#------------------------------------------------------------------------------ #$Date: 2023-03-24 16:37:27 +0000 (Fri, 24 Mar 2023) $ #$Revision: 282053 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/45/2204580.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_2204580 loop_ _publ_author_name 'Goriounova, Alexandra' 'Held, Peter' 'Becker, Petra' 'Bohat\'y, Ladislav' _publ_section_title ; Europium triborate, EuB~3~O~6~ ; _journal_issue 11 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first i131 _journal_page_last i133 _journal_paper_doi 10.1107/S1600536804024353 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac 'Eu B3 O6' _chemical_formula_moiety 'B3 Eu O6' _chemical_formula_structural 'Eu (B3 O6)' _chemical_formula_sum 'B3 Eu O6' _chemical_formula_weight 280.38 _chemical_name_common ; Europium(III) trioxoborate ; _chemical_name_systematic ; Europium(III) trioxoborate ; _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 93.700(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 6.2830(9) _cell_length_b 8.0331(6) _cell_length_c 7.8406(7) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.10 _cell_measurement_theta_min 24.84 _cell_volume 394.91(7) _computing_cell_refinement 'MACH3 Server Software' _computing_data_collection 'MACH3 Server Software (Enraf-Nonius, 1993)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'ATOMS (Dowty, 2002)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _database_code_amcsd 0010438 _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Nonius MACH3 four-circle' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0696 _diffrn_reflns_av_sigmaI/netI 0.0388 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 4454 _diffrn_reflns_theta_full 39.94 _diffrn_reflns_theta_max 39.94 _diffrn_reflns_theta_min 3.64 _diffrn_standards_decay_% 1.0 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 15.816 _exptl_absorpt_correction_T_max 0.128 _exptl_absorpt_correction_T_min 0.068 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(MolEN; Fair, 1990)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 4.716 _exptl_crystal_density_method 'not measured' _exptl_crystal_description parallelepiped _exptl_crystal_F_000 504 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.13 _refine_diff_density_max 4.495 _refine_diff_density_min -3.864 _refine_ls_extinction_coef 0.0093(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_matrix_type full _refine_ls_number_parameters 48 _refine_ls_number_reflns 1222 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.0497 _refine_ls_R_factor_gt 0.0473 _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^)+(0.0606P)^2^+3.5865P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1048 _refine_ls_wR_factor_ref 0.1065 _reflns_number_gt 1140 _reflns_number_total 1222 _reflns_threshold_expression I>2\s(I) _cod_data_source_file wm6032.cif _cod_original_sg_symbol_H-M 'I 2/a' _cod_database_code 2204580 _amcsd_formula_title EuB3O6 loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,1/2+y,1/2+z 1/2-x,y,-z -x,1/2+y,1/2-z 1/2+x,-y,z +x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2-y,1/2-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_refinement_flags _atom_site_type_symbol Eu 0.2500 0.29835(3) 0.5000 0.00430(10) Uani d S Eu O1 -0.1029(6) 0.3881(5) 0.6044(4) 0.0080(5) Uani d . O O2 0.3011(7) 0.0906(4) 0.2977(4) 0.0093(6) Uani d . O O3 0.6057(7) 0.1862(5) 0.6011(4) 0.0072(5) Uani d . O B1 0.3612(8) -0.0648(6) 0.2743(5) 0.0056(6) Uani d . B B2 0.7500 0.2798(8) 0.5000 0.0040(9) Uani d S 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 Eu 0.00551(18) 0.00524(15) 0.00330(13) 0.000 0.00048(7) 0.000 O1 0.0084(14) 0.0105(13) 0.0048(9) -0.0025(11) 0.0012(8) -0.0025(9) O2 0.0169(16) 0.0054(12) 0.0067(10) 0.0034(12) 0.0011(9) -0.0006(9) O3 0.0080(16) 0.0085(12) 0.0065(10) 0.0020(11) 0.0011(9) 0.0052(9) B1 0.0087(19) 0.0060(15) 0.0027(12) 0.0005(14) 0.0006(11) -0.0001(10) B2 0.008(3) 0.0029(19) 0.0020(17) 0.000 0.0007(15) 0.000 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' Eu Eu -0.1578 3.6682 '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 Eu O2 . 2_556 89.02(17) ? O2 Eu O3 . 2_556 71.68(13) ? O2 Eu O3 2_556 2_556 78.37(14) ? O2 Eu O3 . . 78.37(14) ? O2 Eu O3 2_556 . 71.68(13) ? O3 Eu O3 2_556 . 137.59(18) ? O2 Eu O2 . 8 150.82(13) ? O2 Eu O2 2_556 8 68.61(14) ? O3 Eu O2 2_556 8 118.95(13) ? O3 Eu O2 . 8 76.93(13) ? O2 Eu O2 . 7 68.61(14) ? O2 Eu O2 2_556 7 150.82(13) ? O3 Eu O2 2_556 7 76.93(13) ? O3 Eu O2 . 7 118.95(13) ? O2 Eu O2 8 7 138.23(16) ? O2 Eu O1 . . 125.93(13) ? O2 Eu O1 2_556 . 79.69(13) ? O3 Eu O1 2_556 . 54.27(11) ? O3 Eu O1 . . 142.26(11) ? O2 Eu O1 8 . 69.92(12) ? O2 Eu O1 7 . 98.01(12) ? O2 Eu O1 . 2_556 79.69(13) ? O2 Eu O1 2_556 2_556 125.93(13) ? O3 Eu O1 2_556 2_556 142.26(11) ? O3 Eu O1 . 2_556 54.27(11) ? O2 Eu O1 8 2_556 98.01(12) ? O2 Eu O1 7 2_556 69.92(12) ? O1 Eu O1 . 2_556 146.77(18) ? O2 Eu O1 . 6_665 141.85(12) ? O2 Eu O1 2_556 6_665 120.15(10) ? O3 Eu O1 2_556 6_665 133.93(12) ? O3 Eu O1 . 6_665 87.70(12) ? O2 Eu O1 8 6_665 51.94(10) ? O2 Eu O1 7 6_665 88.41(10) ? O1 Eu O1 . 6_665 85.88(8) ? O1 Eu O1 2_556 6_665 63.58(13) ? O2 Eu O1 . 5_566 120.15(10) ? O2 Eu O1 2_556 5_566 141.85(12) ? O3 Eu O1 2_556 5_566 87.70(12) ? O3 Eu O1 . 5_566 133.93(12) ? O2 Eu O1 8 5_566 88.41(10) ? O2 Eu O1 7 5_566 51.94(10) ? O1 Eu O1 . 5_566 63.58(13) ? O1 Eu O1 2_556 5_566 85.88(8) ? O1 Eu O1 6_665 5_566 50.73(14) ? O2 Eu B1 . 8 159.05(14) ? O2 Eu B1 2_556 8 93.25(11) ? O3 Eu B1 2_556 8 129.16(12) ? O3 Eu B1 . 8 82.58(13) ? O2 Eu B1 8 8 24.70(11) ? O2 Eu B1 7 8 114.42(11) ? O1 Eu B1 . 8 74.90(12) ? O1 Eu B1 2_556 8 82.15(12) ? O1 Eu B1 6_665 8 27.32(10) ? O1 Eu B1 5_566 8 68.49(10) ? O2 Eu B1 . 7 93.25(11) ? O2 Eu B1 2_556 7 159.05(15) ? O3 Eu B1 2_556 7 82.58(13) ? O3 Eu B1 . 7 129.16(13) ? O2 Eu B1 8 7 114.42(11) ? O2 Eu B1 7 7 24.70(11) ? O1 Eu B1 . 7 82.15(12) ? O1 Eu B1 2_556 7 74.90(12) ? O1 Eu B1 6_665 7 68.49(10) ? O1 Eu B1 5_566 7 27.32(10) ? B1 Eu B1 8 7 92.01(17) ? O2 B1 O3 . 5_656 126.6(4) y O2 B1 O1 . 3_544 116.7(4) y O3 B1 O1 5_656 3_544 116.7(4) y O3 B2 O3 2_656 . 117.6(5) y O3 B2 O1 2_656 2_556 113.1(2) y O3 B2 O1 . 2_556 102.5(2) y O3 B2 O1 2_656 1_655 102.5(2) y O3 B2 O1 . 1_655 113.1(2) y O1 B2 O1 2_556 1_655 107.9(5) y 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 Eu O2 . 2.338(3) y Eu O2 2_556 2.338(3) ? Eu O3 2_556 2.492(4) ? Eu O3 . 2.492(4) y Eu O2 8 2.499(3) ? Eu O2 7 2.499(3) y Eu O1 . 2.518(4) y Eu O1 2_556 2.518(4) ? Eu O1 6_665 2.789(4) ? Eu O1 5_566 2.789(4) y Eu B1 8 3.082(4) ? Eu B1 7 3.082(4) ? B1 O1 3_544 1.415(5) y B1 O2 . 1.322(6) y B1 O3 5_656 1.388(6) y B2 O1 1_655 1.478(5) y B2 O3 2_656 1.451(5) y