#------------------------------------------------------------------------------ #$Date: 2023-06-06 07:46:15 +0300 (Tue, 06 Jun 2023) $ #$Revision: 284363 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312128.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_2312128 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.4131 _cell_length_b 11.4131 _cell_length_c 15.5776 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7498 _cod_data_source_file zo3032Coen3NH4Clsup5.hkl _cod_data_source_block Coen3NH4Cl _shelx_title ' nd1926 in P-3c1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.90 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, 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 0 1 0 6512.41 6753.79 30.82 o -1 2 0 22551.47 21920.36 122.73 o 0 2 0 57.47 46.87 13.39 o -1 3 0 633.26 718.31 14.62 o 0 3 0 1205.63 1199.58 28.12 o -2 4 0 12573.52 12708.23 72.39 o -1 4 0 556.79 583.79 14.33 o 0 4 0 3334.66 3282.19 33.92 o -2 5 0 20.69 21.34 12.89 o -1 5 0 13849.08 13793.70 56.85 o 0 5 0 1454.65 1340.15 37.01 o -3 6 0 23826.79 23642.99 124.24 o -2 6 0 1511.27 1418.75 24.23 o -1 6 0 83.61 78.75 14.10 o 0 6 0 7481.78 7486.88 55.87 o -3 7 0 4381.86 4637.51 36.03 o -2 7 0 5730.43 5802.21 39.31 o -1 7 0 743.09 876.63 21.60 o 0 7 0 6119.81 6123.72 70.16 o -4 8 0 660.78 764.01 30.36 o -3 8 0 1320.91 1454.24 26.23 o -2 8 0 600.07 629.07 21.64 o -1 8 0 11325.17 11308.89 61.00 o 0 8 0 1760.45 1774.83 46.28 o -4 9 0 3.45 11.43 18.76 o -3 9 0 7274.68 7412.07 53.53 o -2 9 0 203.56 197.24 23.68 o -1 9 0 530.31 579.51 27.67 o 0 9 0 2122.02 2286.64 65.57 o -5 10 0 1948.39 1895.42 46.69 o -4 10 0 104.11 60.60 22.81 o -3 10 0 2580.88 2513.27 40.49 o -2 10 0 6500.83 6333.72 59.04 o -1 10 0 631.11 699.61 31.39 o 0 10 0 5742.88 5640.25 100.75 o -5 11 0 200.47 225.74 26.52 o -4 11 0 3234.71 3087.32 46.45 o -3 11 0 358.45 368.80 28.95 o -2 11 0 30.08 35.23 27.76 o -1 11 0 694.59 718.38 39.39 o 0 11 0 505.12 530.09 55.51 o -6 12 0 327.29 327.37 46.05 o -5 12 0 19.24 17.61 27.57 o -4 12 0 70.79 81.02 27.23 o -3 12 0 1562.15 1540.89 39.88 o -2 12 0 162.20 183.80 36.40 o -1 12 0 369.53 367.27 40.78 o 0 12 0 2581.38 2559.00 85.28 o -6 13 0 16.98 11.27 31.71 o -5 13 0 2054.28 2109.42 54.78 o -4 13 0 9.14 -31.08 31.08 o -3 13 0 546.68 617.64 40.75 o -2 13 0 1276.66 1342.17 50.61 o -1 13 0 4.46 54.76 40.62 o 0 13 0 144.31 160.99 64.67 o -7 14 0 5225.17 5273.61 117.10 o -6 14 0 684.99 751.00 43.32 o -5 14 0 43.81 42.94 36.23 o -4 14 0 1023.92 993.50 48.78 o -3 14 0 143.47 167.63 41.45 o -2 14 0 173.66 155.58 45.06 o -7 15 0 556.04 572.88 49.32 o -6 15 0 2677.85 2668.13 86.73 o -1 2 1 271.82 334.89 9.86 o -2 3 1 3310.12 3536.53 24.67 o -1 3 1 2923.84 3309.03 23.62 o -3 4 1 2441.75 2370.94 24.08 o -2 4 1 260.40 316.06 13.28 o -1 4 1 2235.40 2294.19 23.60 o -4 5 1 2628.10 2446.15 25.11 o -3 5 1 1741.83 1849.54 23.54 o -2 5 1 2013.56 2053.22 25.12 o -1 5 1 2305.00 2305.48 25.63 o -5 6 1 3886.37 4061.09 31.33 o -4 6 1 3535.03 3421.64 30.95 o -3 6 1 2220.33 2231.45 26.68 o -2 6 1 3829.27 3588.01 30.16 o -1 6 1 4237.04 4230.95 32.87 o -6 7 1 529.03 577.77 18.59 o -5 7 1 2505.66 2466.16 30.51 o -4 7 1 60.38 114.19 16.35 o -3 7 1 72.74 100.30 15.05 o -2 7 1 2217.97 2268.85 29.58 o -1 7 1 438.28 510.90 18.29 o -7 8 1 324.06 334.76 20.73 o -6 8 1 1374.64 1485.45 27.35 o -5 8 1 1421.45 1565.35 27.68 o -4 8 1 1191.73 1259.33 24.01 o -3 8 1 1715.91 1750.72 27.13 o -2 8 1 1257.96 1372.10 24.64 o -1 8 1 275.90 293.59 19.54 o -8 9 1 664.12 706.51 27.90 o -7 9 1 897.33 1005.92 28.24 o -6 9 1 1101.96 1121.38 28.15 o -5 9 1 1755.80 1839.36 30.70 o -4 9 1 1570.70 1600.49 28.14 o -3 9 1 917.04 947.33 25.89 o -2 9 1 901.29 956.31 26.56 o -1 9 1 691.40 765.38 29.93 o -9 10 1 534.95 511.28 31.35 o -8 10 1 480.16 528.59 28.07 o -7 10 1 24.95 51.54 22.23 o -6 10 1 183.63 225.25 24.88 o -5 10 1 431.47 390.73 24.02 o -4 10 1 171.91 165.72 23.47 o -3 10 1 25.61 29.76 22.92 o -2 10 1 417.16 421.76 28.31 o -1 10 1 442.99 467.21 30.27 o -10 11 1 274.84 243.85 32.85 o -9 11 1 109.46 67.00 27.50 o -8 11 1 430.21 473.68 28.13 o -7 11 1 88.76 110.48 24.62 o -6 11 1 762.68 870.86 30.44 o -5 11 1 680.13 728.32 31.58 o -4 11 1 91.88 134.23 26.51 o -3 11 1 357.00 400.88 29.73 o -2 11 1 101.17 147.33 33.14 o -1 11 1 324.69 315.97 38.43 o -11 12 1 87.46 54.41 41.77 o -10 12 1 103.50 97.24 33.63 o -9 12 1 358.33 343.12 29.61 o -8 12 1 265.72 227.50 28.36 o -7 12 1 384.67 372.17 29.10 o -6 12 1 1597.70 1577.50 40.35 o -5 12 1 463.23 473.17 33.92 o -4 12 1 300.75 309.48 32.21 o -3 12 1 422.57 401.13 37.56 o -2 12 1 117.10 173.93 38.66 o -1 12 1 85.37 174.44 41.53 o -12 13 1 458.74 415.13 47.96 o -11 13 1 414.70 339.56 41.99 o -10 13 1 60.29 46.95 35.89 o -9 13 1 221.66 207.42 31.23 o -8 13 1 279.48 332.11 32.68 o -7 13 1 42.60 36.22 32.42 o -6 13 1 50.13 24.92 35.93 o -5 13 1 231.59 240.07 37.06 o -4 13 1 267.68 235.58 36.97 o -3 13 1 72.76 52.14 38.67 o -2 13 1 482.27 533.39 45.77 o -1 13 1 391.73 388.57 45.88 o -12 14 1 500.40 525.32 56.42 o -11 14 1 14.61 23.13 42.24 o -10 14 1 58.19 22.45 46.41 o -9 14 1 665.35 689.20 47.01 o -8 14 1 271.30 252.36 38.63 o -7 14 1 83.87 30.24 40.29 o -6 14 1 226.12 267.04 38.28 o -5 14 1 590.18 611.81 41.63 o -4 14 1 70.04 58.71 40.74 o -3 14 1 17.44 48.44 41.39 o -2 14 1 468.77 351.33 60.81 o -9 15 1 965.01 961.76 68.94 o -8 15 1 75.96 120.28 49.63 o -7 15 1 69.71 105.38 45.33 o -6 15 1 879.70 854.59 48.48 o 0 0 2 96.85 143.50 17.23 o -1 1 2 14885.74 13843.57 97.79 o 0 1 2 14683.40 13832.22 87.72 o -2 2 2 4689.23 4676.20 39.31 o -1 2 2 333.90 402.59 14.78 o 0 2 2 4615.15 4557.10 35.64 o -3 3 2 42517.39 42814.06 182.49 o -2 3 2 12874.06 13387.12 48.90 o -1 3 2 14047.85 14114.54 55.46 o 0 3 2 40923.49 41977.50 274.54 o -4 4 2 1559.19 1477.50 29.80 o -3 4 2 5879.13 5897.82 32.06 o -2 4 2 367.65 425.94 12.94 o -1 4 2 6040.54 5891.43 32.11 o 0 4 2 1553.99 1403.98 40.98 o -5 5 2 1027.69 1086.48 29.27 o -4 5 2 1964.93 2047.58 24.10 o -3 5 2 1873.30 1867.64 22.88 o -2 5 2 2115.23 1997.27 23.32 o -1 5 2 2226.30 2177.29 24.83 o 0 5 2 1071.92 1144.04 35.71 o -6 6 2 720.99 723.15 29.03 o -5 6 2 2961.77 2928.28 28.47 o -4 6 2 3013.28 2945.95 27.93 o -3 6 2 96.11 104.36 14.49 o -2 6 2 3187.18 3044.64 29.16 o -1 6 2 3385.58 3166.20 29.37 o 0 6 2 869.93 823.92 26.66 o -7 7 2 27260.03 27453.07 150.59 o -6 7 2 5321.46 5125.47 39.27 o -5 7 2 244.88 235.73 14.70 o -4 7 2 1784.38 1723.58 25.66 o -3 7 2 1811.25 1745.02 25.90 o -2 7 2 295.71 260.74 16.59 o -1 7 2 4902.86 4914.80 37.65 o 0 7 2 27755.55 27517.54 223.18 o -8 8 2 4366.64 4316.56 61.52 o -7 8 2 1530.89 1623.72 28.51 o -6 8 2 3048.18 3028.68 33.87 o -5 8 2 7009.15 6827.03 46.10 o -4 8 2 612.92 611.54 20.57 o -3 8 2 6699.26 6610.36 42.42 o -2 8 2 3081.21 2949.89 32.73 o -1 8 2 1419.10 1509.05 27.54 o 0 8 2 4171.31 4184.70 63.67 o -9 9 2 589.56 632.53 44.67 o -8 9 2 1508.38 1621.09 37.51 o -7 9 2 1342.61 1400.98 30.71 o -6 9 2 275.49 273.91 23.58 o -5 9 2 2184.98 2221.68 34.55 o -4 9 2 2223.68 2275.21 34.68 o -3 9 2 312.96 296.64 21.13 o -2 9 2 1117.33 1155.09 27.89 o -1 9 2 1626.12 1724.42 35.27 o 0 9 2 584.42 680.26 43.23 o -10 10 2 1328.04 1323.06 63.83 o -9 10 2 2049.76 2063.17 42.49 o -8 10 2 172.26 178.36 25.24 o -7 10 2 423.08 428.99 26.34 o -6 10 2 2929.59 2932.41 42.46 o -5 10 2 269.93 242.12 24.09 o -4 10 2 2663.55 2740.14 40.17 o -3 10 2 456.59 489.55 26.36 o -2 10 2 206.41 233.44 27.42 o -1 10 2 2137.43 2181.13 46.28 o 0 10 2 1599.56 1515.88 65.85 o -11 11 2 3689.49 3603.86 86.22 o -10 11 2 226.70 203.56 32.86 o -9 11 2 993.23 1076.08 35.15 o -8 11 2 253.93 289.10 27.73 o -7 11 2 105.04 136.14 25.85 o -6 11 2 1757.36 1934.41 38.18 o -5 11 2 1799.13 1902.68 38.54 o -4 11 2 113.58 148.17 28.49 o -3 11 2 299.17 359.03 34.67 o -2 11 2 1040.75 1152.30 41.75 o -1 11 2 263.98 322.95 39.85 o 0 11 2 3822.19 3657.71 97.57 o -12 12 2 76.99 89.48 61.86 o -11 12 2 987.55 1055.51 44.74 o -10 12 2 695.40 749.66 38.68 o -9 12 2 915.11 906.74 34.28 o -8 12 2 2222.68 2337.74 42.70 o -7 12 2 2014.91 2058.72 40.36 o -6 12 2 1.39 13.96 30.49 o -5 12 2 1843.49 1872.82 62.02 o -4 12 2 2179.45 2226.88 59.76 o -3 12 2 766.60 740.81 41.27 o -2 12 2 706.56 793.62 44.51 o -1 12 2 1144.14 1110.32 50.36 o 0 12 2 70.30 111.03 69.68 o -13 13 2 37.36 66.94 81.41 o -12 13 2 22.08 29.65 44.74 o -11 13 2 317.60 380.06 47.05 o -10 13 2 3128.91 3082.25 70.92 o -9 13 2 2000.56 2213.42 47.96 o -8 13 2 70.57 48.31 33.00 o -7 13 2 790.64 795.05 39.24 o -6 13 2 838.27 881.23 46.62 o -5 13 2 83.24 58.42 36.52 o -4 13 2 1831.59 1833.14 53.28 o -3 13 2 3118.52 3000.17 90.56 o -2 13 2 265.54 284.93 44.95 o -1 13 2 18.88 28.24 45.20 o 0 13 2 43.42 144.92 72.79 o -12 14 2 249.50 261.37 142.27 o -11 14 2 501.86 503.01 51.41 o -10 14 2 148.37 141.24 46.88 o -9 14 2 693.68 731.96 45.04 o -8 14 2 1598.74 1548.34 50.99 o -7 14 2 10.18 -17.47 41.30 o -6 14 2 1480.49 1514.30 56.42 o -5 14 2 695.57 688.41 46.48 o -4 14 2 177.49 165.16 43.96 o -3 14 2 498.97 498.07 47.20 o -9 15 2 144.06 261.07 80.52 o -8 15 2 62.43 57.25 45.76 o -7 15 2 73.80 103.85 44.58 o -6 15 2 165.77 150.43 62.75 o -1 2 3 2664.77 2513.86 23.35 o -2 3 3 9523.71 9362.03 40.06 o -1 3 3 11178.58 10259.77 49.00 o -3 4 3 3521.89 3534.69 27.49 o -2 4 3 9369.47 8675.46 38.46 o -1 4 3 3725.31 3648.67 25.60 o -4 5 3 2188.96 2048.41 24.26 o -3 5 3 4179.02 4027.07 29.40 o -2 5 3 4910.92 4428.92 30.58 o -1 5 3 1988.63 2002.01 23.47 o -5 6 3 2102.96 2085.26 27.58 o -4 6 3 2071.87 2214.35 26.53 o -3 6 3 4.22 31.01 14.38 o -2 6 3 2217.47 2266.93 26.96 o -1 6 3 1783.71 1870.58 24.89 o -6 7 3 650.44 692.48 20.86 o -5 7 3 602.00 602.24 18.15 o -4 7 3 150.51 161.87 17.06 o -3 7 3 170.45 193.86 16.75 o -2 7 3 726.99 718.80 19.58 o -1 7 3 681.90 679.92 20.88 o -7 8 3 531.13 556.25 22.46 o -6 8 3 1432.99 1497.10 27.53 o -5 8 3 459.74 527.45 20.78 o -4 8 3 360.37 397.95 18.89 o -3 8 3 484.16 520.41 20.41 o -2 8 3 1518.02 1604.85 26.87 o -1 8 3 464.96 435.65 21.54 o -8 9 3 463.59 468.39 27.62 o -7 9 3 682.15 677.25 26.33 o -6 9 3 1070.69 1135.13 28.37 o -5 9 3 421.04 493.26 23.49 o -4 9 3 449.43 519.30 23.98 o -3 9 3 1134.61 1187.60 26.74 o -2 9 3 823.59 799.11 26.20 o -1 9 3 483.48 543.15 29.72 o -9 10 3 261.92 180.34 29.19 o -8 10 3 99.43 109.80 26.04 o -7 10 3 7.94 2.58 23.69 o -6 10 3 652.96 666.50 27.75 o -5 10 3 90.09 63.99 23.90 o -4 10 3 632.47 653.46 27.49 o -3 10 3 9.53 44.03 26.67 o -2 10 3 99.84 124.65 30.99 o -1 10 3 316.17 301.57 32.45 o -10 11 3 16.72 26.86 32.56 o -9 11 3 377.29 425.99 32.59 o -8 11 3 396.08 380.58 29.58 o -7 11 3 86.48 108.33 25.98 o -6 11 3 826.41 914.97 32.88 o -5 11 3 961.66 1023.12 34.67 o -4 11 3 101.28 129.02 33.40 o -3 11 3 457.99 458.02 35.93 o -2 11 3 388.75 426.10 36.15 o -1 11 3 13.85 44.40 36.25 o -11 12 3 16.63 -24.10 36.89 o -10 12 3 43.55 105.55 37.59 o -9 12 3 1020.48 1071.84 41.87 o -8 12 3 460.39 464.07 35.11 o -7 12 3 190.01 201.72 30.74 o -6 12 3 1435.09 1518.21 42.35 o -5 12 3 175.18 238.32 40.80 o -4 12 3 499.48 462.86 39.73 o -3 12 3 848.85 883.69 42.87 o -2 12 3 50.73 126.55 38.97 o -1 12 3 16.03 -7.69 40.42 o -12 13 3 321.47 338.96 46.57 o -11 13 3 292.64 291.70 42.96 o -10 13 3 45.95 75.33 38.30 o -9 13 3 758.69 694.98 39.67 o -8 13 3 441.84 351.18 37.56 o -7 13 3 88.13 98.76 37.38 o -6 13 3 80.85 97.42 42.98 o -5 13 3 429.76 389.41 43.14 o -4 13 3 639.17 638.59 44.75 o -3 13 3 47.03 68.03 42.44 o -2 13 3 259.69 216.63 44.84 o -1 13 3 386.01 464.24 50.09 o -11 14 3 52.11 101.08 49.71 o -10 14 3 4.20 12.55 42.15 o -9 14 3 542.23 507.57 48.09 o -8 14 3 228.49 133.08 39.54 o -7 14 3 87.04 48.47 51.40 o -6 14 3 241.61 308.77 45.38 o -5 14 3 573.45 538.18 47.85 o -4 14 3 4.08 44.48 45.74 o -3 14 3 43.51 97.10 57.41 o -8 15 3 19.66 -75.48 75.48 o -7 15 3 18.75 19.17 70.99 o 0 0 4 78341.69 79392.37 693.73 o -1 1 4 7144.88 7408.31 51.56 o 0 1 4 7340.61 7488.27 47.87 o -2 2 4 803.91 762.22 27.96 o -1 2 4 82.49 131.72 12.39 o 0 2 4 970.20 918.02 31.10 o -3 3 4 594.62 636.68 20.32 o -2 3 4 10816.77 10963.88 44.93 o -1 3 4 12160.42 11594.38 54.10 o 0 3 4 550.22 611.76 21.61 o -4 4 4 16726.46 16949.20 100.47 o -3 4 4 2515.35 2742.35 24.63 o -2 4 4 4270.66 4195.40 28.64 o -1 4 4 2813.06 2941.21 25.27 o 0 4 4 18225.90 17705.40 94.82 o -5 5 4 8393.83 7902.49 61.18 o -4 5 4 7647.29 7425.73 38.85 o -3 5 4 4210.20 4432.82 32.92 o -2 5 4 4594.87 4542.60 34.56 o -1 5 4 8247.29 7694.48 40.22 o 0 5 4 8073.72 7737.50 56.07 o -6 6 4 225.85 190.45 27.59 o -5 6 4 1471.17 1543.75 24.16 o -4 6 4 7386.70 7332.27 41.53 o -3 6 4 12048.21 11645.74 74.67 o -2 6 4 7408.35 7279.08 47.96 o -1 6 4 1467.68 1522.28 21.92 o 0 6 4 262.87 209.87 22.76 o -7 7 4 5699.31 5766.84 62.33 o -6 7 4 1201.17 1249.84 25.37 o -5 7 4 546.78 526.80 19.23 o -4 7 4 256.78 292.18 18.44 o -3 7 4 260.89 273.41 17.12 o -2 7 4 537.04 473.85 19.51 o -1 7 4 1057.03 1115.94 21.58 o 0 7 4 5596.44 5579.55 73.28 o -8 8 4 344.26 371.01 32.36 o -7 8 4 596.04 635.24 23.98 o -6 8 4 1934.36 1989.57 31.17 o -5 8 4 4556.24 4661.66 40.68 o -4 8 4 17.45 26.31 18.40 o -3 8 4 4317.26 4499.20 40.24 o -2 8 4 1896.28 1911.44 29.18 o -1 8 4 559.41 554.57 24.17 o 0 8 4 334.67 324.51 35.95 o -9 9 4 556.19 484.87 42.07 o -8 9 4 1469.41 1551.45 34.50 o -7 9 4 2357.12 2428.98 38.32 o -6 9 4 3113.47 3037.49 41.44 o -5 9 4 1047.85 1153.15 28.56 o -4 9 4 1244.00 1362.15 29.82 o -3 9 4 2714.02 2727.61 42.44 o -2 9 4 2337.80 2325.10 45.08 o -1 9 4 1477.30 1475.19 39.86 o 0 9 4 669.66 644.65 44.85 o -10 10 4 1004.60 1005.05 56.87 o -9 10 4 2550.93 2610.98 48.99 o -8 10 4 3925.79 4005.37 52.83 o -7 10 4 4198.73 4213.42 49.08 o -6 10 4 2777.22 2715.51 41.93 o -5 10 4 552.02 615.36 29.39 o -4 10 4 2631.66 2636.79 45.43 o -3 10 4 4116.68 4231.40 57.82 o -2 10 4 3727.42 3745.44 59.45 o -1 10 4 2611.57 2591.87 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