#------------------------------------------------------------------------------ #$Date: 2015-10-08 00:18:14 +0300 (Thu, 08 Oct 2015) $ #$Revision: 160965 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/07/2310789.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_2310789 loop_ _publ_author_name 'St\"oger, Berthold' 'Weil, Matthias' 'Du\3\s(I) _cod_data_source_file xk5017sup1.cif _cod_data_source_block alpha2_zn2p2o7_405 _cod_database_code 2310789 _publcif_datablock.id {a5faa5ee-248d-48fa-adfc-6deb80494962} loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z 3 x+0.5,y+0.5,z 4 -x+0.5,y+0.5,-z 5 -x,-y,-z 6 x,-y,z 7 -x+0.5,-y+0.5,-z 8 x+0.5,-y+0.5,z loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3,x4+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag Zn Zn 0.5 0.18950(2) 1 Uani 0.01805(6) 4 1 d P P 0.78950(3) 0 0.59053(4) Uani 0.00889(4) 4 1 d O1 O 0.62167(8) 0 0.28594(12) Uani 0.01034(10) 4 1 d O2 O 1 -0.0566(7) 0.5 Uani 0.0181(9) 4 0.208(3) d O2' O 1 -0.0202(8) 0.5 Uani 0.0332(18) 4 0.292(3) d O3 O 0.78233(8) -0.15128(5) 0.77488(10) Uani 0.01919(11) 8 1 d loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Zn Zn 0.02193(11) 0.00802(5) 0.01689(11) 0 -0.00762(5) 0 P P 0.00760(6) 0.01115(7) 0.00713(7) 0 0.00055(5) 0 O1 O 0.01032(16) 0.01113(17) 0.00783(16) 0 -0.00064(13) 0 O2 O 0.0067(8) 0.022(2) 0.0268(12) 0 0.0063(8) 0 O2' O 0.0110(7) 0.043(5) 0.0494(17) 0 0.0150(9) 0 O3 O 0.0301(2) 0.01076(14) 0.01322(16) 0.00600(14) -0.00024(15) 0.00261(12) loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin P x 1 0 0 P y 1 -0.00421(2) -0.00665(2) P z 1 0 0 P x 2 -0.00077(7) -0.00087(6) P y 2 0 0 P z 2 0.00070(10) 0.00150(10) O1 x 1 0 0 O1 y 1 -0.00231(5) 0.00475(5) O1 z 1 0 0 O1 x 2 0.00050(16) 0.00040(17) O1 y 2 0 0 O1 z 2 0.0001(3) 0.0003(3) O3 x 1 0.00703(9) -0.01691(8) O3 y 1 -0.00016(4) -0.00397(4) O3 z 1 0.00329(9) 0.00482(9) O3 x 2 0.00083(13) -0.00229(14) O3 y 2 0.00025(10) -0.00090(11) O3 z 2 -0.00030(17) 0.0008(2) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Zn 0.75 1 O2 0.25 0.5 loop_ _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin P U11 1 0 0 P U22 1 0 0 P U33 1 0 0 P U12 1 0.00188(6) -0.00157(5) P U13 1 0 0 P U23 1 -0.00128(5) 0.00070(5) P U11 2 0.00034(17) -0.00110(17) P U22 2 0.0019(2) -0.00133(19) P U33 2 0.00019(18) 0.00069(18) P U12 2 0 0 P U13 2 0.00002(15) 0.00119(15) P U23 2 0 0 O1 U11 1 0 0 O1 U22 1 0 0 O1 U33 1 0 0 O1 U12 1 -0.00068(15) -0.00063(15) O1 U13 1 0 0 O1 U23 1 0.00025(14) 0.00065(14) O2' U11 1 0 0.002(2) O2' U22 1 0 -0.025(3) O2' U33 1 0 -0.002(4) O2' U12 1 0.0048(18) 0 O2' U13 1 0 0.006(2) O2' U23 1 -0.013(2) 0 O3 U11 1 0.0165(3) -0.0038(2) O3 U22 1 0.00034(14) -0.00042(14) O3 U33 1 0.00058(16) -0.00084(16) O3 U12 1 0.00271(17) -0.00145(16) O3 U13 1 -0.00435(18) 0.00227(16) O3 U23 1 -0.00103(12) 0.00022(12) O3 U11 2 0.0069(5) -0.0020(4) O3 U22 2 0.0003(4) 0.0010(4) O3 U33 2 -0.0008(4) 0.0005(4) O3 U12 2 0.0015(3) 0.0005(3) O3 U13 2 -0.0020(4) 0.0015(4) O3 U23 2 -0.0015(3) -0.0005(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.2839 1.4301 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.33153(12) 0.000000 0.40487(8) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max O1 Zn O1 1_5565 2_6565 80.38(4) 79.58(4) 81.15(4) O1 Zn O3 1_5565 5_4555 157.50(9) 142.77(11) 169.05(9) O1 Zn O3 1_5565 6_6575 94.19(6) 91.60(7) 95.66(6) O1 Zn O3 2_6565 5_4555 94.18(6) 91.86(7) 95.66(6) O1 Zn O3 2_6565 6_6575 157.22(9) 141.73(11) 168.24(9) O3 Zn O3 5_4555 6_6575 98.19(5) 97.28(5) 99.73(5) O1 P O2 . . 104.3(3) 99.7(3) 108.8(3) O1 P O2 . 3_7565 104.4(3) 99.7(3) 108.8(3) O1 P O2' . . 104.31(6) 103.53(6) 105.16(6) O1 P O2' . 3_7565 104.31(6) 103.53(6) 105.16(6) O1 P O3 . . 112.09(6) 111.81(6) 112.67(6) O1 P O3 . 4_5555 112.10(6) 111.81(6) 112.67(6) O2 P O2' . . 11.1(4) 8.4(4) 12.5(3) O2 P O2' . 3_7565 23.2(4) 19.9(4) 24.9(3) O2 P O3 . . 97.3(3) 94.1(4) 98.3(2) O2 P O3 . 4_5555 118.1(3) 116.7(3) 121.7(3) O2 P O2' 3_7565 . 23.2(4) 19.9(4) 24.9(3) O2 P O2' 3_7565 3_7565 11.1(4) 8.4(4) 12.5(3) O2 P O3 3_7565 . 118.0(3) 116.7(3) 121.7(3) O2 P O3 3_7565 4_5555 97.3(3) 94.1(4) 98.3(2) O2' P O2' . 3_7565 12.3(4) 12.2(4) 12.4(4) O2' P O3 . . 102.5(2) 95.7(2) 109.4(2) O2' P O3 . 4_5555 113.2(2) 106.4(2) 120.1(2) O2' P O3 3_7565 . 113.2(2) 106.4(2) 120.1(2) O2' P O3 3_7565 4_5555 102.5(2) 95.7(2) 109.4(2) O3 P O3 . 4_5555 111.94(8) 111.59(8) 112.29(8) Zn O1 Zn 1_5545 3_6565 99.54(7) 98.12(8) 100.72(7) Zn O1 P 1_5545 . 129.60(4) 127.56(3) 131.64(4) Zn O1 P 3_6565 . 129.59(4) 127.56(3) 131.64(4) P O2 P . 2_7565 148.6(6) 147.1(4) 151.5(7) P O2 O2' . . 74.4(8) 66.58(17) 85.8(8) P O2 O2' . 3_7565 74.3(5) 71.3(3) 80.4(5) P O2 O2' 2_7565 . 74.3(8) 66.51(17) 85.6(8) P O2 O2' 2_7565 3_7565 74.3(5) 71.3(3) 80.3(5) O2' O2 O2' . 3_7565 7.6(7) 0.2(7) 19.6(15) P O2' P . 2_7565 167.7(5) 163.2(5) 172.1(5) P O2' O2 . . 94.5(15) 85.1(18) 105.0(18) P O2' O2 . 3_7565 82.4(8) 79.0(8) 88.8(9) P O2' O2' . 3_7565 83.8(3) 81.5(2) 86.2(3) P O2' O2 2_7565 . 94.5(15) 85.2(18) 105.1(18) P O2' O2 2_7565 3_7565 82.6(8) 79.1(8) 88.9(9) P O2' O2' 2_7565 3_7565 83.8(3) 81.5(2) 86.2(3) O2 O2' O2' . 3_7565 165.8(11) 146.0(17) 179.6(13) O2 O2' O2' 3_7565 3_7565 6.7(4) 0.2(7) 14.4(3) Zn O3 P 5_5455 . 134.24(10) 125.54(11) 140.96(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max Zn O1 1_5565 2.0595(11) 2.0109(12) 2.0888(14) Zn O1 2_6565 2.0601(11) 2.0130(12) 2.0951(14) Zn O3 5_4555 2.0179(16) 1.9573(17) 2.0763(18) Zn O3 6_6575 2.0187(16) 1.9607(17) 2.0856(18) P O1 . 1.5223(12) 1.5194(12) 1.5252(12) P O2 . 1.611(5) 1.558(3) 1.646(3) P O2 3_7565 1.610(5) 1.558(3) 1.646(3) P O2' . 1.5602(9) 1.5449(8) 1.5777(11) P O2' 3_7565 1.5602(9) 1.5449(8) 1.5777(11) P O3 . 1.5157(14) 1.5038(14) 1.5254(14) P O3 4_5555 1.5157(14) 1.5038(14) 1.5254(14) O2 O2' . 0.313(10) 0.248(11) 0.351(9) O2 O2' 3_7565 0.642(11) 0.558(13) 0.686(9) O2' O2' 3_7565 0.335(10) 0.335(10) 0.335(10) loop_ _jana_atom_site_adp_c_label _jana_atom_site_adp_c_type_symbol _jana_atom_site_adp_c_111 _jana_atom_site_adp_c_112 _jana_atom_site_adp_c_113 _jana_atom_site_adp_c_122 _jana_atom_site_adp_c_123 _jana_atom_site_adp_c_133 _jana_atom_site_adp_c_222 _jana_atom_site_adp_c_223 _jana_atom_site_adp_c_233 _jana_atom_site_adp_c_333 Zn Zn 0 0.00010(4) 0 0 -0.00049(4) 0 0.00009(3) 0 0.00123(8) 0 loop_ _jana_atom_site_displace_legendre_atom_site_label _jana_atom_site_displace_legendre_axis _jana_atom_site_displace_legendre_param_order _jana_atom_site_displace_legendre_param_coeff Zn x 1 0.01596(11) Zn y 1 0 Zn z 1 -0.01662(17) Zn x 2 0 Zn y 2 -0.001366(18) Zn z 2 0 Zn x 3 0.00013(11) Zn y 3 0 Zn z 3 0.00183(19) Zn x 4 0 Zn y 4 -0.00018(3) Zn z 4 0 Zn x 5 0.00597(13) Zn y 5 0 Zn z 5 -0.0080(2) Zn x 6 0 Zn y 6 0 Zn z 6 0 O2 x 1 -0.0051(10) O2 y 1 0 O2 z 1 -0.0323(19) O2 x 2 0 O2 y 2 0.0120(11) O2 z 2 0 loop_ _jana_atom_site_adp_c_fourier_atom_site_label _jana_atom_site_adp_c_fourier_tens_elem _jana_atom_site_adp_c_fourier_wave_vector_seq_id _jana_atom_site_adp_c_fourier_param_cos _jana_atom_site_adp_c_fourier_param_sin Zn C111 1 0 -0.0064(2) Zn C112 1 0.00054(7) 0 Zn C113 1 0 0.00561(17) Zn C122 1 0 -0.00032(3) Zn C123 1 -0.00003(7) 0 Zn C133 1 0 -0.0049(3) Zn C222 1 0.00006(3) 0 Zn C223 1 0 0.00024(4) Zn C233 1 -0.00053(14) 0 Zn C333 1 0 0.0075(5)