#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:51:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180922 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/02/2200280.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_2200280_Fobs loop_ _publ_author_name 'Harrison, William T. A.' _publ_section_title ; [H~3~N(CH~2~)~3~NH~3~]~0.5~[ZnPO~4~], an organically templated zincophosphate analogue of the aluminosilicate zeolite edingtonite ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m248 _journal_page_last m250 _journal_volume 57 _journal_year 2001 _space_group_IT_number 114 _symmetry_space_group_name_Hall 'P -4 2n' _symmetry_space_group_name_H-M 'P -4 21 c' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.9015 _cell_length_b 9.9015 _cell_length_c 13.4199 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7098 _cod_data_source_file bt6049Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WH287c Edingtonite' _shelx_refln_list_code 4 _shelx_f_calc_maximum 341.58 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y+1/2, x+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 1 1 0 116680.09 133039.05 2419.31 o 0 2 0 2552.77 1162.72 119.23 o 1 2 0 2796.25 2960.98 108.45 o 2 2 0 568.85 356.89 55.29 o 1 3 0 11955.72 21578.44 649.45 o 2 3 0 3113.05 4444.73 138.62 o 3 3 0 9697.25 7167.09 138.03 o 0 4 0 38299.82 50655.50 1302.24 o 1 4 0 170.30 408.81 34.49 o 2 4 0 3343.37 1776.11 68.94 o 3 4 0 5173.15 5993.56 113.45 o 4 4 0 44084.25 43658.79 386.02 o 1 5 0 536.92 1293.35 61.92 o 2 5 0 3736.19 4118.77 98.98 o 3 5 0 34944.20 34946.52 484.53 o 4 5 0 2306.47 2615.90 63.46 o 5 5 0 241.06 290.86 97.99 o 0 6 0 4152.07 3066.58 214.83 o 1 6 0 886.29 958.64 45.69 o 2 6 0 7164.56 6671.52 172.41 o 3 6 0 524.50 510.56 35.02 o 4 6 0 885.25 819.38 35.22 o 5 6 0 2611.62 2887.06 73.74 o 6 6 0 1623.27 1483.34 62.69 o 1 7 0 6554.67 6005.70 173.07 o 2 7 0 14383.16 16486.39 400.08 o 3 7 0 380.01 273.32 38.95 o 4 7 0 3119.82 3608.44 100.39 o 5 7 0 460.41 521.29 44.75 o 6 7 0 1261.33 1148.15 42.18 o 7 7 0 47.90 67.71 52.42 o 0 8 0 3321.67 3057.86 128.70 o 1 8 0 7595.73 8387.61 326.55 o 2 8 0 968.21 725.31 49.32 o 3 8 0 4493.04 4402.54 128.92 o 4 8 0 17.29 88.94 38.04 o 5 8 0 1884.63 1736.29 59.30 o 6 8 0 862.51 957.49 46.51 o 7 8 0 603.63 537.04 43.43 o 8 8 0 758.04 768.39 64.68 o 1 9 0 1385.38 1241.95 67.63 o 2 9 0 2081.70 1830.80 77.73 o 3 9 0 321.40 438.08 44.24 o 4 9 0 589.36 502.38 44.62 o 5 9 0 3199.19 3581.76 99.07 o 6 9 0 779.93 554.85 66.39 o 7 9 0 2335.08 2035.26 62.17 o 8 9 0 61.70 89.15 61.50 o 9 9 0 662.19 619.81 106.34 o 0 10 0 2090.40 2139.51 137.09 o 1 10 0 166.14 305.33 50.09 o 2 10 0 43.10 67.66 55.17 o 3 10 0 85.95 198.50 54.88 o 4 10 0 307.22 333.21 56.36 o 5 10 0 134.47 176.29 58.66 o 6 10 0 4547.36 4266.47 162.13 o 7 10 0 7.24 57.00 60.15 o 8 10 0 2.41 0.45 75.85 o 9 10 0 31.33 8.18 96.91 o 1 11 0 402.10 614.87 60.81 o 2 11 0 3783.34 3945.03 176.84 o 3 11 0 31.34 134.22 70.76 o 4 11 0 0.33 0.58 66.78 o 5 11 0 410.41 311.34 83.63 o 6 11 0 589.81 428.58 88.03 o 7 11 0 918.12 767.62 123.58 o 8 11 0 11.48 18.93 107.25 o 0 12 0 536.85 503.24 96.28 o 1 12 0 2203.56 1890.18 79.14 o 2 12 0 245.30 282.10 72.19 o 3 12 0 938.48 793.38 113.16 o 4 12 0 1.20 207.56 116.06 o 5 12 0 523.88 296.47 90.63 o 6 12 0 41.62 5.96 89.99 o 7 12 0 15.18 0.71 91.91 o 1 13 0 230.74 145.35 68.52 o 2 13 0 279.60 87.98 69.75 o 3 13 0 247.48 269.81 123.28 o 4 13 0 0.48 94.33 81.30 o 5 13 0 27.60 19.24 104.65 o 0 1 1 17.55 116.49 10.25 o -1 2 1 1714.35 2862.32 105.12 o 0 2 1 175.66 401.59 24.92 o 1 2 1 1894.15 3295.52 107.28 o -2 3 1 8470.88 9133.70 207.85 o -1 3 1 694.84 1153.16 40.24 o 0 3 1 465.93 428.91 57.26 o 1 3 1 667.33 1160.06 25.16 o 2 3 1 8612.23 9425.47 217.04 o -3 4 1 639.08 760.74 33.99 o -2 4 1 1306.78 1799.83 47.34 o -1 4 1 2963.54 2014.67 69.27 o 0 4 1 31.08 224.82 45.51 o 1 4 1 3217.40 2230.00 77.95 o 2 4 1 1251.35 1633.34 55.60 o 3 4 1 727.96 923.76 44.37 o -4 5 1 1849.23 1800.95 51.02 o -3 5 1 3116.21 3799.26 118.14 o -2 5 1 1376.80 1230.58 48.89 o -1 5 1 875.12 1128.97 33.95 o 0 5 1 2684.72 1431.28 43.26 o 1 5 1 842.09 1126.68 54.81 o 2 5 1 1600.64 1399.45 45.61 o 3 5 1 3008.20 3474.76 82.70 o 4 5 1 1823.35 1762.41 67.59 o -5 6 1 130.27 184.60 37.51 o -4 6 1 2952.15 3045.50 45.99 o -3 6 1 4121.78 4484.30 161.40 o -2 6 1 198.51 354.76 32.58 o -1 6 1 1366.98 965.37 46.58 o 0 6 1 9280.00 10776.08 213.04 o 1 6 1 1561.85 1201.94 66.02 o 2 6 1 189.96 329.95 30.82 o 3 6 1 4008.11 4203.37 76.40 o 4 6 1 2822.73 2915.15 47.22 o 5 6 1 153.16 152.53 40.50 o -6 7 1 3220.78 3061.22 45.93 o -5 7 1 933.80 916.39 42.75 o -4 7 1 203.83 238.62 42.87 o -3 7 1 1776.45 1834.64 66.63 o -2 7 1 1313.08 1581.66 66.55 o -1 7 1 4032.02 3946.31 175.41 o 0 7 1 358.83 403.39 40.42 o 1 7 1 3893.75 3595.96 189.47 o 2 7 1 1245.65 1616.29 86.30 o 3 7 1 1784.95 1681.25 59.42 o 4 7 1 106.99 175.60 36.85 o 5 7 1 856.36 857.68 52.46 o 6 7 1 3469.27 3514.42 116.85 o -7 8 1 217.11 216.52 46.71 o -6 8 1 157.17 151.52 44.08 o -5 8 1 1412.02 1495.73 51.44 o -4 8 1 506.06 408.71 40.45 o -3 8 1 53.71 125.83 40.40 o -2 8 1 481.70 686.46 45.36 o -1 8 1 14.07 121.47 45.00 o 0 8 1 1991.37 1890.90 48.77 o 1 8 1 25.27 118.19 41.21 o 2 8 1 524.59 704.13 58.43 o 3 8 1 64.94 197.64 45.69 o 4 8 1 494.99 444.34 42.88 o 5 8 1 1461.49 1572.11 57.08 o 6 8 1 211.05 236.38 43.54 o 7 8 1 213.93 170.84 45.91 o -8 9 1 2072.89 2007.54 78.89 o -7 9 1 174.83 138.55 52.28 o -6 9 1 39.68 13.29 49.86 o -5 9 1 661.81 767.18 59.01 o -4 9 1 672.34 764.76 51.15 o -3 9 1 384.36 409.51 49.46 o -2 9 1 690.62 624.52 51.58 o -1 9 1 771.75 979.50 62.59 o 0 9 1 20.18 78.84 42.20 o 1 9 1 699.91 781.09 51.64 o 2 9 1 788.88 788.56 54.96 o 3 9 1 495.92 647.29 54.14 o 4 9 1 720.75 834.32 49.94 o 5 9 1 650.11 807.91 60.30 o 6 9 1 41.63 60.24 53.34 o 7 9 1 196.69 179.91 57.68 o 8 9 1 2009.16 2053.20 122.81 o -9 10 1 80.59 130.95 82.41 o -8 10 1 288.57 194.10 85.81 o -7 10 1 533.87 375.70 61.16 o -6 10 1 66.70 126.54 59.04 o -5 10 1 2.67 19.98 57.33 o -4 10 1 2489.58 2351.99 62.68 o -3 10 1 212.38 137.94 52.99 o -2 10 1 214.39 288.84 60.76 o -1 10 1 219.36 265.94 52.00 o 0 10 1 5164.15 4670.16 239.93 o 1 10 1 260.41 311.90 51.47 o 2 10 1 209.18 266.56 47.30 o 3 10 1 259.98 325.55 57.25 o 4 10 1 2433.90 2064.50 107.27 o 5 10 1 1.79 43.99 54.96 o 6 10 1 60.53 213.75 72.17 o 7 10 1 543.96 500.77 76.24 o 8 10 1 289.54 60.19 80.65 o 9 10 1 66.59 45.03 114.90 o -8 11 1 275.36 160.37 113.08 o -7 11 1 288.87 220.77 66.57 o -6 11 1 92.03 73.03 63.58 o -5 11 1 451.90 419.83 68.02 o -4 11 1 94.38 50.55 73.39 o -3 11 1 1901.70 1187.53 129.31 o -2 11 1 121.42 194.65 75.71 o -1 11 1 2136.47 1680.51 117.75 o 0 11 1 16.46 36.47 60.14 o 1 11 1 2069.16 1574.44 88.14 o 2 11 1 101.72 353.70 62.57 o 3 11 1 1934.08 1453.64 78.49 o 4 11 1 87.84 177.38 87.63 o 5 11 1 414.51 223.03 81.61 o 6 11 1 90.28 91.42 83.94 o 7 11 1 289.38 153.52 84.05 o 8 11 1 271.52 186.69 84.97 o -7 12 1 470.34 216.87 112.64 o -6 12 1 387.91 163.17 101.67 o -5 12 1 197.20 35.63 100.49 o -4 12 1 356.04 52.75 103.69 o -3 12 1 484.01 558.15 167.49 o -2 12 1 487.37 441.71 106.45 o -1 12 1 58.45 42.97 64.10 o 0 12 1 897.33 613.69 118.09 o 1 12 1 47.28 89.53 62.58 o 2 12 1 523.97 306.79 86.97 o 3 12 1 474.42 502.50 88.32 o 4 12 1 352.46 213.56 78.48 o 5 12 1 167.42 443.09 195.01 o 6 12 1 404.09 904.77 350.32 o 7 12 1 489.79 301.06 109.27 o -4 13 1 315.57 458.40 170.66 o -3 13 1 184.46 171.97 105.50 o -2 13 1 11.63 20.09 73.11 o -1 13 1 301.01 179.40 79.22 o 0 13 1 79.08 12.77 72.82 o 1 13 1 265.70 143.82 71.80 o 2 13 1 6.49 0.11 69.48 o 3 13 1 232.21 139.16 70.98 o 4 13 1 306.84 209.66 71.90 o 0 0 2 59785.59 63397.52 2535.26 o -1 1 2 27315.15 29641.66 391.47 o 0 1 2 2294.91 2192.44 39.03 o 1 1 2 27822.95 29642.22 1380.05 o -2 2 2 53916.31 59381.64 1335.94 o -1 2 2 4690.01 5302.46 96.66 o 0 2 2 17331.26 18074.43 450.80 o 1 2 2 4701.19 5300.86 164.52 o 2 2 2 54117.55 58695.61 1159.49 o -3 3 2 7202.76 5595.54 119.62 o -2 3 2 3993.21 5249.37 89.51 o -1 3 2 37735.72 34044.75 306.83 o 0 3 2 685.69 441.42 35.82 o 1 3 2 37530.24 34799.65 1027.72 o 2 3 2 4175.88 5953.07 162.38 o 3 3 2 7383.67 6218.45 144.03 o -4 4 2 3603.82 3793.84 173.47 o -3 4 2 4488.77 5167.04 149.03 o -2 4 2 1807.38 1238.03 45.50 o -1 4 2 312.26 566.84 54.69 o 0 4 2 30361.90 23230.14 408.84 o 1 4 2 269.03 584.69 82.55 o 2 4 2 1670.20 1069.14 36.08 o 3 4 2 4491.00 5444.39 101.48 o 4 4 2 3449.97 3797.94 45.28 o -5 5 2 6759.63 7592.30 247.09 o -4 5 2 4113.29 4747.23 131.73 o -3 5 2 4839.52 4867.23 138.08 o -2 5 2 3773.15 4309.37 125.47 o -1 5 2 7577.19 6217.23 160.61 o 0 5 2 4882.40 4785.81 74.64 o 1 5 2 8131.97 6740.27 198.36 o 2 5 2 3605.87 3880.73 106.59 o 3 5 2 4939.99 4954.62 128.78 o 4 5 2 4095.64 4675.95 83.27 o 5 5 2 6732.38 7503.43 179.94 o -6 6 2 8199.92 8005.96 187.76 o -5 6 2 2554.87 3148.75 58.01 o -4 6 2 3715.78 3956.63 105.02 o -3 6 2 5102.43 5622.61 130.11 o -2 6 2 8558.51 8059.54 158.22 o -1 6 2 5343.67 5911.65 98.93 o 0 6 2 47.14 206.21 32.63 o 1 6 2 5308.05 6305.63 168.34 o 2 6 2 8609.19 8142.45 214.35 o 3 6 2 5063.57 5400.60 135.92 o 4 6 2 3626.56 3724.78 61.51 o 5 6 2 2451.78 2867.71 45.85 o 6 6 2 8472.04 8211.03 399.87 o -7 7 2 1500.58 1621.04 70.55 o -6 7 2 1092.84 1364.90 42.10 o -5 7 2 5577.35 5062.93 50.46 o -4 7 2 3324.15 3946.03 92.46 o -3 7 2 2164.95 2344.41 66.65 o -2 7 2 5576.60 6333.56 220.75 o -1 7 2 1100.04 869.00 40.91 o 0 7 2 1787.54 2168.37 54.96 o 1 7 2 1029.21 777.61 52.60 o 2 7 2 5500.48 6069.51 243.15 o 3 7 2 2166.86 2199.53 74.82 o 4 7 2 3095.06 3544.57 122.95 o 5 7 2 5667.17 5222.12 97.84 o 6 7 2 1094.62 1524.11 71.81 o 7 7 2 1588.68 1715.38 98.66 o -8 8 2 1458.60 1404.39 180.73 o -7 8 2 493.58 566.63 51.30 o -6 8 2 205.54 154.54 48.06 o -5 8 2 1265.02 1594.03 51.88 o -4 8 2 3518.82 3478.16 76.68 o -3 8 2 3214.27 3412.35 107.28 o -2 8 2 1350.33 1339.21 43.30 o -1 8 2 4638.39 5350.63 169.33 o 0 8 2 858.23 846.29 42.50 o 1 8 2 4334.65 5112.47 127.59 o 2 8 2 1376.24 1337.33 54.21 o 3 8 2 3462.11 3972.44 138.87 o 4 8 2 3461.87 3489.85 135.86 o 5 8 2 1287.00 1695.86 72.81 o 6 8 2 235.64 218.68 46.64 o 7 8 2 496.10 531.73 57.68 o 8 8 2 1393.35 1595.17 304.98 o -9 9 2 1624.34 1522.24 204.55 o -8 9 2 167.01 303.49 69.83 o -7 9 2 456.22 466.81 51.57 o -6 9 2 518.85 485.78 52.35 o -5 9 2 290.81 370.15 50.83 o -4 9 2 2186.51 2171.70 75.46 o -3 9 2 3137.61 2923.40 157.42 o -2 9 2 1625.06 1772.26 77.47 o -1 9 2 903.96 987.81 52.68 o 0 9 2 4167.23 4396.26 75.61 o 1 9 2 944.37 1148.22 48.17 o 2 9 2 1640.11 1877.59 72.55 o 3 9 2 3171.61 3216.47 77.23 o 4 9 2 2110.85 2117.81 82.45 o 5 9 2 255.58 368.92 46.65 o 6 9 2 531.97 574.84 57.12 o 7 9 2 432.14 395.50 67.15 o 8 9 2 169.11 340.86 84.98 o 9 9 2 1509.69 1595.35 202.08 o -9 10 2 21.95 106.43 89.19 o -8 10 2 419.15 324.93 86.29 o -7 10 2 202.86 254.66 70.16 o -6 10 2 616.45 686.02 102.60 o -5 10 2 603.05 650.12 61.82 o -4 10 2 343.32 359.76 62.68 o -3 10 2 1002.80 1001.34 60.02 o -2 10 2 1914.86 1797.72 125.07 o -1 10 2 1333.01 1465.12 92.80 o 0 10 2 136.88 305.55 64.54 o 1 10 2 1272.73 1343.49 67.11 o 2 10 2 1889.21 1808.22 69.38 o 3 10 2 1022.70 1147.43 70.59 o 4 10 2 376.39 427.52 52.44 o 5 10 2 548.19 551.07 61.88 o 6 10 2 678.35 827.89 116.42 o 7 10 2 210.98 284.51 68.67 o 8 10 2 401.25 306.24 83.61 o 9 10 2 17.01 3.15 102.78 o -8 11 2 7.17 120.33 92.33 o -7 11 2 338.11 435.78 137.08 o -6 11 2 326.29 414.02 157.89 o -5 11 2 280.91 340.32 96.70 o -4 11 2 226.12 249.21 81.99 o -3 11 2 736.13 670.56 73.99 o -2 11 2 1711.92 1736.98 133.62 o -1 11 2 337.08 323.66 72.87 o 0 11 2 562.11 580.06 64.37 o 1 11 2 306.53 330.52 55.20 o 2 11 2 1671.10 1765.36 57.89 o 3 11 2 742.38 740.51 52.75 o 4 11 2 198.35 174.38 55.12 o 5 11 2 230.92 378.85 114.94 o 6 11 2 306.05 328.42 90.08 o 7 11 2 377.98 350.90 103.05 o 8 11 2 3.42 5.37 101.29 o -6 12 2 156.99 136.37 106.18 o -5 12 2 318.37 223.46 87.70 o -4 12 2 696.37 464.99 107.10 o -3 12 2 537.54 239.13 85.33 o -2 12 2 158.40 182.05 102.09 o -1 12 2 1245.35 1000.03 103.20 o 0 12 2 7.98 52.22 64.16 o 1 12 2 1162.65 878.53 101.08 o 2 12 2 146.31 75.52 65.41 o 3 12 2 625.91 444.19 64.63 o 4 12 2 642.92 575.18 63.98 o 5 12 2 308.87 338.95 88.49 o 6 12 2 163.16 193.58 92.82 o -4 13 2 286.54 99.81 110.79 o -3 13 2 64.71 130.18 113.73 o -2 13 2 178.05 153.21 88.62 o -1 13 2 99.29 141.26 70.95 o 0 13 2 1009.15 675.22 132.66 o 1 13 2 113.29 75.14 70.76 o 2 13 2 225.55 45.76 69.08 o 3 13 2 56.31 26.04 69.31 o 4 13 2 266.36 121.95 61.71 o 0 1 3 4217.80 3384.93 121.14 o -1 2 3 3207.33 2364.87 67.23 o 0 2 3 604.78 902.33 41.41 o 1 2 3 3298.30 2664.10 104.96 o -2 3 3 2926.37 1901.89 64.37 o -1 3 3 1077.00 1273.31 36.57 o 0 3 3 345.56 1044.25 25.45 o 1 3 3 986.16 1211.09 41.48 o 2 3 3 2907.87 2041.58 72.66 o -3 4 3 4096.30 3440.33 59.44 o -2 4 3 3145.63 3413.71 43.30 o -1 4 3 1708.40 2833.00 69.62 o 0 4 3 18.66 171.73 27.23 o 1 4 3 1700.68 2778.85 66.62 o 2 4 3 2959.27 3205.14 43.36 o 3 4 3 4111.45 3656.05 94.70 o -4 5 3 5085.96 4904.35 111.80 o -3 5 3 3171.63 3881.31 57.69 o -2 5 3 1864.71 1412.44 45.49 o -1 5 3 2474.68 2736.30 72.46 o 0 5 3 2514.68 3472.08 48.04 o 1 5 3 2412.52 2732.14 58.51 o 2 5 3 2038.90 1663.93 52.72 o 3 5 3 2976.28 3614.61 112.60 o 4 5 3 5228.01 5059.99 68.61 o -5 6 3 392.20 387.41 38.22 o -4 6 3 1375.19 1813.66 89.06 o -3 6 3 4249.17 3890.94 116.14 o -2 6 3 1391.00 1497.36 50.55 o -1 6 3 900.55 754.04 37.43 o 0 6 3 3803.18 4679.13 105.80 o 1 6 3 1018.39 934.21 40.06 o 2 6 3 1370.48 1573.17 47.41 o 3 6 3 4466.38 4269.96 67.40 o 4 6 3 1249.10 1608.90 48.03 o 5 6 3 412.50 461.04 42.85 o -6 7 3 3361.61 3102.49 61.28 o -5 7 3 271.71 405.23 43.85 o -4 7 3 75.93 138.43 52.34 o -3 7 3 623.05 738.75 50.98 o -2 7 3 2413.40 2362.22 56.51 o -1 7 3 1449.12 1663.10 44.30 o 0 7 3 1214.00 934.91 51.31 o 1 7 3 1193.91 1342.74 56.41 o 2 7 3 2449.56 2287.15 58.04 o 3 7 3 694.06 803.07 43.19 o 4 7 3 53.88 131.81 41.83 o 5 7 3 221.15 319.10 42.74 o 6 7 3 3427.17 3262.04 62.07 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