 -0.3045(11) 0.7365(5) 0.0077(11) Uani 1 2 d S . . O8 O 0.2662(3) -0.6885(8) 0.5655(3) 0.0061(8) 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 Er1 0.00358(17) 0.00573(18) 0.00429(18) 0.00051(18) 0.000 0.000 Er2 0.00400(14) 0.00607(15) 0.00571(16) -0.00042(13) 0.00039(8) -0.00005(11) B4 0.010(4) 0.013(5) 0.009(4) -0.003(4) 0.000 0.000 O1 0.004(3) 0.006(3) 0.011(3) 0.003(2) 0.000 0.000 O2 0.009(3) 0.005(3) 0.008(3) -0.002(2) 0.000 0.000 O3 0.0055(19) 0.008(2) 0.006(2) 0.0011(15) -0.0011(16) -0.0011(16) O4 0.0027(18) 0.009(2) 0.009(2) -0.0007(16) 0.0004(16) -0.0020(16) O5 0.0059(18) 0.0075(18) 0.007(2) 0.0003(16) 0.0021(17) -0.0011(15) O6 0.008(3) 0.009(3) 0.001(3) 0.000 0.000(2) 0.000 O7 0.006(3) 0.006(3) 0.012(3) 0.000(2) 0.000 0.000 O8 0.0063(18) 0.0073(18) 0.0048(19) -0.0016(16) 0.0010(16) -0.0023(15) _cod_database_code 1100925