#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100916.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_1100916 loop_ _publ_author_name 'Fabry, Jan' 'Zikmund, Zdenek' 'Kania, Antoni' 'Petricek, Vaclav' _publ_section_title ; Structural study of AgNbO~3~ at room temperature ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 916 _journal_page_last 918 _journal_paper_doi 10.1107/S0108270100006806 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac 'Ag Nb O3' _chemical_formula_moiety 'Ag Nb O3' _chemical_formula_structural 'Ag Nb O3' _chemical_formula_sum 'Ag Nb O3' _chemical_formula_weight 248.77 _chemical_name_systematic ; silver niobate ; _space_group_IT_number 57 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2c 2b' _symmetry_space_group_name_H-M 'P b c m' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 5.5462(3) _cell_length_b 5.6028(4) _cell_length_c 15.6365(13) _cell_measurement_reflns_used 50 _cell_measurement_temperature 292.0(10) _cell_measurement_theta_max 33 _cell_measurement_theta_min 5 _cell_volume 485.90(6) _diffrn_measurement_device 'Hilger & Watts' _diffrn_measurement_method \w/2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .025 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 5156 _diffrn_reflns_theta_full 30 _diffrn_reflns_theta_max 30 _diffrn_standards_decay_% 7.0 _diffrn_standards_interval_count 30 _diffrn_standards_interval_time ? _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 12.492 _exptl_absorpt_correction_T_max .356 _exptl_absorpt_correction_T_min .130 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(Templeton & Templeton, 1978)' _exptl_crystal_colour 'light brown' _exptl_crystal_density_diffrn 6.799 _exptl_crystal_density_meas ? _exptl_crystal_density_method . _exptl_crystal_description prism _exptl_crystal_F_000 896 _exptl_crystal_size_max .31 _exptl_crystal_size_mid .17 _exptl_crystal_size_min .09 _refine_diff_density_max 1.20 _refine_diff_density_min -3.65 _refine_ls_extinction_coef .000228(4) _refine_ls_extinction_method 'type II (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_all 2.69 _refine_ls_goodness_of_fit_ref 2.84 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type fullcycle _refine_ls_number_constraints 0 _refine_ls_number_parameters 52 _refine_ls_number_reflns 1689 _refine_ls_R_factor_gt .034 _refine_ls_shift/su_max .01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = (\s^2^(F~o~)+0.0001(F~o~)^2^)^-1^' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .053 _reflns_number_gt 1497 _reflns_number_total 1689 _reflns_threshold_expression I>3\s(I) _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = (\s^2^(F~o~)+0.0001(F~o~)^2^)^-1^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = (\s^2^(F~o~)+0.0001(F~o~)^2^)^-1^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 1100916 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, y, -z+1/2' '-x, y+1/2, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '-x, -y, z+1/2' 'x, -y+1/2, -z' 'x, -y+1/2, z+1/2' loop_ _atom_site_U_iso_or_equiv _atom_site_label _atom_site_fract_z _atom_site_fract_x _atom_site_fract_y _atom_site_adp_type _atom_site_occupancy _atom_site_type_symbol .01280(10) Ag1 0.75 .75770(3) 0.22738(7) Uani 1 Ag .01280(10) Ag2 0.5 .75550(3) 0.25 Uani 1 Ag .00590(10) Nb 0.625014(8) .74525(2) 0.72338(7) Uani 1 Nb .0090(4) O1 0.75 .6978(2) 0.7664(2) Uani 1 O .0095(4) O2 0.5 .8043(2) 0.75 Uani 1 O .0088(3) O3 0.61132(6) .4662(2) 0.5364(2) Uani 1 O .0092(3) O4 0.63865(7) -.0334(2) 0.4727(2) Uani 1 O loop_ _atom_site_aniso_label _atom_site_aniso_U_22 _atom_site_aniso_U_11 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Ag1 .0123(2) .0128(2) .0133(2) -.00211(4) .0000 .0000 Ag Ag2 .01410(10) .0113(2) .0130(2) .0000 .0000 .00107(7) Ag Nb .0040(2) .0051(2) .0085(2) -.00014(3) -.00061(4) .00031(4) Nb O1 .0119(7) .0118(6) .0031(7) .0009(4) .0000 .0000 O O2 .0127(6) .0100(6) .0059(7) .0000 .0000 .0004(4) O O3 .0084(5) .0064(4) .0115(5) -.0033(3) -.0013(3) .0014(3) O O4 .0077(5) .0086(4) .0114(5) .0030(3) .0010(3) .0013(3) O loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag -.897 1.102 International_Tables_vol_IV_Table_2.2A_and_2.3.1 Nb -2.073 .622 International_Tables_vol_IV_Table_2.2A_and_2.3.1 O .011 .006 International_Tables_vol_IV_Table_2.2A_and_2.3.1