#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/21/2102159.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_2102159 loop_ _publ_author_name 'Streltsov, Victor A.' 'Nordborg, Jenni' 'Albertsson, J\"orgen' _publ_section_title ; Synchrotron X-ray analysis of RbTiOAsO~4~ ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 785 _journal_page_last 792 _journal_paper_doi 10.1107/S0108768100006285 _journal_volume 56 _journal_year 2000 _chemical_formula_structural 'Rb Ti O As O4' _chemical_formula_sum 'As O5 Rb Ti' _chemical_formula_weight 288.27 _space_group_IT_number 33 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _audit_creation_method from_xtal_archive_file_using_CIFIO _cell_angle_alpha 90.000(8) _cell_angle_beta 90.000(8) _cell_angle_gamma 90.000(8) _cell_formula_units_Z 8 _cell_length_a 13.2352(11) _cell_length_b 6.6666(7) _cell_length_c 10.7483(9) _cell_measurement_reflns_used 12 _cell_measurement_temperature 293 _cell_measurement_theta_max 50.782 _cell_measurement_theta_min 42.458 _cell_volume 948.36(15) _computing_cell_refinement bl14a _computing_data_collection bl14a _computing_data_reduction 'xtal DIFDAT ADDREF SORTRF ABSORB' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO xd' _computing_structure_refinement 'xtal CRYLSQ xd' _computing_structure_solution xtal _diffrn_ambient_temperature 293 _diffrn_measurement_device_type bl14a_4-circle _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator si(111) _diffrn_radiation_source photon_factory_bl14a _diffrn_radiation_type synchrotron_xray_vertical_wiggler _diffrn_radiation_wavelength .75 _diffrn_reflns_av_R_equivalents .0541 _diffrn_reflns_av_sigmaI/netI .0395 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 46432 _diffrn_reflns_theta_max 60 _diffrn_reflns_theta_min 3.25 _diffrn_standards_decay_% 8.8 _diffrn_standards_interval_count 94 _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 21.09 _exptl_absorpt_correction_T_max .4943 _exptl_absorpt_correction_T_min .3437 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details 'Alcock (1974)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 4.038 _exptl_crystal_description Rectangular _exptl_crystal_F_000 1056 _exptl_crystal_size_max .064 _exptl_crystal_size_mid .058 _exptl_crystal_size_min .040 _refine_ls_abs_structure_details 'Flack xabs refined' _refine_ls_abs_structure_Flack .424(3) _refine_ls_extinction_coef 289E2(12) _refine_ls_extinction_method 'Becker-Coppens Gaussian' _refine_ls_goodness_of_fit_all 1.22 _refine_ls_goodness_of_fit_ref 1.22 _refine_ls_matrix_type full _refine_ls_number_parameters 533 _refine_ls_number_reflns 5982 _refine_ls_R_factor_all .0179 _refine_ls_R_factor_gt .0179 _refine_ls_shift/su_max .01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/\s^2^(F) _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .0152 _refine_ls_wR_factor_ref .0152 _reflns_number_gt 5982 _reflns_number_total 6310 _reflns_threshold_expression 'F^2^ > 0' _cod_data_source_file os0048.cif _cod_data_source_block RoomT _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/\s^2^(F)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_formula_sum 'Rb Ti O As O4' _cod_database_code 2102159 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2+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 Rb1 .02131(9) .00722(6) .02104(12) .00289(5) -.00609(11) -.00211(9) Rb2 .01048(8) .01382(10) .01740(17) .00368(6) -.00058(12) -.00088(10) Rb3 .0159(5) .0073(5) .0181(8) .0028(3) -.0055(7) -.0020(6) Rb4 .0107(5) .0065(4) .0147(9) .0019(3) .0010(7) -.0006(6) Ti1 .00519(5) .00489(5) .00490(5) -.00005(5) .00018(4) -.00091(5) Ti2 .00502(4) .00500(5) .00473(5) -.00028(5) -.00064(5) .00014(5) As1 .00378(3) .00446(3) .00510(3) -.00004(3) .00065(2) -.00029(3) As2 .00624(3) .00344(3) .00513(3) -.00027(3) -.00029(3) .00061(2) O1 .0100(3) .0117(3) .0105(3) -.0033(2) .0038(2) -.0062(2) O2 .0087(3) .0117(3) .0091(2) .0020(2) .0031(2) .0047(2) O3 .0058(2) .0073(2) .0127(3) -.0015(2) .0005(2) -.0019(2) O4 .0048(2) .0088(2) .0138(3) .0011(2) -.0005(2) .0024(2) O11 .0082(2) .0090(2) .0078(2) .0005(2) -.0027(2) -.0031(2) O12 .0092(3) .0092(3) .0085(2) .0005(2) -.0031(2) -.0022(2) O5 .0116(3) .0048(2) .0119(3) -.0018(2) -.0039(2) .0007(2) O6 .0123(3) .0053(2) .0139(3) .0009(2) .0038(2) -.0003(2) O7 .0106(3) .0103(3) .0090(2) .0032(2) .0031(2) .0045(2) O8 .0117(3) .0110(3) .0081(2) -.0039(2) -.0043(2) .0044(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Rb1 .38246(4) .78159(6) .70236(3) .017 Rb2 .10885(6) .69335(10) .95521(4) .014 Rb3 .3871(2) .7878(4) .6741(2) .014 Rb4 .1110(4) .6983(5) .9340(3) .011 Ti1 .373747(13) .50505(3) 1.027988(17) .005 Ti2 .248776(15) .26999(3) .777903(18) .005 As1 .499652(9) .328210(14) .770681(13) .004 As2 .179890(7) .505071(17) .516443(11) .005 O1 .48731(8) .48947(16) .88714(9) .011 O2 .51039(7) .46126(15) .63784(8) .010 O3 .39509(6) .18744(14) .74880(9) .009 O4 .60025(6) .17655(14) .79062(9) .009 O11 .28160(7) .45211(14) .88764(8) .008 O12 .21791(7) .05542(14) .63748(8) .009 O5 .10983(8) .30341(13) .48072(9) .009 O6 .10713(8) .70414(13) .54832(10) .010 O7 .25824(8) .54470(15) .39454(9) .010 O8 .25779(8) .45857(15) .63651(8) .010 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Rb Rb -1.623 3.2461 'Clementi & Roetti (1974)' Ti Ti .26471 .495117 'Clementi & Roetti (1974)' As As -.147217 2.204 'Clementi & Roetti (1974)' O O .009277 .006775 'Clementi & Roetti (1974)' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0 20 0 0 -20 0 12 0 0 -12 0 24 0 0 -24 0 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rb1 Rb3 1_555 1_555 .312(3) yes Rb2 Rb3 1_555 3_545 3.585(3) yes Rb2 Rb4 1_555 1_555 .233(4) yes Rb3 Rb4 1_555 3_554 3.762(4) yes Ti1 O1 1_555 1_555 2.1358(9) yes Ti1 O2 1_555 2_665 1.9484(9) yes Ti1 O11 1_555 1_555 1.9716(8) yes Ti1 O12 1_555 3_555 1.7232(8) yes Ti1 O5 1_555 3_555 2.0644(9) yes Ti1 O6 1_555 3_545 2.0337(8) yes Ti2 O3 1_555 1_555 2.0374(9) yes Ti2 O4 1_555 4_455 2.0025(8) yes Ti2 O11 1_555 1_555 1.7476(8) yes Ti2 O12 1_555 1_555 2.1192(9) yes Ti2 O7 1_555 3_545 1.9586(9) yes Ti2 O8 1_555 1_555 1.9760(9) yes As1 O1 1_555 1_555 1.6581(8) yes As1 O2 1_555 1_555 1.6869(8) yes As1 O3 1_555 1_555 1.6885(9) yes As1 O4 1_555 1_555 1.6855(8) yes As2 O5 1_555 1_555 1.6777(9) yes As2 O6 1_555 1_555 1.6751(9) yes As2 O7 1_555 1_555 1.6917(9) yes As2 O8 1_555 1_555 1.6806(9) yes