#------------------------------------------------------------------------------ #$Date: 2017-06-02 10:39:31 +0300 (Fri, 02 Jun 2017) $ #$Revision: 197150 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/83/7228358.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_7228358 loop_ _publ_author_name 'Loose, Anja' 'Sheldrick, William S.' _publ_section_title ; Quaternary Selenidogermanates(IV) A3[AgGe4Se10].2H2O and A2[MnGe4Se10].3H2O (A = Rb, Cs) with Open Framework Structures ; _journal_name_full 'Zeitschrift fur Naturforschung B' _journal_page_first 687 _journal_page_last 602 _journal_paper_doi 10.1515/znb-1997-0604 _journal_volume 52 _journal_year 1997 _chemical_formula_sum 'Ag Ge4 H4 O2 Rb3 Se10' _chemical_formula_weight 1480.46 _space_group_IT_number 82 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 8.767(3) _cell_length_b 8.767(3) _cell_length_c 15.956(3) _cell_volume 1226.4(6) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 26.4 _exptl_crystal_density_diffrn 4.009 _exptl_crystal_F_000 1292 _refine_ls_goodness_of_fit_ref 0.841 _refine_ls_number_reflns 649 _refine_ls_R_factor_gt 0.036 _refine_ls_wR_factor_gt 0.079 _cod_data_source_file Z-Naturforsch-1997-52b-687-692-1.cif _cod_data_source_block Rb3 _cod_original_cell_volume 1226.4(8) _cod_original_formula_sum 'H4 Ag Ge4 O2 Rb3 Se10' _cod_database_code 7228358 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 y,-x,-z 3 -x,-y,z 4 -y,x,-z 5 1/2+x,1/2+y,1/2+z 6 1/2+y,1/2-x,1/2-z 7 1/2-x,1/2-y,1/2+z 8 1/2-y,1/2+x,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag Ag Uiso 0.00000 0.00000 0.00000 1.000 0.0042(1) . . . . Rb Rb Uiso -0.2447(5) 0.3775(4) 0.1068(2) 0.750 0.0078(1) . . . . Se1 Se Uiso 0.4225(2) 0.3073(2) 0.24870(10) 1.000 0.0027(1) . . . . Se2 Se Uiso 0.50000 0.00000 0.7730(10) 1.000 0.0030(1) . . . . Se3 Se Uiso 0.1425(2) 0.2296(3) 0.8100(10) 1.000 0.0032(1) . . . . Ge Ge Uiso 0.3128(2) 0.1097(2) 0.16610(10) 1.000 0.0021(1) . . . . O1 O Uiso 0.00000 0.50000 0.25000 1.000 0.0105(4) . . . . O2 O Uiso -0.444(7) 0.502(15) -0.32(3) 0.250 0.010(3) . . . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Se2 Rb Se3 85.3(3) 2_566 . 4_556 yes Ge Se1 O2 174(10) . . 2_555 yes Ge Se1 Ge 105.86(9) . . 6_555 yes Se3 Se1 Ge 93.7(4) 7_554 . . yes Ge Se1 O2 70(5) 6_555 . 2_555 yes Se3 Se1 O2 81(10) 7_554 . 2_555 yes Se3 Se1 Ge 74.8(3) 7_554 . 6_555 yes Rb Se2 O1 128.6(2) 2_556 . 2_556 yes Rb Se2 Rb 102.7(5) 2_556 . 4_656 yes Rb Se2 Se2 128.6(2) 2_556 . 6_556 yes Rb Se2 O1 128.6(2) 4_656 . 2_556 yes Rb Se2 Se2 128.6(2) 4_656 . 6_556 yes Rb Se3 Ge 133.0(6) 2_556 . 4_556 yes Rb Se3 Se1 150.5(6) 2_556 . 7_555 yes Rb Se3 Ge 107.9(2) 2_556 . 7_555 yes Se1 Se3 Ge 76.45(14) 7_555 . 4_556 yes Ge Se3 Ge 96.4(3) 4_556 . 7_555 yes Ge Se3 O2 68(3) 4_556 . 8_555 yes Se1 Se3 Ge 60.7(6) 7_555 . 7_555 yes Se1 Se3 O2 63(13) 7_555 . 8_555 yes Ge Se3 O2 124(13) 7_555 . 8_555 yes Se1 Ge Se3 135.9(4) . . 2_556 yes Se1 Ge Se3 25.57(17) . . 7_554 yes Se1 Ge Se1 111.40(8) . . 8_545 yes Se3 Ge Se3 113.2(4) 2_556 . 7_554 yes Se1 Ge Se3 28.8(3) 8_545 . 2_556 yes Se1 Ge Se3 86.49(19) 8_545 . 7_554 yes Se2 O1 Se2 180.00 2_566 . 5_454 yes Se1 O2 O2 131.00 4_555 . 3_465 yes Se3 O2 O2 138(19) 6_455 . 3_465 yes Se1 O2 Se3 35.8(18) 4_555 . 6_455 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rb Se2 3.072(11) . 2_566 yes Rb Se3 2.455(9) . 4_556 yes Se1 Ge 2.380(3) . . yes Se1 O2 1.8(3) . 2_555 yes Se1 Ge 2.377(3) . 6_555 yes Se1 Se3 1.177(13) . 7_554 yes Se2 O1 0.367(16) . 2_556 yes Se2 Se2 0.73(2) . 6_556 yes Se3 Ge 2.359(4) . 4_556 yes Se3 Ge 2.722(14) . 7_555 yes Se3 O2 1.99(13) . 8_555 yes O2 O2 0.98(18) . 3_465 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ge Se1 Se3 Ge 105.44(13) . . 7_554 6_555 no Ge Se1 Se3 Rb -74.0(9) . . 7_554 8_555 no Ge Se1 Se3 Ge -105.44(13) 6_555 . 7_554 . no Ge Se1 Ge Se3 43.0(2) 6_555 . . 2_556 no Se3 Se1 Ge Se3 -32.3(3) 7_554 . . 2_556 no Ge Se1 Ge Se3 75.2(2) 6_555 . . 7_554 no Ge Se1 Ge Se1 61.54(11) 6_555 . . 8_545 no Se3 Se1 Ge Se1 -13.7(2) 7_554 . . 8_545 no Ge Se1 Ge Se1 -63.01(11) 8_545 8_545 . . no Se3 Se1 Ge Se1 -152.6(4) 2_556 8_545 . . no Ge Se3 Ge Se1 -19.8(3) 8_545 2_556 . . no Ge Se3 Ge Se1 -70.55(14) 6_555 7_554 . . no Se1 Se3 Ge Se3 156.2(2) . 7_554 . 2_556 no Se1 Se3 Ge Se1 167.3(2) . 7_554 . 8_545 no Rb Se3 Ge Se1 150.2(4) 8_555 7_554 . . no Se1 Se3 Ge Se1 38.0(3) 8_545 2_556 . . no