#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/27/2102799.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_2102799 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Schwendtner, Karolina' 'Kolitsch, Uwe' _publ_section_title ; Octahedral As in M^+^ arsenates -- architecture and seven new members ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 205 _journal_page_last 215 _journal_volume 63 _journal_year 2007 _chemical_formula_structural 'Cs1 As3 O8' _chemical_formula_sum 'As3 Cs O8' _[local]_cod_chemical_formula_sum_orig 'As3 Cs1 O8' _chemical_formula_weight 485.67 _chemical_name_common 'cesium arsenate' _chemical_name_systematic 'cesium arsenate(V)' _symmetry_cell_setting monoclinic _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 112.70(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.515(2) _cell_length_b 11.690(2) _cell_length_c 7.595(2) _cell_measurement_reflns_used 1602 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 34.972 _cell_measurement_theta_min 2.037 _cell_volume 697.5(3) _computing_cell_refinement 'HKL SCALEPACK (Otwinowski & Minor 1997)' _computing_data_collection 'COLLECT (Nonius, 2003)' _computing_data_reduction 'HKL DENZO, SCALEPACK (Otwinowski & Minor, 1997)' _computing_publication_material 'DIAMOND (Pennington, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0131 _diffrn_reflns_av_sigmaI/netI 0.0181 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 3021 _diffrn_reflns_theta_full 34.94 _diffrn_reflns_theta_max 34.94 _diffrn_reflns_theta_min 3.12 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 19.442 _exptl_absorpt_correction_T_max 0.3431 _exptl_absorpt_correction_T_min 0.2466 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _exptl_crystal_colour colorless-white _exptl_crystal_density_diffrn 4.625 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'large strongly distorted octahedra' _exptl_crystal_F_000 872 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.07 _refine_diff_density_max 2.176 _refine_diff_density_min -2.130 _refine_ls_extinction_coef 0.0076(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 57 _refine_ls_number_reflns 1540 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.0225 _refine_ls_R_factor_gt 0.0201 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+3.3231P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0526 _refine_ls_wR_factor_ref 0.0537 _reflns_number_gt 1433 _reflns_number_total 1540 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sn5044.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy Cs Cs1 1.0000 0.57459(2) 0.7500 0.02180(8) Uani d S 1 As As1 0.5000 0.56900(2) 0.2500 0.00481(7) Uani d S 1 As As2 0.62239(3) 0.326966(17) 0.42861(3) 0.00536(7) Uani d . 1 O O1 0.3863(2) 0.65781(14) 0.3296(2) 0.0099(3) Uani d . 1 O O2 0.6407(2) 0.48988(14) 0.4274(2) 0.0092(3) Uani d . 1 O O3 0.60382(19) 0.32503(13) 0.1801(2) 0.0072(3) Uani d . 1 O O4 0.85059(19) 0.32647(12) 0.5311(2) 0.0063(2) Uani d . 1 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 Cs1 0.02409(12) 0.02356(13) 0.02206(12) 0.000 0.01365(9) 0.000 As1 0.00600(12) 0.00404(12) 0.00509(12) 0.000 0.00292(9) 0.000 As2 0.00536(10) 0.00538(10) 0.00547(10) 0.00094(6) 0.00223(7) 0.00022(6) O1 0.0127(7) 0.0117(6) 0.0069(6) 0.0066(5) 0.0055(5) 0.0018(5) O2 0.0095(6) 0.0063(6) 0.0089(6) 0.0005(5) 0.0003(5) 0.0015(5) O3 0.0049(6) 0.0105(6) 0.0060(6) -0.0003(4) 0.0017(5) 0.0001(5) O4 0.0053(6) 0.0037(6) 0.0103(6) 0.0000(4) 0.0035(5) 0.0003(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Cs1 O4 6_566 3.1001(17) Cs1 O4 5_766 3.1001(17) Cs1 O2 . 3.249(2) Cs1 O2 2_756 3.249(2) Cs1 O4 . 3.3412(16) Cs1 O4 2_756 3.3412(16) Cs1 O1 8_566 3.3973(18) Cs1 O1 7_666 3.3973(18) Cs1 O3 6_566 3.4143(17) Cs1 O3 5_766 3.4143(17) As1 O1 . 1.6833(16) As1 O1 2_655 1.6833(16) As1 O2 2_655 1.6917(16) As1 O2 . 1.6917(16) As2 O3 2_655 1.7790(16) As2 O4 . 1.7929(17) As2 O4 7_656 1.8192(15) As2 O3 . 1.8323(16) As2 O1 5_666 1.8743(16) As2 O2 . 1.9111(17) O1 As2 5_666 1.8743(16) O1 Cs1 7_666 3.3973(18) O3 As2 2_655 1.7790(16) O3 Cs1 5_766 3.4143(17) O4 As2 7_656 1.8192(15) O4 Cs1 5_766 3.1001(17) 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 O1 As1 O1 . 2_655 103.84(12) O1 As1 O2 . 2_655 107.13(8) O1 As1 O2 2_655 2_655 112.33(8) O1 As1 O2 . . 112.33(8) O1 As1 O2 2_655 . 107.13(8) O2 As1 O2 2_655 . 113.71(11) O3 As2 O4 2_655 . 178.03(7) O3 As2 O4 2_655 7_656 96.29(7) O4 As2 O4 . 7_656 83.00(7) O3 As2 O3 2_655 . 82.77(8) O4 As2 O3 . . 95.48(8) O4 As2 O3 7_656 . 96.67(7) O3 As2 O1 2_655 5_666 90.64(8) O4 As2 O1 . 5_666 91.18(8) O4 As2 O1 7_656 5_666 88.80(7) O3 As2 O1 . 5_666 171.84(7) O3 As2 O2 2_655 . 94.95(7) O4 As2 O2 . . 85.89(7) O4 As2 O2 7_656 . 167.97(7) O3 As2 O2 . . 88.98(7) O1 As2 O2 5_666 . 86.80(7) As1 O1 As2 . 5_666 131.00(9) As1 O2 As2 . . 120.96(9) As2 O3 As2 2_655 . 97.22(8) As2 O4 As2 . 7_656 97.00(7) _cod_database_code 2102799