#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006096.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_2006096 loop_ _publ_author_name 'Largeau, E.' 'El-Ghozzi, M.' 'M\'etin, J.' 'Avignant, D.' _publ_section_title ; \b-BaTbF~6~ ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 530 _journal_page_last 532 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'Ba F6 Tb' _chemical_formula_weight 410.25 _space_group_IT_number 67 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2a 2' _symmetry_space_group_name_H-M 'C m m a' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.7610(10) _cell_length_b 11.513(3) _cell_length_c 5.5234(9) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 19 _cell_measurement_theta_min 6 _cell_volume 493.53(16) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'ORTEP (Johnson, 1965)' _computing_structure_refinement MolEN _computing_structure_solution MolEN _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 888 _diffrn_reflns_theta_max 40 _diffrn_standards_decay_% 1.2 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 22.75 _exptl_absorpt_correction_T_max 0.321 _exptl_absorpt_correction_T_min 0.211 _exptl_absorpt_correction_type '\y scan (North, Phillips & Mathews, 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 5.523 _exptl_crystal_description prismatic _exptl_crystal_F_000 700 _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.05 _refine_diff_density_max '2.358 e \%A^-3^ (close to Tb)' _refine_diff_density_min '-2.797 e \%A^-3^ (close to Tb)' _refine_ls_extinction_coef 'g = 6.6(2) x 10^-7^' _refine_ls_extinction_method '|F~c~| = |F~o~|(1 + gI~c~) (Stout & Jensen, 1968)' _refine_ls_goodness_of_fit_obs 1.615 _refine_ls_number_parameters 24 _refine_ls_number_reflns 769 _refine_ls_R_factor_obs 0.026 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ; w = 1.0 for F~o~<0.8F~o~(max), w = [0.8F~o~(max)/F~o~]^-2^ for F~o~>=0.8F~o~(max) ; _refine_ls_wR_factor_obs 0.030 _reflns_number_observed 779 _reflns_number_total 888 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file br1157.cif _[local]_cod_data_source_block global _[local]_cod_chemical_formula_sum_orig 'Ba Tb F6' _cod_original_cell_volume 493.57(17) _cod_database_code 2006096 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x,-y,-z -x,y,z 1/2-x,y,-z 1/2+x,-y,z 1/2-x,-y,z 1/2+x,y,-z 1/2+x,1/2+y,z 1/2-x,1/2-y,-z 1/2+x,1/2-y,-z 1/2-x,1/2+y,z -x,1/2+y,-z x,1/2-y,z -x,1/2-y,z x,1/2+y,-z 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 Ba 0.00740(10) 0.00990(10) 0.00950(10) 0 0 0 Tb 0.00365(9) 0.00710(10) 0.00690(10) 0 0 0 F(1) 0.0080(10) 0.021(2) 0.020(2) 0 0 0.0090(10) F(2) 0.0130(10) 0.0230(10) 0.0250(10) 0.0030(10) -0.0030(10) 0.0110(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ba 0 0.25 0.44358(9) 0.00895(6) Tb 0.25 0 0 0.00589(5) F(1) 0 0.4300(4) 0.1557(8) 0.0162(7) F(2) 0.3060(4) 0.3719(3) 0.2541(6) 0.0205(5) 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 F(1) Ba F(1) . 14_555 105.00(10) no F(1) Ba F(2) . . 53.60(6) no F(1) Ba F(2) . 10_556 143.48(7) no F(1) Ba F(1) . 14_555 99.30(8) no F(1) Ba F(1) . 5_556 87.9(2) no F(2) Ba F(2) . 10_556 91.05(9) no F(2) Ba F(2) . 4_555 107.20(8) no F(2) Ba F(2) . 11_456 158.85(9) no F(2) Ba F(2) . 5_556 60.94(9) no F(2) Ba F(2) . 14_555 56.82(9) no F(2) Ba F(2) . 8_456 115.38(9) no F(2) Ba F(2) . 15_555 138.45(9) no F(2) Ba F(2) 10_556 11_455 69.20(10) no F(2) Ba F(2) 10_556 5_556 64.00(10) no F(2) Ba F(2) 10_556 8_456 102.00(10) no F(1) Tb F(1) 10_554 9_545 62.50(10) no F(1) Tb F(1) 13_544 9_545 138.40(10) no F(1) Tb F(1) 14_555 9_545 135.50(10) no F(1) Tb F(2) 9_545 10_554 133.30(10) no F(1) Tb F(2) 9_545 12_545 70.80(10) no F(1) Tb F(2) 9_545 14_555 79.50(10) no F(1) Tb F(2) 9_545 16_544 80.00(10) no F(2) Tb F(2) 10_554 12_545 155.90(10) no F(2) Tb F(2) 10_554 14_555 89.80(10) no F(2) Tb F(2) 10_554 16_544 95.30(10) no 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 Ba Ba 8_556 3.93040(10) yes Ba Tb . 4.2489(3) yes Ba F(1) . 2.613(4) yes Ba F(2) 5_556 2.651(4) yes Ba F(2) . 2.951(3) yes Tb Tb 2_555 3.88070(10) yes Tb F(1) 1. 2.271(2) yes Tb F(2) 10_555 2.081(3) yes F(1) F(1) 2_565 2.356(7) yes F(1) F(2) . 2.527(3) yes F(1) F(2) 5_555 2.800(5) yes F(1) F(2) 7_565 2.786(5) yes