#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:34:15 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180790 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/21/2012133.hkl $ #------------------------------------------------------------------------------ # # 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_2012133_Fobs loop_ _publ_author_name 'Harrison, William T. A.' _publ_section_title ; [H~3~N(CH~2~)~2~NH~3~]~0.5~[BePO~4~], a beryllophosphate analogue of aluminosilicate zeolite gismondine ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 891 _journal_page_last 892 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.951 _cell_angle_gamma 90.000 _cell_length_a 9.6165 _cell_length_b 9.0032 _cell_length_c 9.6231 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7105 _cod_data_source_file gd1154Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wh271 BePO-GIS' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.29 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 1275.99 1488.66 22.93 o 4 0 0 0.79 34.93 13.68 o 6 0 0 18540.27 22686.38 160.93 o 8 0 0 710.16 700.89 33.94 o 10 0 0 61.09 66.99 22.04 o 12 0 0 34.53 57.67 31.17 o 1 1 0 2898.52 3560.95 31.86 o 3 1 0 24060.85 25321.85 314.47 o 5 1 0 207.85 253.50 13.83 o 7 1 0 1583.05 1590.13 30.46 o 9 1 0 925.67 918.35 27.04 o 11 1 0 209.40 251.99 22.81 o 13 1 0 5.39 25.08 34.39 o 0 2 0 469.37 469.17 19.52 o 2 2 0 3.38 8.77 8.79 o 4 2 0 375.77 445.91 12.09 o 6 2 0 200.79 228.99 15.21 o 8 2 0 363.11 357.14 20.68 o 10 2 0 18.27 29.94 22.78 o 12 2 0 552.39 466.75 37.94 o 1 3 0 8990.68 9216.23 41.44 o 3 3 0 1429.18 1870.25 33.88 o 5 3 0 843.93 760.41 20.09 o 7 3 0 7873.68 7765.26 76.93 o 9 3 0 233.12 189.72 28.20 o 11 3 0 727.67 697.74 43.26 o 13 3 0 267.53 273.87 35.69 o 0 4 0 260.84 214.83 13.62 o 2 4 0 164.46 139.87 6.07 o 4 4 0 5608.39 5811.19 125.02 o 6 4 0 311.03 303.19 28.23 o 8 4 0 903.17 940.79 46.93 o 10 4 0 1245.69 1201.48 51.72 o 12 4 0 169.89 195.28 34.03 o 1 5 0 866.39 865.48 15.22 o 3 5 0 3076.14 3191.40 64.01 o 5 5 0 1189.30 1177.74 34.33 o 7 5 0 55.37 33.13 18.55 o 9 5 0 13.18 2.37 21.31 o 11 5 0 0.48 4.40 24.19 o 0 6 0 1064.56 902.91 36.72 o 2 6 0 1930.59 2023.75 26.92 o 4 6 0 54.10 43.46 17.24 o 6 6 0 48.48 38.24 17.67 o 8 6 0 2516.07 2527.62 69.16 o 10 6 0 55.75 54.49 24.98 o 1 7 0 589.54 567.14 16.29 o 3 7 0 915.92 901.71 30.78 o 5 7 0 581.37 683.97 29.18 o 7 7 0 764.16 749.73 34.06 o 9 7 0 313.16 289.37 27.20 o 11 7 0 1825.93 2035.78 119.65 o 0 8 0 528.13 493.60 22.38 o 2 8 0 69.82 73.31 15.47 o 4 8 0 1045.53 1083.27 39.77 o 6 8 0 69.73 68.06 19.01 o 8 8 0 538.25 568.51 33.31 o 10 8 0 460.34 569.21 72.72 o 1 9 0 1142.38 1004.10 60.18 o 3 9 0 716.03 690.59 29.78 o 5 9 0 357.75 301.32 24.27 o 7 9 0 138.43 147.03 24.62 o 9 9 0 39.73 49.57 28.58 o 0 10 0 1224.76 1182.85 72.00 o 2 10 0 153.17 169.80 38.69 o 4 10 0 2177.69 2252.08 54.41 o 6 10 0 345.35 316.32 28.09 o 8 10 0 329.68 357.03 32.37 o 1 11 0 175.27 173.53 28.75 o 3 11 0 938.39 968.63 70.21 o 5 11 0 88.42 82.14 23.53 o 0 12 0 22.16 -3.58 33.31 o 2 12 0 47.84 55.52 25.71 o 4 12 0 53.24 63.41 40.48 o -12 1 1 1095.57 1170.52 61.61 o -10 1 1 42.28 39.44 18.18 o -8 1 1 52.69 57.26 15.47 o -6 1 1 46.26 45.11 12.23 o -4 1 1 9126.15 9133.22 117.78 o -2 1 1 4023.98 4035.29 47.69 o 0 1 1 2956.79 3642.39 70.67 o 2 1 1 11501.43 12162.53 132.42 o 4 1 1 1708.82 2080.80 25.16 o 6 1 1 1610.13 1600.80 28.52 o 8 1 1 627.08 572.18 23.03 o 10 1 1 758.58 773.63 26.39 o 12 1 1 377.38 382.44 35.25 o -13 2 1 400.25 406.02 38.63 o -11 2 1 366.41 336.67 32.74 o -9 2 1 317.70 346.73 23.81 o -7 2 1 984.06 1197.95 27.21 o -5 2 1 3085.26 2986.15 46.17 o -3 2 1 18.35 29.35 8.96 o -1 2 1 20203.36 21397.28 246.37 o 1 2 1 797.80 852.14 30.30 o 3 2 1 3922.23 3996.37 36.36 o 5 2 1 6488.06 6798.00 49.17 o 7 2 1 4348.89 4162.78 46.02 o 9 2 1 1217.27 1305.52 65.73 o 11 2 1 0.58 9.41 21.63 o 13 2 1 1297.03 1411.21 61.22 o -12 3 1 75.65 83.08 27.86 o -10 3 1 146.50 143.17 46.57 o -8 3 1 75.39 64.23 17.45 o -6 3 1 430.49 411.74 15.56 o -4 3 1 2522.45 2614.14 31.42 o -2 3 1 135.68 162.17 8.15 o 0 3 1 3824.15 4475.00 83.23 o 2 3 1 4380.76 4575.37 138.93 o 4 3 1 572.13 662.23 16.04 o 6 3 1 1961.66 1999.81 33.56 o 8 3 1 752.82 725.21 38.60 o 10 3 1 403.63 478.71 37.32 o 12 3 1 28.59 48.68 24.85 o -11 4 1 1261.45 1316.85 57.37 o -9 4 1 1292.53 1129.06 49.75 o -7 4 1 348.73 326.56 25.54 o -5 4 1 2659.91 2575.61 35.51 o -3 4 1 4812.39 5074.43 40.36 o -1 4 1 1004.45 1267.28 41.11 o 1 4 1 3004.27 3387.38 81.27 o 3 4 1 77.96 72.96 13.08 o 5 4 1 318.13 270.00 13.62 o 7 4 1 2359.27 2383.82 61.67 o 9 4 1 282.29 273.86 32.06 o 11 4 1 19.14 4.66 35.46 o -12 5 1 1331.00 1366.92 63.98 o -10 5 1 263.33 274.00 33.00 o -8 5 1 1918.46 1936.96 58.84 o -6 5 1 1650.90 1660.64 56.67 o -4 5 1 31.62 37.23 12.91 o -2 5 1 2005.35 1848.13 20.56 o 0 5 1 2005.06 1959.49 29.99 o 2 5 1 129.87 108.50 14.01 o 4 5 1 294.31 343.34 20.79 o 6 5 1 5653.35 5603.18 148.13 o 8 5 1 79.93 71.13 24.44 o 10 5 1 779.40 686.03 44.00 o 12 5 1 366.80 325.23 36.80 o -11 6 1 45.24 63.35 35.46 o -9 6 1 738.29 752.51 45.80 o -7 6 1 165.02 152.70 21.67 o -5 6 1 552.73 558.36 28.28 o -3 6 1 465.32 444.19 14.29 o -1 6 1 179.57 226.22 12.01 o 1 6 1 1113.09 945.56 17.40 o 3 6 1 2042.04 2028.37 39.51 o 5 6 1 107.18 103.46 20.24 o 7 6 1 166.06 149.86 20.27 o 9 6 1 590.05 607.72 42.42 o 11 6 1 833.21 806.34 51.72 o -10 7 1 59.60 66.86 28.26 o -8 7 1 4.08 14.35 19.29 o -6 7 1 8.67 12.03 17.40 o -4 7 1 1285.41 1155.07 35.74 o -2 7 1 443.08 451.50 18.36 o 0 7 1 84.98 95.02 11.60 o 2 7 1 1137.15 988.24 30.37 o 4 7 1 602.24 567.04 26.86 o 6 7 1 47.65 28.26 17.83 o 8 7 1 0.92 -3.58 17.87 o 10 7 1 52.89 67.42 26.83 o -9 8 1 1169.32 1191.10 46.45 o -7 8 1 155.92 147.08 21.25 o -5 8 1 1899.67 1811.18 46.73 o -3 8 1 7.19 20.72 15.24 o -1 8 1 4065.39 3748.77 53.03 o 1 8 1 1269.44 1191.22 32.24 o 3 8 1 312.13 317.87 21.63 o 5 8 1 854.08 845.80 32.84 o 7 8 1 399.58 431.49 28.04 o 9 8 1 98.63 139.23 31.05 o -8 9 1 1890.98 2003.27 58.18 o -6 9 1 1366.65 1347.83 43.97 o -4 9 1 401.33 390.27 26.34 o -2 9 1 1280.12 1191.13 34.93 o 0 9 1 0.28 9.52 19.12 o 2 9 1 798.96 759.69 29.32 o 4 9 1 435.95 450.25 26.66 o 6 9 1 791.09 816.27 35.77 o 8 9 1 122.86 127.76 29.98 o -7 10 1 36.43 28.50 21.45 o -5 10 1 27.68 16.37 18.96 o -3 10 1 61.57 42.79 22.53 o -1 10 1 0.91 10.75 19.48 o 1 10 1 18.57 25.87 19.58 o 3 10 1 89.88 95.42 18.36 o 5 10 1 0.00 1.83 16.97 o 7 10 1 5.77 2.49 24.41 o -6 11 1 193.71 200.50 27.20 o -4 11 1 264.38 291.54 35.94 o -2 11 1 998.11 1048.52 73.79 o 0 11 1 136.36 166.09 28.09 o 2 11 1 334.57 339.06 35.11 o 4 11 1 0.15 6.09 35.11 o 6 11 1 777.35 749.76 39.77 o -3 12 1 72.44 78.81 41.20 o -1 12 1 1869.40 1915.90 72.82 o 1 12 1 766.00 851.53 50.41 o 3 12 1 1014.07 932.30 52.66 o -12 0 2 144.44 175.53 39.40 o -10 0 2 604.47 545.09 33.39 o -8 0 2 1027.77 948.94 38.15 o -6 0 2 2417.52 2290.51 45.59 o -4 0 2 2236.19 2680.58 63.76 o -2 0 2 7174.25 6669.38 83.82 o 0 0 2 4239.52 4717.34 40.36 o 2 0 2 3447.32 3327.97 70.21 o 4 0 2 2237.14 2354.10 39.76 o 6 0 2 1722.88 1703.20 41.43 o 8 0 2 523.00 504.98 31.11 o 10 0 2 419.04 341.18 29.33 o -13 1 2 307.62 293.74 48.72 o -11 1 2 68.51 89.39 20.64 o -9 1 2 215.12 199.17 17.02 o -7 1 2 1195.24 1164.52 28.58 o -5 1 2 938.91 843.07 21.61 o -3 1 2 760.25 710.90 23.16 o -1 1 2 674.63 792.56 12.39 o 1 1 2 1631.82 1588.22 18.03 o 3 1 2 981.88 1078.09 17.66 o 5 1 2 1002.14 928.69 20.29 o 7 1 2 0.35 0.93 13.42 o 9 1 2 1080.25 1222.45 30.21 o 11 1 2 200.78 200.68 27.95 o -12 2 2 77.82 93.39 25.83 o -10 2 2 54.90 60.14 18.33 o -8 2 2 367.87 355.92 24.32 o -6 2 2 9.43 12.03 12.60 o -4 2 2 1214.45 1415.84 53.82 o -2 2 2 1541.04 1598.09 20.51 o 0 2 2 245.94 350.09 11.51 o 2 2 2 1227.48 1247.04 29.07 o 4 2 2 1460.72 1383.43 18.04 o 6 2 2 0.01 21.63 12.28 o 8 2 2 13.93 23.15 15.25 o 10 2 2 18.32 18.85 21.40 o 12 2 2 188.39 214.95 38.33 o -13 3 2 1120.21 1081.62 56.98 o -11 3 2 0.27 -0.55 28.30 o -9 3 2 806.29 887.04 34.03 o -7 3 2 5601.25 5279.59 66.85 o -5 3 2 2559.50 2553.19 36.16 o -3 3 2 446.65 380.63 13.75 o -1 3 2 1114.89 1295.48 20.68 o 1 3 2 5465.37 5414.28 140.27 o 3 3 2 1818.28 2023.32 37.61 o 5 3 2 4445.16 4486.65 36.26 o 7 3 2 461.08 445.42 23.49 o 9 3 2 741.17 684.24 39.59 o 11 3 2 773.58 828.78 48.25 o -12 4 2 110.43 123.71 30.21 o -10 4 2 1291.47 1262.75 53.01 o -8 4 2 1.38 -17.82 20.77 o -6 4 2 3170.14 3137.20 61.43 o -4 4 2 754.32 762.81 20.65 o -2 4 2 975.99 852.11 13.86 o 0 4 2 1548.01 1322.41 31.59 o 2 4 2 2032.64 1996.01 59.44 o 4 4 2 962.28 981.36 20.88 o 6 4 2 372.72 402.82 24.53 o 8 4 2 1118.96 993.54 52.30 o 10 4 2 47.61 40.42 23.81 o 12 4 2 347.04 414.93 41.39 o -11 5 2 488.23 546.83 42.99 o -9 5 2 36.05 27.21 22.13 o -7 5 2 197.39 196.64 22.20 o -5 5 2 274.09 270.02 18.42 o -3 5 2 106.91 91.91 10.99 o -1 5 2 1170.44 1234.16 33.07 o 1 5 2 1.67 10.85 9.52 o 3 5 2 768.51 691.24 24.16 o 5 5 2 157.80 180.45 20.99 o 7 5 2 73.94 77.59 18.47 o 9 5 2 52.07 63.48 25.39 o 11 5 2 92.62 93.97 29.76 o -10 6 2 117.13 137.92 29.12 o -8 6 2 1.07 19.08 18.79 o -6 6 2 3685.60 3653.30 111.40 o -4 6 2 176.08 132.11 19.09 o -2 6 2 1583.99 1452.45 29.16 o 0 6 2 2589.48 2767.54 33.05 o 2 6 2 1976.40 1805.30 43.96 o 4 6 2 1396.09 1245.26 34.44 o 6 6 2 28.10 32.52 17.62 o 8 6 2 554.63 549.54 40.06 o 10 6 2 12.81 1.19 22.53 o -11 7 2 441.19 358.58 60.54 o -9 7 2 835.60 854.83 39.09 o -7 7 2 280.78 260.22 24.77 o -5 7 2 441.84 439.57 26.42 o -3 7 2 2606.34 2588.64 67.24 o -1 7 2 1708.99 1642.67 29.29 o 1 7 2 3905.90 3537.12 86.85 o 3 7 2 505.89 457.77 24.07 o 5 7 2 1946.74 1977.82 45.41 o 7 7 2 73.08 104.49 19.89 o 9 7 2 791.56 807.70 59.64 o 11 7 2 150.16 171.73 34.54 o -10 8 2 544.89 553.52 37.12 o -8 8 2 0.13 1.27 18.67 o -6 8 2 364.19 364.21 30.80 o -4 8 2 273.21 268.54 22.37 o -2 8 2 10.20 22.50 14.33 o 0 8 2 0.37 6.39 13.46 o 2 8 2 622.42 570.99 25.28 o 4 8 2 59.50 81.89 17.28 o 6 8 2 57.18 65.18 18.66 o 8 8 2 685.29 689.25 46.12 o 10 8 2 1.33 16.79 25.78 o -9 9 2 6.64 13.67 21.10 o -7 9 2 138.50 157.32 24.59 o -5 9 2 771.02 749.78 34.10 o -3 9 2 40.23 46.10 15.97 o -1 9 2 43.29 22.97 20.35 o 1 9 2 1216.81 1167.98 56.11 o 3 9 2 27.43 22.68 16.31 o 5 9 2 181.04 171.28 21.16 o 7 9 2 3.14 -2.86 22.43 o 9 9 2 580.97 572.37 45.82 o -8 10 2 337.51 355.85 32.79 o -6 10 2 1229.99 1191.22 44.15 o -4 10 2 249.15 289.84 33.06 o -2 10 2 1344.86 1389.18 79.88 o 0 10 2 107.23 143.32 46.57 o 2 10 2 1174.92 1202.11 47.43 o 4 10 2 659.79 571.69 30.33 o 6 10 2 1028.79 1014.50 51.21 o 8 10 2 1493.95 1529.38 66.79 o -5 11 2 657.02 724.11 87.76 o -3 11 2 928.25 927.08 74.15 o -1 11 2 65.39 59.45 23.38 o 1 11 2 1024.35 984.47 50.66 o 3 11 2 3.20 -4.24 19.71 o 5 11 2 308.03 358.73 37.98 o -2 12 2 266.11 258.60 34.06 o 0 12 2 0.87 13.64 23.93 o 2 12 2 292.66 337.79 38.61 o -12 1 3 477.28 456.17 37.74 o -10 1 3 185.38 196.63 20.96 o -8 1 3 1333.56 1272.95 29.41 o -6 1 3 2430.62 2285.08 62.56 o -4 1 3 287.19 188.44 19.60 o -2 1 3 414.93 468.72 13.06 o 0 1 3 31433.11 33821.74 172.75 o 2 1 3 2.99 3.52 10.19 o 4 1 3 139.15 186.45 12.20 o 6 1 3 1676.08 1712.14 32.99 o 8 1 3 1855.68 1821.73 40.02 o 10 1 3 150.59 169.96 20.98 o 12 1 3 267.14 290.04 33.36 o -13 2 3 180.16 133.26 40.12 o -11 2 3 1721.50 1763.12 49.43 o -9 2 3 26.02 28.03 17.36 o -7 2 3 5349.85 5017.77 51.47 o -5 2 3 2367.71 2283.30 78.45 o -3 2 3 21.98 3.22 10.19 o -1 2 3 2952.57 3100.18 37.83 o 1 2 3 2267.30 2366.85 37.70 o 3 2 3 28.98 2.37 6.93 o 5 2 3 1439.18 1397.04 24.64 o 7 2 3 5128.85 4957.47 51.86 o 9 2 3 29.39 36.92 17.00 o 11 2 3 1188.03 1316.66 55.76 o -12 3 3 10.12 23.62 27.22 o -10 3 3 499.52 559.22 39.48 o -8 3 3 1145.84 1167.71 36.58 o -6 3 3 164.30 146.22 17.58 o -4 3 3 1342.17 1271.84 28.91 o -2 3 3 1587.65 1752.87 20.77 o 0 3 3 4264.78 5244.50 126.35 o 2 3 3 1403.12 1504.03 22.30 o 4 3 3 901.74 974.12 20.47 o 6 3 3 144.09 181.05 19.30 o 8 3 3 1060.49 1039.91 44.83 o 10 3 3 410.29 456.03 36.35 o 12 3 3 2.08 40.85 26.21 o -11 4 3 61.82 69.53 41.37 o -9 4 3 3.75 13.05 22.64 o -7 4 3 1963.35 1816.65 64.68 o -5 4 3 6.60 18.69 15.98 o -3 4 3 180.63 161.36 9.60 o -1 4 3 1903.75 1890.39 43.19 o 1 4 3 5413.00 5291.15 95.13 o 3 4 3 870.27 862.86 19.51 o 5 4 3 170.45 154.41 14.33 o 7 4 3 2842.54 2741.17 67.43 o 9 4 3 29.46 51.59 27.40 o 11 4 3 6.63 0.86 24.77 o -12 5 3 204.78 225.84 35.07 o -10 5 3 669.09 698.51 45.97 o -8 5 3 895.26 935.12 37.89 o -6 5 3 1352.89 1221.34 30.69 o -4 5 3 2775.60 2437.12 35.09 o -2 5 3 317.56 308.28 14.13 o 0 5 3 9882.94 10030.98 165.04 o 2 5 3 197.50 179.41 16.31 o 4 5 3 3458.53 3251.78 59.39 o 6 5 3 2395.80 2225.10 58.98 o 8 5 3 561.68 507.34 37.22 o 10 5 3 444.77 394.24 37.18 o 12 5 3 123.14 220.76 35.52 o -11 6 3 458.38 496.36 43.68 o -9 6 3 0.35 -0.79 18.53 o -7 6 3 462.67 488.96 29.69 o -5 6 3 196.25 201.16 21.09 o -3 6 3 5287.39 5160.63 51.12 o -1 6 3 2279.39 2263.17 32.02 o 1 6 3 1675.81 1621.38 35.59 o 3 6 3 5441.70 5528.03 90.10 o 5 6 3 491.19 425.19 24.37 o 7 6 3 403.83 377.43 33.89 o 9 6 3 27.76 17.31 23.99 o 11 6 3 176.05 161.44 33.19 o -10 7 3 111.50 130.29 31.51 o -8 7 3 82.80 92.93 21.79 o -6 7 3 16.72 12.39 17.77 o -4 7 3 229.16 240.87 20.99 o -2 7 3 507.60 478.91 22.42 o 0 7 3 142.97 124.05 17.75 o 2 7 3 723.19 687.26 30.52 o 4 7 3 408.68 403.68 23.72 o 6 7 3 26.27 13.83 21.69 o 8 7 3 779.79 759.73 46.16 o 10 7 3 57.72 75.46 29.42 o -9 8 3 82.50 98.73 23.76 o -7 8 3 458.62 428.06 30.36 o -5 8 3 1.00 15.80 16.71 o -3 8 3 1268.26 1203.96 36.23 o -1 8 3 1220.72 1248.10 34.05 o 1 8 3 957.92 888.91 25.85 o 3 8 3 735.22 715.23 30.12 o 5 8 3 60.06 79.74 23.46 o 7 8 3 582.30 606.05 41.56 o 9 8 3 302.43 292.80 38.04 o -8 9 3 395.13 409.19 32.60 o -6 9 3 149.80 138.19 22.15 o -4 9 3 2010.55 1951.99 49.48 o -2 9 3 139.97 151.87 25.04 o 0 9 3 620.25 574.31 32.99 o 2 9 3 110.52 103.85 15.96 o 4 9 3 2155.31 2090.08 49.68 o 6 9 3 185.01 197.08 29.73 o 8 9 3 334.83 365.12 73.26 o -7 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