#------------------------------------------------------------------------------ #$Date: 2019-06-12 07:24:17 +0300 (Wed, 12 Jun 2019) $ #$Revision: 215865 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021660.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_2021660 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 13.2027 _cell_length_b 13.2027 _cell_length_c 18.3116 _exptl_crystal_F_000 1528.00 _reflns_d_resolution_high 0.8412 _cod_data_source_file yp3179Isup2.hkl _cod_data_source_block I _shelx_title ' ZNZ1252_NiO_0m_a.res in P6(3)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 407.91 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -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 2 0 31652.07 29333.63 264.68 o -2 3 0 51204.84 53316.48 747.91 o -1 3 0 48132.91 66249.38 560.21 o 0 3 0 51447.73 42073.97 407.83 o -3 4 0 33926.86 34061.37 282.76 o -1 4 0 27093.17 20997.44 179.77 o 0 4 0 2224.87 1171.94 21.81 o -4 5 0 25336.90 25602.45 243.07 o -3 5 0 56.73 702.88 30.49 o -2 5 0 1147.66 2212.78 34.57 o -1 5 0 2994.62 5378.06 100.73 o 0 5 0 30304.34 24987.23 248.80 o -5 6 0 99.83 133.80 11.92 o -4 6 0 911.48 609.96 29.03 o -3 6 0 11821.89 8593.98 125.59 o -2 6 0 19287.20 15631.17 171.92 o -1 6 0 1798.67 1661.49 33.60 o 0 6 0 22363.23 19661.60 221.35 o -6 7 0 23164.73 22724.94 244.05 o -5 7 0 24146.86 23430.76 264.96 o -4 7 0 7985.50 6309.84 103.72 o -3 7 0 1457.57 1822.98 49.47 o -2 7 0 2994.43 2060.19 59.05 o -1 7 0 70.77 594.56 36.96 o 0 7 0 2394.48 2006.88 52.11 o -7 8 0 11101.04 9023.13 128.99 o -6 8 0 74.55 239.49 21.00 o -5 8 0 214.13 66.54 19.54 o -4 8 0 10829.52 8578.64 135.83 o -3 8 0 109.86 34.72 20.91 o -2 8 0 7721.61 6668.70 114.53 o -1 8 0 1932.63 1804.38 51.16 o 0 8 0 936.79 1033.00 45.40 o -8 9 0 34538.32 34871.44 410.58 o -7 9 0 132.64 217.32 33.48 o -6 9 0 96201.97 93839.09 1177.80 o -5 9 0 5054.43 6205.10 122.80 o -4 9 0 11786.62 12717.20 205.94 o -3 9 0 12622.57 12503.88 223.10 o -2 9 0 2832.39 2382.82 90.48 o -1 9 0 10331.75 9713.67 177.60 o 0 9 0 20876.33 20333.46 298.95 o -9 10 0 9674.48 9337.71 149.07 o -8 10 0 8368.51 8860.84 145.95 o -7 10 0 1072.42 902.43 53.83 o -6 10 0 59.63 189.21 32.83 o -5 10 0 3578.41 3096.72 89.07 o -4 10 0 549.72 527.63 56.55 o -3 10 0 2257.88 1998.85 79.23 o -2 10 0 1917.62 2316.29 75.40 o -1 10 0 164.81 337.97 38.88 o 0 10 0 120.27 49.56 30.91 o -10 11 0 53.35 36.54 34.41 o -9 11 0 11.75 135.60 29.80 o -8 11 0 10153.66 9916.92 182.74 o -7 11 0 1083.49 786.85 52.93 o -6 11 0 1977.86 1908.82 77.46 o -5 11 0 34.41 25.68 33.93 o -4 11 0 3055.90 2729.88 95.87 o -3 11 0 1033.73 1003.45 91.55 o -2 11 0 5424.84 4604.74 129.83 o -1 11 0 373.75 355.48 41.52 o 0 11 0 23.52 42.59 37.74 o -11 12 0 1727.35 1786.10 87.90 o -10 12 0 74.01 32.06 42.23 o -9 12 0 2257.31 2825.60 101.62 o -8 12 0 4116.35 3868.77 133.98 o -7 12 0 1549.63 1637.52 79.01 o -6 12 0 729.45 874.18 60.62 o -5 12 0 2230.72 2034.74 89.63 o -4 12 0 98.83 164.07 46.12 o -3 12 0 5934.02 6221.00 159.35 o -2 12 0 21.46 36.71 64.71 o -1 12 0 29.49 75.09 39.29 o 0 12 0 2208.23 2653.66 96.49 o -12 13 0 1810.85 2229.75 107.59 o -11 13 0 9.97 67.66 67.63 o -10 13 0 172.88 108.39 58.41 o -9 13 0 76.71 142.62 48.07 o -8 13 0 6741.25 6817.08 160.51 o -7 13 0 893.23 829.37 66.63 o -6 13 0 500.55 664.51 60.43 o -5 13 0 970.50 1082.94 77.00 o -4 13 0 1025.65 1030.55 95.18 o -3 13 0 3913.71 3854.82 137.13 o -2 13 0 1247.89 1314.12 81.74 o -1 13 0 742.64 614.16 68.16 o 0 13 0 713.77 638.57 77.13 o -13 14 0 1347.55 1807.53 126.72 o -12 14 0 3.93 96.79 80.31 o -11 14 0 3535.00 4376.07 143.79 o -10 14 0 92.90 228.80 57.17 o -9 14 0 941.49 488.49 73.21 o -8 14 0 279.25 339.37 59.53 o -7 14 0 3.82 -40.58 49.56 o -6 14 0 1215.16 1711.32 101.11 o -5 14 0 120.42 188.24 61.17 o -4 14 0 2413.10 2361.04 120.98 o -3 14 0 123.78 127.65 63.07 o -2 14 0 192.87 181.41 105.61 o -1 14 0 279.02 625.00 89.57 o -11 15 0 6.09 3.15 63.64 o -10 15 0 381.84 325.62 65.98 o -9 15 0 190.58 265.30 66.90 o -8 15 0 5163.30 6131.50 172.67 o -7 15 0 637.48 507.23 71.53 o -6 15 0 1215.25 1505.53 98.99 o -5 15 0 5397.29 5472.17 220.61 o -4 15 0 208.23 285.91 74.28 o 0 1 1 28064.17 24182.76 780.51 o -1 2 1 60525.75 70420.48 492.24 o -2 3 1 1216.68 1506.19 15.12 o -1 3 1 1365.39 2312.03 20.04 o 0 3 1 28826.33 32838.84 198.25 o -3 4 1 28072.51 30100.56 190.19 o -2 4 1 388.69 905.53 14.68 o -1 4 1 201.40 591.24 18.54 o 0 4 1 311.89 837.68 12.97 o -4 5 1 253.29 585.70 13.63 o -3 5 1 4097.49 4087.93 40.55 o -2 5 1 10829.68 11897.94 89.46 o -1 5 1 6086.81 4560.01 40.87 o 0 5 1 2679.16 4098.57 39.48 o -5 6 1 3949.40 3617.86 38.04 o -4 6 1 858.56 1090.28 20.79 o -3 6 1 861.72 584.57 22.74 o -2 6 1 1330.48 1143.19 21.91 o -1 6 1 3255.97 3147.87 34.95 o 0 6 1 9450.21 9279.80 80.59 o -6 7 1 5114.29 4735.84 50.96 o -5 7 1 4966.61 4138.85 48.15 o -4 7 1 14240.41 13246.41 123.67 o -3 7 1 1164.27 1291.65 35.35 o -2 7 1 174.52 320.43 22.40 o -1 7 1 4912.10 5033.05 55.32 o 0 7 1 3417.01 3687.22 44.30 o -7 8 1 7812.18 6924.07 74.45 o -6 8 1 410.29 316.49 22.46 o -5 8 1 11221.66 10050.13 103.01 o -4 8 1 7987.70 8255.31 86.75 o -3 8 1 255.16 448.23 26.48 o -2 8 1 3631.96 3980.35 55.65 o -1 8 1 1955.61 2227.14 65.47 o 0 8 1 7165.68 7587.33 89.98 o -8 9 1 2682.11 2232.59 40.52 o -7 9 1 6080.10 5512.12 67.86 o -6 9 1 44.96 330.86 29.46 o -5 9 1 9695.91 9682.46 109.70 o -4 9 1 2060.22 1797.73 61.36 o -3 9 1 6568.07 7288.92 93.06 o -2 9 1 70.82 93.88 18.08 o -1 9 1 1890.68 1895.77 47.27 o 0 9 1 6610.24 6494.14 94.26 o -9 10 1 789.01 758.78 29.45 o -8 10 1 7668.59 7924.32 94.67 o -7 10 1 12422.79 12121.48 134.83 o -6 10 1 6373.08 5581.35 82.25 o -5 10 1 2917.76 2841.34 58.74 o -4 10 1 433.02 496.05 30.38 o -3 10 1 21.45 162.01 25.74 o -2 10 1 4655.53 4001.88 79.59 o -1 10 1 174.39 144.99 21.19 o 0 10 1 6036.55 6127.66 86.38 o -10 11 1 22.03 59.07 25.03 o -9 11 1 4745.64 4296.66 68.04 o -8 11 1 505.98 720.16 30.53 o -7 11 1 1093.65 1358.07 62.84 o -6 11 1 9.55 27.47 22.91 o -5 11 1 305.82 323.66 28.12 o -4 11 1 654.68 758.17 40.24 o -3 11 1 2245.26 2094.30 53.28 o -2 11 1 31.58 91.85 25.58 o -1 11 1 185.81 153.53 29.39 o 0 11 1 3.17 -14.23 25.33 o -11 12 1 17.43 16.93 31.39 o -10 12 1 39.54 83.97 30.35 o -9 12 1 561.79 601.41 45.74 o -8 12 1 190.44 261.39 33.87 o -7 12 1 312.89 245.51 31.00 o -6 12 1 3007.55 2775.17 70.64 o -5 12 1 205.36 298.41 32.64 o -4 12 1 963.80 1020.84 48.89 o -3 12 1 2244.90 2245.37 73.19 o -2 12 1 897.59 720.59 40.20 o -1 12 1 19.47 27.45 31.43 o 0 12 1 1175.18 1064.45 61.33 o -12 13 1 17.24 31.87 37.72 o -11 13 1 659.14 818.74 47.68 o -10 13 1 39.92 49.48 42.81 o -9 13 1 3159.47 3339.63 81.22 o -8 13 1 2.35 34.15 30.86 o -7 13 1 567.39 586.27 42.70 o -6 13 1 3.24 -36.66 30.66 o -5 13 1 246.50 154.98 37.78 o -4 13 1 1490.80 1345.31 59.34 o -3 13 1 1495.42 1257.62 57.09 o -2 13 1 1009.59 1084.52 55.16 o -1 13 1 1714.95 1808.86 70.91 o 0 13 1 23.60 56.35 47.51 o -13 14 1 26.60 43.59 57.84 o -12 14 1 341.21 344.36 46.55 o -11 14 1 337.61 428.83 49.82 o -10 14 1 493.25 358.34 41.67 o -9 14 1 16.63 33.46 35.93 o -8 14 1 140.40 182.38 37.87 o -7 14 1 190.45 276.93 40.32 o -6 14 1 1111.42 1233.21 65.21 o -5 14 1 1234.70 1210.62 62.71 o -4 14 1 1419.35 1646.90 71.44 o -3 14 1 871.50 921.94 62.51 o -2 14 1 1272.91 1470.12 71.54 o -1 14 1 123.09 102.41 75.62 o -11 15 1 452.51 478.38 57.65 o -10 15 1 41.66 122.97 50.54 o -9 15 1 1169.45 1358.07 95.57 o -8 15 1 8.19 48.31 41.57 o -7 15 1 215.77 216.74 45.39 o -6 15 1 148.09 275.81 54.70 o -5 15 1 185.86 281.96 49.64 o -4 15 1 260.26 348.83 52.79 o 0 1 2 946.91 744.09 11.52 o 0 2 2 4748.39 4188.77 31.20 o -2 3 2 10082.68 15313.94 104.45 o -1 3 2 1554.50 2574.87 27.98 o 0 3 2 56864.55 58638.76 347.68 o -3 4 2 243.76 816.42 12.48 o -2 4 2 670.96 1544.14 17.57 o 0 4 2 4289.51 5322.67 40.92 o -4 5 2 436.26 601.72 15.01 o -3 5 2 1112.53 2568.15 30.09 o -2 5 2 615.37 888.95 17.01 o -1 5 2 6213.29 6901.75 58.31 o 0 5 2 15066.77 13322.26 100.75 o -5 6 2 454.00 784.19 21.23 o -4 6 2 83.58 357.95 20.33 o -3 6 2 9519.92 9059.26 87.22 o -2 6 2 14749.44 12215.67 116.57 o -1 6 2 8435.18 9440.23 83.50 o 0 6 2 6287.43 5811.58 55.77 o -6 7 2 6128.17 5564.33 59.09 o -5 7 2 1426.02 2400.85 36.32 o -4 7 2 316.36 144.60 13.62 o -3 7 2 2784.29 3162.53 53.48 o -2 7 2 310.52 596.05 22.66 o -1 7 2 351.37 657.46 22.01 o 0 7 2 26.52 104.43 11.55 o -7 8 2 78.81 48.75 14.19 o -6 8 2 6760.83 8240.40 83.16 o -5 8 2 2327.36 2779.34 43.53 o -4 8 2 3010.60 2295.26 37.59 o -3 8 2 65.89 73.93 15.47 o -2 8 2 404.84 362.83 24.19 o -1 8 2 424.64 461.14 19.87 o 0 8 2 1418.14 1329.05 32.52 o -8 9 2 14406.46 14569.43 161.85 o -7 9 2 2331.52 2354.43 39.91 o -6 9 2 37924.26 36765.98 331.13 o -5 9 2 70.05 215.50 16.10 o -4 9 2 823.26 835.14 26.32 o -3 9 2 5752.80 5819.44 83.58 o -2 9 2 2535.43 2634.55 47.90 o -1 9 2 2441.17 2062.00 45.67 o 0 9 2 3183.38 2974.34 55.98 o -9 10 2 100.11 123.91 20.63 o -8 10 2 1123.62 1157.63 34.05 o -7 10 2 4673.87 3970.77 63.41 o -6 10 2 1577.31 1650.94 35.91 o -5 10 2 1523.48 1359.69 35.60 o -4 10 2 7253.67 7262.17 93.91 o -3 10 2 739.37 696.88 29.49 o -2 10 2 3773.98 4126.48 63.88 o -1 10 2 2020.72 1947.22 45.66 o 0 10 2 74.91 214.10 25.61 o -10 11 2 11.21 27.39 37.36 o -9 11 2 2813.75 3271.08 57.16 o -8 11 2 531.38 475.42 25.77 o -7 11 2 300.72 220.11 20.98 o -6 11 2 0.53 -32.46 21.64 o -5 11 2 2.74 -24.94 26.63 o -4 11 2 107.85 58.61 21.91 o -3 11 2 345.36 219.41 24.08 o -2 11 2 9004.14 8517.79 120.19 o -1 11 2 249.85 289.52 27.73 o 0 11 2 114.18 62.97 31.63 o -11 12 2 405.91 364.10 34.45 o -10 12 2 1664.89 1427.13 73.21 o -9 12 2 1121.62 1533.71 74.23 o -8 12 2 647.69 501.04 35.91 o -7 12 2 774.91 921.62 43.00 o -6 12 2 1221.90 1242.76 50.68 o -5 12 2 2398.77 2340.71 71.12 o -4 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57.51 o -8 15 2 3301.01 3430.83 109.98 o -7 15 2 595.89 702.33 56.39 o -6 15 2 114.88 183.76 46.21 o -5 15 2 1679.20 1732.47 82.74 o -4 15 2 193.87 195.90 50.94 o 0 1 3 7993.23 8029.92 81.52 o -1 2 3 2152.63 2113.97 26.06 o 0 2 3 3456.38 3132.93 30.55 o -2 3 3 1683.18 2543.08 27.67 o -1 3 3 9787.69 12528.02 92.24 o 0 3 3 522.08 1454.22 17.23 o -3 4 3 1166.10 1586.50 21.13 o -2 4 3 10099.80 13940.15 104.10 o -1 4 3 6071.58 8434.88 63.95 o 0 4 3 15562.94 14677.36 102.90 o -4 5 3 713.26 1167.11 19.65 o -3 5 3 111.61 380.81 23.22 o -2 5 3 20256.34 21143.57 166.36 o -1 5 3 22593.47 20522.11 154.97 o 0 5 3 491.93 674.55 16.33 o -5 6 3 5299.76 6183.42 60.19 o -4 6 3 2152.45 2353.65 34.11 o -3 6 3 30.33 97.55 10.21 o -2 6 3 8197.16 10125.37 94.01 o -1 6 3 14278.23 14375.75 123.38 o 0 6 3 269.33 61.30 9.24 o -6 7 3 6956.53 6401.09 65.94 o -5 7 3 17651.60 18748.12 167.11 o -4 7 3 9329.81 9194.12 92.97 o -3 7 3 588.01 638.81 26.33 o -2 7 3 1856.94 2215.48 36.02 o -1 7 3 313.15 515.96 20.27 o 0 7 3 3202.10 3902.14 48.42 o -7 8 3 6464.90 6055.42 70.11 o -6 8 3 2105.65 1984.76 35.65 o -5 8 3 2085.31 2044.38 37.36 o -4 8 3 7288.83 8080.23 93.46 o -3 8 3 4152.44 4530.06 64.43 o -2 8 3 173.87 210.86 16.51 o -1 8 3 569.08 762.70 30.66 o 0 8 3 3876.35 4006.69 54.81 o -8 9 3 6.95 23.42 15.58 o -7 9 3 4548.59 4064.98 77.10 o -6 9 3 213.57 245.36 20.78 o -5 9 3 3281.36 3284.92 50.17 o -4 9 3 1271.41 1208.93 37.10 o -3 9 3 1148.53 1165.44 34.57 o -2 9 3 2511.05 1838.11 48.38 o -1 9 3 553.92 437.50 25.46 o 0 9 3 1013.07 1025.03 43.49 o -9 10 3 39.81 66.60 19.35 o -8 10 3 995.38 1032.44 32.71 o -7 10 3 12497.67 12544.50 134.16 o -6 10 3 5491.20 5363.28 68.93 o -5 10 3 1135.61 1086.97 48.00 o -4 10 3 4.79 47.77 24.33 o -3 10 3 4829.32 5563.41 83.36 o -2 10 3 991.85 905.96 36.45 o -1 10 3 885.65 932.14 39.78 o 0 10 3 557.25 520.75 34.97 o -10 11 3 90.53 105.27 26.04 o -9 11 3 2944.43 2501.50 58.27 o -8 11 3 46.21 103.58 24.47 o -7 11 3 2930.52 3259.16 54.38 o -6 11 3 1713.90 1692.12 43.15 o 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