#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002907.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_2002907 _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 54 _journal_year 1998 _journal_page_first 635 _journal_page_last 644 _publ_section_title ; An Investigation of the Cs(x)Rb(1-x)TiOAsO4 Series, Part I: Crystal Structural Analysis and Pseudo-symmetry ; loop_ _publ_author_name 'Womersley, M N, Thomas, P A' 'Corker, D L' _chemical_name_systematic ; Cs(0.05)Rb(0.95)TiOAsO4 ; _chemical_formula_moiety 'Rb1.86 Cs0.14 Ti2 As2 O10 ' _chemical_formula_sum 'As2 Cs0.14 O10 Rb1.86 Ti2 ' _chemical_formula_weight 583.04 _chemical_melting_point ? _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'P n a 21 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x+1/2,y+1/2,z+1/2' 'x+1/2,-y+1/2,z' '-x,-y,z+1/2' _cell_length_a 13.2691(6) _cell_length_b 6.6848(4) _cell_length_c 10.7629(6) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 954.7(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 102 _cell_measurement_theta_min 35 _cell_measurement_theta_max 40 _cell_measurement_temperature 293 _exptl_crystal_description 'sphere ' _exptl_crystal_colour 'Colourless ' _exptl_crystal_size_rad 0.063(2) _exptl_crystal_density_diffrn 4.06 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1058.15 _exptl_absorpt_coefficient_mu 18.26 _exptl_absorpt_correction_type 'spherical' _exptl_absorpt_correction_T_min 0.1535 _exptl_absorpt_correction_T_max 0.2083 _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ' Stoe Stadi-4 ' _diffrn_reflns_number 9672 _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 35.00 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 3 _diffrn_standards_interval_count 80 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _reflns_number_total 4216 _reflns_number_observed 1973 _reflns_observed_criterion I>3.00\s(I) _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_obs 0.0206 _refine_ls_wR_factor_obs 0.0213 _refine_ls_goodness_of_fit_obs 1.0901 _refine_ls_number_reflns 1973 _refine_ls_number_parameters 149 _refine_ls_weighting_scheme 'calc' _refine_ls_weighting_details ;w = 1/\s^2^(F~o~) ; _refine_ls_shift/esd_max 0.027363 _refine_diff_density_max 2.36 _refine_diff_density_min -1.35 _refine_ls_extinction_method 'Larsen (1970)' _refine_ls_extinction_coef 36.3(9) _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.000(10) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Rb ' -0.9393 2.9676 'International_Tables_Vol_IV_Table_2.2B' 'Cs ' -0.3680 2.1192 'International_Tables_Vol_IV_Table_2.2B' 'Ti ' 0.2776 0.4457 'International_Tables_Vol_IV_Table_2.2B' 'As ' 0.0499 2.0058 'International_Tables_Vol_IV_Table_2.2B' 'O ' 0.0106 0.0060 'International_Tables_Vol_IV_Table_2.2B' ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; ; CAMERON (Watkin, Prout & Pearce, 1996) ; ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Rb1 0.38307(5) 0.78219(9) 0.67307(7) 0.0218 Uani 0.974(7) Rb2 0.10878(4) 0.69238(9) 0.92528(6) 0.0181 Uani 0.890(7) Cs1 0.38307(5) 0.78219(9) 0.67307(7) 0.0218 Uani 0.026(7) Cs2 0.10878(4) 0.69238(9) 0.92528(6) 0.0181 Uani 0.110(7) Ti1 0.37370(6) 0.5039(2) 0.00230(10) 0.0053 Uani 1.0000 Ti2 0.24924(9) 0.2686(2) 0.75170(10) 0.0055 Uani 1.0000 As1 0.49996(6) 0.32833(7) 0.74470(8) 0.0049 Uani 1.0000 As2 0.17996(4) 0.50400(10) 0.49043(7) 0.0055 Uani 1.0000 O1 0.4875(4) 0.4890(8) 0.8624(4) 0.0122 Uani 1.0000 O2 0.9895(4) 0.9619(9) 0.1124(4) 0.0116 Uani 1.0000 O3 0.3956(3) 0.1878(6) 0.7221(4) 0.0096 Uani 1.0000 O4 0.8992(3) 0.6774(7) 0.2637(5) 0.0091 Uani 1.0000 O5 0.7179(4) 0.5491(8) 0.3613(4) 0.0090 Uani 1.0000 O6 0.2178(4) 0.0557(9) 0.6114(4) 0.0106 Uani 1.0000 O7 0.1100(4) 0.3027(6) 0.4545(4) 0.0100 Uani 1.0000 O8 0.6072(4) 0.7971(6) 0.5222(5) 0.0122 Uani 1.0000 O9 0.2575(4) 0.5433(8) 0.3685(4) 0.0093 Uani 1.0000 O10 0.7577(4) 0.0430(8) 0.6095(5) 0.0125 Uani 1.0000 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 0.0216(3) 0.0096(3) 0.0342(4) 0.0032(2) -0.0084(3) -0.0038(3) Rb2 0.0117(3) 0.0165(3) 0.0262(3) 0.0033(2) -0.0007(2) -0.0020(2) Cs1 0.0216(3) 0.0096(3) 0.0342(4) 0.0032(2) -0.0084(3) -0.0038(3) Cs2 0.0117(3) 0.0165(3) 0.0262(3) 0.0033(2) -0.0007(2) -0.0020(2) Ti1 0.0053(3) 0.0064(3) 0.0043(3) -0.0006(5) 0.0003(3) 0.0001(4) Ti2 0.0053(3) 0.0069(4) 0.0041(4) -0.0003(3) -0.0010(3) -0.0006(4) As1 0.0037(2) 0.0063(2) 0.0048(2) -0.0001(2) 0.0007(2) -0.0005(3) As2 0.0064(2) 0.0049(2) 0.0052(2) 0.0000(3) -0.0005(3) 0.0004(2) O1 0.011(2) 0.016(2) 0.010(2) -0.004(2) 0.0040(10) -0.006(2) O2 0.009(2) 0.012(2) 0.014(2) 0.001(2) -0.003(2) 0.005(2) O3 0.006(2) 0.007(2) 0.017(2) -0.001(2) -0.001(2) 0.000(2) O4 0.002(2) 0.012(2) 0.014(2) -0.002(2) 0.001(2) 0.001(2) O5 0.004(2) 0.012(2) 0.011(2) 0.000(2) 0.0020(10) 0.005(2) O6 0.013(2) 0.014(2) 0.005(2) -0.003(2) -0.0020(10) 0.001(2) O7 0.012(2) 0.005(2) 0.013(2) -0.003(2) -0.002(2) -0.001(2) O8 0.013(2) 0.005(2) 0.019(2) -0.002(2) 0.007(2) 0.000(2) O9 0.013(2) 0.012(2) 0.002(2) 0.000(2) 0.0040(10) 0.0030(10) O10 0.013(3) 0.012(2) 0.012(2) 0.009(2) -0.006(2) -0.005(2)