data_2002914 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1998 _journal_volume B54 _journal_page_first 645 _journal_page_last 651 _publ_section_title ; An Investigation of the Cs(x)Rb(1-x)TiOAsO4 Series, Part II: The problems of Interpretation of Residual Electron Densities in a Polar Space Group. ; loop_ _publ_author_name 'Thomas, P. A.' 'Womersley, M. N.' _chemical_name_systematic ; Cs(0.9)Rb(0.1)TiOAsO4 ; _chemical_formula_sum 'As2 Cs1.80 O10 Rb0.16 Ti2' _chemical_formula_weight 661.96 _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 13.466(3) _cell_length_b 6.8370(8) _cell_length_c 10.704(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 985.5(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 119 _cell_measurement_theta_min 0 _cell_measurement_theta_max 28 _cell_measurement_temperature 293(2) _exptl_crystal_description 'sphere' _exptl_crystal_colour 'Colourless ' _exptl_crystal_size_rad 0.087(5) _exptl_crystal_density_diffrn 4.45 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1186 _exptl_absorpt_coefficient_mu 15.86 _exptl_absorpt_correction_type 'spherical' _exptl_absorpt_correction_T_min 0.1388 _exptl_absorpt_correction_T_max 0.1733 _diffrn_ambient_temperature 293(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device ' Siemens SMART CCD ' _diffrn_measurement_method 'Area detector' _diffrn_detector_area_resol_mean 512 _diffrn_reflns_number 23595 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_av_sigmaI/netI 0.0375 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 41 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 100 _diffrn_standards_interval_count 23595 _diffrn_standards_interval_time 3600 _diffrn_standards_decay_% 0 _reflns_number_total 6358 _reflns_number_observed 6043 _reflns_observed_criterion I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0306 _refine_ls_R_factor_obs 0.0279 _refine_ls_wR_factor_all 0.0591 _refine_ls_wR_factor_obs 0.0579 _refine_ls_goodness_of_fit_all 1.123 _refine_ls_goodness_of_fit_obs 1.128 _refine_ls_restrained_S_all 1.123 _refine_ls_restrained_S_obs 1.128 _refine_ls_number_reflns 6358 _refine_ls_number_parameters 157 _refine_ls_number_restraints 0 _refine_ls_weighting_scheme 'calc' _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + 1.3813P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_shift/esd_max -0.010 _refine_ls_shift/esd_mean 0.002 _refine_diff_density_max 2.420 _refine_diff_density_min -1.803 _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_extinction_coef 0.0110(2) _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.0 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' ;CAMERON (Watkin, Prout & Pearce, 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Rb1 0.38616(2) 0.78457(3) 0.3592(2) 0.02107(6) Uani d P 0.15 . Rb Cs1 0.38616(2) 0.78457(3) 0.3592(2) 0.02107(6) Uani d P 0.78 . Cs Cs2 0.10987(2) 0.69479(4) 0.1015(2) 0.01515(5) Uani d P 0.86 . Cs Ti1 0.37255(3) 0.50199(8) 0.0094(3) 0.00692(7) Uani d . 1 . Ti Ti2 0.25167(4) 0.26521(7) 0.2612(3) 0.00651(6) Uani d . 1 . Ti As1 0.50134(2) 0.32636(4) 0.2662(3) 0.00609(4) Uani d . 1 . As As2 0.17813(2) 0.50065(4) 0.5207(3) 0.00661(4) Uani d . 1 . As O1 0.4860(2) 0.4758(4) 0.1449(3) 0.0132(4) Uani d . 1 . O O2 0.5151(2) 0.4621(4) 0.3968(3) 0.0126(4) Uani d . 1 . O O3 0.3979(2) 0.1903(3) 0.2920(3) 0.0101(3) Uani d . 1 . O O4 0.6028(2) 0.1842(4) 0.2460(3) 0.0117(4) Uani d . 1 . O O5 0.2158(2) 0.9418(4) 0.6504(3) 0.0107(3) Uani d . 1 . O O6 0.2179(2) 0.0557(3) 0.4012(3) 0.0102(3) Uani d . 1 . O O7 0.1118(2) 0.2998(3) 0.5576(3) 0.0119(3) Uani d . 1 . O O8 0.1105(2) 0.6991(3) 0.4841(3) 0.0134(4) Uani d . 1 . O O9 0.2534(2) 0.5464(4) 0.6442(3) 0.0117(4) Uani d . 1 . O O10 0.2565(2) 0.4497(4) 0.4021(3) 0.0120(4) Uani d . 1 . O Cs3 0.3888 0.8061 0.4027 0.015 Uiso d P 0.0585(12) . Cs Cs4 0.1115 0.7132 0.1304 0.015 Uiso d P 0.104(2) . Cs 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 0.01692(10) 0.00888(8) 0.0374(2) 0.00319(7) 0.00635(10) 0.00282(10) Cs1 0.01692(10) 0.00888(8) 0.0374(2) 0.00319(7) 0.00635(10) 0.00282(10) Cs2 0.01097(8) 0.01190(8) 0.02257(12) 0.00298(6) 0.00188(8) 0.00204(9) Ti1 0.00646(13) 0.0086(2) 0.0056(2) -0.00019(15) -0.00018(12) 0.00121(14) Ti2 0.00664(13) 0.00719(15) 0.00569(14) -0.00028(12) 0.00095(13) -0.00005(14) As1 0.00509(8) 0.00691(9) 0.00627(8) -0.00011(8) -0.00075(7) 0.00016(9) As2 0.00753(9) 0.00602(9) 0.00627(8) -0.00017(9) 0.00024(9) -0.00055(8) O1 0.0121(9) 0.0152(10) 0.0125(9) -0.0025(8) -0.0039(7) 0.0079(8) O2 0.0102(8) 0.0151(9) 0.0126(9) 0.0033(8) -0.0042(7) -0.0059(7) O3 0.0061(7) 0.0109(8) 0.0133(9) -0.0007(6) 0.0016(6) 0.0024(7) O4 0.0057(7) 0.0121(8) 0.0173(10) 0.0013(6) -0.0005(6) -0.0030(7) O5 0.0088(8) 0.0127(9) 0.0106(8) -0.0015(7) -0.0017(6) 0.0036(7) O6 0.0094(8) 0.0111(8) 0.0100(8) 0.0007(7) 0.0031(6) 0.0022(7) O7 0.0138(9) 0.0089(8) 0.0130(9) -0.0017(7) 0.0036(7) -0.0008(7) O8 0.0153(9) 0.0080(8) 0.0170(10) 0.0023(7) -0.0050(8) 0.0007(7) O9 0.0114(9) 0.0140(9) 0.0097(8) 0.0047(8) -0.0036(7) -0.0048(7) O10 0.0137(9) 0.0123(9) 0.0101(8) -0.0034(7) 0.0040(7) -0.0040(7)