#------------------------------------------------------------------------------ #$Date: 2019-05-17 13:39:55 +0300 (Fri, 17 May 2019) $ #$Revision: 215246 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021628.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_2021628 _cell_angle_alpha 90.000 _cell_angle_beta 100.315 _cell_angle_gamma 90.000 _cell_length_a 13.0549 _cell_length_b 15.6867 _cell_length_c 20.0965 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file qs30802sup3.hkl _cod_data_source_block 2 _shelx_title ' cu_Meiry_2088_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 519.48 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 14.86 -3.96 3.96 o 4 0 0 162238.91 193412.36 2370.93 o 6 0 0 630.40 626.13 21.51 o 8 0 0 7572.27 7159.61 214.60 o 10 0 0 438.97 309.62 20.11 o 12 0 0 246.84 222.38 35.59 o 14 0 0 32.70 16.82 26.91 o 1 1 0 1070.09 1622.25 17.24 o 2 1 0 837.34 1040.25 15.84 o 3 1 0 37698.40 48635.58 643.15 o 4 1 0 81671.51 94410.08 1016.92 o 5 1 0 7702.44 9429.78 81.27 o 6 1 0 626.70 533.96 8.91 o 7 1 0 1416.68 1682.42 21.81 o 8 1 0 12957.31 11658.25 146.00 o 9 1 0 779.89 709.17 19.24 o 10 1 0 74.36 50.99 9.70 o 11 1 0 1164.96 1900.65 40.76 o 12 1 0 479.85 602.62 31.00 o 13 1 0 92.60 124.19 14.13 o 14 1 0 189.31 192.36 14.19 o 15 1 0 1400.22 1228.37 28.88 o 0 2 0 21869.78 29277.61 496.80 o 1 2 0 1573.73 2253.60 22.95 o 2 2 0 207.61 165.58 3.72 o 3 2 0 12620.57 14382.88 185.87 o 4 2 0 23.99 43.04 2.88 o 5 2 0 1838.43 1917.74 23.76 o 6 2 0 1362.30 1545.24 22.14 o 7 2 0 20003.10 19575.00 241.78 o 8 2 0 6400.44 5657.41 75.04 o 9 2 0 174.23 144.34 28.29 o 10 2 0 0.51 12.27 11.17 o 11 2 0 4466.20 7587.12 125.35 o 12 2 0 1403.44 1994.35 37.35 o 13 2 0 57.76 53.41 9.95 o 14 2 0 2.69 13.05 11.28 o 15 2 0 23.91 6.73 16.82 o 1 3 0 810.25 1160.92 12.97 o 2 3 0 4372.37 5149.89 53.97 o 3 3 0 5618.50 7020.00 76.57 o 4 3 0 203.47 207.08 6.36 o 5 3 0 971.87 1094.36 15.25 o 6 3 0 318.19 495.96 12.53 o 7 3 0 1869.58 1808.87 30.36 o 8 3 0 3138.77 2800.87 44.48 o 9 3 0 611.32 484.76 14.53 o 10 3 0 2328.11 1501.36 47.82 o 11 3 0 171.49 243.59 25.84 o 12 3 0 791.68 1076.89 34.36 o 13 3 0 99.63 159.05 12.57 o 14 3 0 114.29 112.53 13.67 o 15 3 0 42.71 13.46 16.82 o 0 4 0 7315.16 8221.47 252.30 o 1 4 0 115.05 199.87 9.28 o 2 4 0 692.50 722.77 10.15 o 3 4 0 18158.80 20616.17 174.31 o 4 4 0 142.56 210.65 4.96 o 5 4 0 632.29 509.59 20.89 o 6 4 0 2114.54 2121.66 33.62 o 7 4 0 1664.77 1310.04 24.76 o 8 4 0 148.44 97.38 12.77 o 9 4 0 261.89 226.00 11.12 o 10 4 0 301.56 210.42 43.25 o 11 4 0 99.24 253.96 24.18 o 12 4 0 0.39 10.48 19.16 o 13 4 0 103.39 91.21 13.74 o 14 4 0 10.44 -18.17 20.18 o 1 5 0 147.37 201.57 6.46 o 2 5 0 4488.31 4981.05 55.83 o 3 5 0 217.42 291.76 6.45 o 4 5 0 94.65 125.71 10.66 o 5 5 0 824.96 927.28 14.37 o 6 5 0 234.63 312.10 10.05 o 7 5 0 123.77 131.53 12.79 o 8 5 0 2546.74 1847.85 30.84 o 9 5 0 262.53 177.24 26.42 o 10 5 0 81.53 195.11 84.10 o 11 5 0 1688.24 2620.39 72.66 o 12 5 0 59.85 104.66 17.08 o 13 5 0 34.93 42.05 8.08 o 14 5 0 25.43 65.60 16.65 o 0 6 0 135086.05 151700.92 2259.21 o 1 6 0 888.96 1025.32 14.46 o 2 6 0 72.93 39.16 3.16 o 3 6 0 6475.52 7145.17 73.72 o 4 6 0 8629.12 9438.19 92.07 o 5 6 0 30.56 43.02 5.77 o 6 6 0 0.75 22.44 11.88 o 7 6 0 764.11 708.54 17.20 o 8 6 0 1690.74 1265.68 30.83 o 9 6 0 173.39 133.39 28.37 o 10 6 0 1242.60 1827.22 89.11 o 11 6 0 177.06 373.85 68.96 o 12 6 0 1073.35 1245.35 30.96 o 13 6 0 309.29 279.03 18.76 o 14 6 0 61.24 38.69 14.27 o 1 7 0 229.04 236.08 5.42 o 2 7 0 210.28 233.10 5.90 o 3 7 0 2391.21 2913.53 38.42 o 4 7 0 5577.77 5193.03 61.09 o 5 7 0 3040.43 2703.45 32.22 o 6 7 0 914.34 802.06 17.20 o 7 7 0 336.02 210.52 10.21 o 8 7 0 805.61 530.27 20.11 o 9 7 0 1129.90 94.19 57.19 o 10 7 0 15.36 45.48 42.05 o 11 7 0 623.18 976.00 34.81 o 12 7 0 135.62 144.65 33.64 o 13 7 0 1.57 20.28 15.03 o 14 7 0 4.53 -5.38 8.97 o 0 8 0 81350.76 87539.15 1134.69 o 1 8 0 797.69 1026.31 14.16 o 2 8 0 480.00 551.28 12.67 o 3 8 0 2144.04 1886.17 26.45 o 4 8 0 322.89 455.64 10.79 o 5 8 0 42.57 53.16 9.79 o 6 8 0 468.63 375.44 12.13 o 7 8 0 1815.92 1276.30 25.15 o 8 8 0 2766.16 1636.03 34.27 o 9 8 0 244.05 330.44 29.27 o 11 8 0 80.31 -20.18 47.10 o 12 8 0 2.27 80.73 43.73 o 13 8 0 79.77 55.52 13.67 o 1 9 0 3103.15 2911.76 38.73 o 2 9 0 209.25 195.92 15.26 o 3 9 0 1505.30 1198.85 26.08 o 4 9 0 35.75 44.60 6.81 o 5 9 0 1755.11 1314.06 39.81 o 6 9 0 85.01 100.63 11.89 o 7 9 0 349.72 -37.00 127.83 o 8 9 0 1690.97 2872.34 54.87 o 9 9 0 82.09 117.43 17.41 o 10 9 0 340.82 461.87 45.16 o 11 9 0 79.36 48.15 25.92 o 12 9 0 278.93 302.75 37.00 o 13 9 0 0.25 10.57 14.69 o 0 10 0 6080.85 5458.00 104.66 o 1 10 0 448.70 347.79 12.65 o 2 10 0 1141.03 937.23 18.02 o 3 10 0 4381.24 3363.08 61.91 o 4 10 0 63.09 42.38 11.07 o 5 10 0 749.10 421.83 16.75 o 6 10 0 469.72 0.00 47.10 o 7 10 0 32.81 154.54 19.88 o 8 10 0 250.39 426.56 20.28 o 9 10 0 1.42 38.64 11.96 o 10 10 0 619.48 789.46 46.34 o 11 10 0 372.27 329.16 31.52 o 12 10 0 219.27 337.09 32.05 o 1 11 0 476.38 389.43 36.92 o 2 11 0 40.32 54.42 15.60 o 3 11 0 617.24 412.05 18.00 o 4 11 0 5.32 8.68 13.26 o 5 11 0 29.80 22.40 15.59 o 6 11 0 18.77 48.80 20.01 o 7 11 0 1186.99 1470.90 42.77 o 8 11 0 244.71 326.57 19.38 o 9 11 0 0.89 -5.17 9.06 o 10 11 0 809.04 602.36 41.58 o 11 11 0 1068.97 936.22 46.34 o 12 11 0 245.13 237.96 17.82 o 1 12 0 30.45 25.88 8.18 o 2 12 0 211.12 198.29 14.27 o 3 12 0 24.80 8.03 12.58 o 5 12 0 264.09 369.82 19.27 o 6 12 0 331.30 503.79 24.85 o 7 12 0 366.25 358.01 21.56 o 8 12 0 104.06 102.70 11.54 o 9 12 0 2.02 7.34 12.75 o 10 12 0 310.36 301.06 28.32 o 11 12 0 278.31 226.50 24.84 o 1 13 0 961.45 480.09 55.51 o 2 13 0 686.38 345.22 17.72 o 3 13 0 4211.66 2129.37 74.01 o 4 13 0 1123.69 1688.11 39.08 o 5 13 0 370.93 614.18 23.44 o 6 13 0 496.59 611.85 22.93 o 7 13 0 1209.01 1540.47 33.74 o 8 13 0 33.34 58.70 9.71 o 9 13 0 8.99 15.70 13.72 o 10 13 0 75.18 49.94 17.82 o 0 14 0 841.35 1360.13 75.69 o 1 14 0 1739.92 2419.32 52.48 o 2 14 0 1940.67 2398.66 52.31 o 3 14 0 1834.70 2315.40 47.75 o 4 14 0 277.43 351.05 20.06 o 5 14 0 1308.49 1654.40 31.29 o 6 14 0 1549.92 1615.22 30.73 o 7 14 0 68.83 48.60 10.74 o 8 14 0 337.01 345.93 16.69 o 9 14 0 29.06 18.65 9.90 o 10 14 0 1.14 3.36 16.82 o 1 15 0 3219.90 4533.51 116.36 o 2 15 0 32.21 32.18 16.44 o 3 15 0 158.00 197.27 23.87 o 4 15 0 352.81 366.32 19.62 o 5 15 0 524.27 622.02 28.73 o 6 15 0 92.87 73.01 13.90 o 7 15 0 10.28 17.27 5.96 o 8 15 0 39.28 29.26 10.64 o 9 15 0 1642.81 1318.66 47.10 o 1 16 0 31.73 26.53 15.50 o 2 16 0 77.45 52.70 13.57 o 3 16 0 482.03 583.52 32.93 o 4 16 0 27.55 37.64 11.90 o 5 16 0 27.93 34.37 13.87 o 6 16 0 66.47 52.70 12.00 o 7 16 0 31.14 4.88 9.80 o 1 17 0 756.60 881.65 41.47 o 2 17 0 4.55 6.70 20.48 o 3 17 0 2.94 35.17 14.05 o 4 17 0 193.30 120.52 14.63 o 5 17 0 17.92 39.19 10.69 o 6 17 0 92.34 53.82 20.18 o 0 18 0 172.64 201.84 37.00 o 1 18 0 563.14 577.98 25.01 o 2 18 0 8.76 1.44 14.70 o 3 18 0 37.22 63.91 26.91 o -15 0 1 1022.10 1088.35 34.43 o -13 0 1 251.36 191.86 23.79 o -9 0 1 176.21 149.54 16.82 o -7 0 1 1418.06 1499.89 45.41 o -5 0 1 3936.48 4286.51 54.21 o -3 0 1 1749.87 2524.77 38.69 o -1 0 1 56.58 85.99 1.85 o 1 0 1 11083.25 13922.51 256.37 o 3 0 1 72420.14 95552.24 1967.45 o 5 0 1 1349.32 1804.97 22.22 o 7 0 1 4286.78 4336.17 67.39 o 9 0 1 2543.87 1818.16 39.47 o 11 0 1 3120.64 5248.71 112.07 o 13 0 1 10.53 48.78 25.23 o 15 0 1 1181.36 1120.19 47.10 o -15 1 1 12.36 6.57 6.30 o -14 1 1 0.37 1.45 11.36 o -13 1 1 157.72 209.09 19.23 o -12 1 1 810.95 1103.07 27.33 o -11 1 1 1820.54 2659.29 116.06 o -10 1 1 403.29 308.81 15.84 o -9 1 1 354.25 318.61 12.21 o -8 1 1 15398.68 14075.46 183.34 o -7 1 1 4103.40 3919.30 52.55 o -6 1 1 3.55 35.85 15.59 o -5 1 1 8453.21 9472.50 91.38 o -4 1 1 116458.31 135553.02 1329.45 o -3 1 1 9719.39 12399.59 127.64 o -2 1 1 21.42 14.28 1.54 o -1 1 1 1714.27 2319.96 23.56 o 0 1 1 23672.15 31711.74 283.53 o 1 1 1 1698.72 2429.50 35.55 o 2 1 1 3324.91 4880.13 77.47 o 3 1 1 14598.46 19425.78 221.30 o 4 1 1 15577.41 16931.72 160.70 o 5 1 1 1348.97 1639.12 16.65 o 6 1 1 2129.95 2348.42 31.26 o 7 1 1 9026.10 10240.78 114.74 o 8 1 1 3028.57 2515.79 32.74 o 9 1 1 52.73 36.24 8.00 o 10 1 1 40.60 38.17 12.48 o 11 1 1 568.30 985.04 34.50 o 12 1 1 0.14 9.18 11.98 o 13 1 1 80.14 78.47 14.11 o 14 1 1 274.60 331.20 17.60 o 15 1 1 0.69 18.18 7.66 o -15 2 1 23.59 53.82 23.55 o -14 2 1 30.30 30.45 11.59 o -13 2 1 8.83 6.33 14.22 o -12 2 1 3176.29 5003.15 87.34 o -11 2 1 9.63 0.77 19.16 o -10 2 1 400.09 274.73 17.18 o -9 2 1 1663.04 1232.61 31.60 o -8 2 1 15154.60 13173.59 169.58 o -7 2 1 671.71 976.57 18.11 o -6 2 1 1393.86 1761.27 24.53 o -5 2 1 354.25 338.67 8.03 o -4 2 1 3729.58 5535.45 56.41 o -3 2 1 505.76 983.68 13.23 o -2 2 1 789.59 949.61 10.07 o -1 2 1 4.62 7.00 1.43 o 0 2 1 3018.66 4903.08 47.32 o 1 2 1 5165.55 7105.87 78.03 o 2 2 1 12483.75 14154.37 167.13 o 3 2 1 338.12 358.86 10.97 o 4 2 1 15266.08 17233.75 167.01 o 5 2 1 1055.36 1450.03 16.50 o 6 2 1 5104.72 5425.97 60.39 o 7 2 1 892.84 715.53 15.37 o 8 2 1 621.42 345.68 11.59 o 9 2 1 17.24 10.78 6.60 o 10 2 1 964.43 662.39 24.89 o 11 2 1 510.48 675.61 34.22 o 12 2 1 147.10 132.86 14.59 o 13 2 1 3.03 -1.93 11.47 o 14 2 1 210.51 234.27 28.26 o 15 2 1 356.89 329.67 20.11 o -15 3 1 355.22 326.30 30.28 o -14 3 1 26.56 13.01 10.32 o -13 3 1 104.43 107.07 11.87 o -12 3 1 1079.66 1484.57 38.47 o -11 3 1 5517.88 9505.40 187.51 o -10 3 1 0.68 -3.16 8.43 o -9 3 1 2588.07 1983.88 34.64 o -8 3 1 225.60 180.44 22.08 o -7 3 1 2158.15 2283.84 33.74 o -6 3 1 103.45 101.52 7.20 o -5 3 1 5.72 16.19 3.49 o -4 3 1 3444.53 3894.81 42.62 o -3 3 1 70.35 113.18 7.95 o -2 3 1 1488.26 1593.61 16.59 o -1 3 1 37790.07 47026.77 543.24 o 0 3 1 9174.91 12302.13 149.52 o 1 3 1 2050.56 2690.41 30.64 o 2 3 1 4103.78 5096.95 61.37 o 3 3 1 1342.06 1146.52 27.63 o 4 3 1 4071.02 4481.83 47.00 o 5 3 1 314.38 352.54 15.15 o 6 3 1 1013.46 1071.48 19.62 o 7 3 1 1733.47 1395.60 25.00 o 8 3 1 447.56 362.44 12.53 o 9 3 1 899.81 716.11 21.19 o 10 3 1 1.35 3.28 8.05 o 11 3 1 1753.67 2534.13 73.55 o 12 3 1 287.85 420.29 21.26 o 13 3 1 330.57 463.54 19.31 o 14 3 1 20.90 38.39 15.39 o -15 4 1 12.13 -13.46 16.82 o -14 4 1 133.91 164.56 19.29 o -13 4 1 10.56 -7.81 17.19 o -12 4 1 113.18 164.94 16.33 o -11 4 1 374.42 605.51 63.91 o -10 4 1 580.95 -16.82 111.01 o -9 4 1 22.53 16.42 7.02 o -8 4 1 986.62 872.35 33.19 o -7 4 1 3316.73 3241.27 48.57 o -6 4 1 290.07 530.24 12.83 o -5 4 1 95.53 71.24 7.69 o -4 4 1 878.24 1327.26 24.37 o -3 4 1 299.21 365.13 4.94 o -2 4 1 1105.95 1356.08 17.64 o -1 4 1 196.22 282.16 7.78 o 0 4 1 100165.70 121826.09 2050.82 o 1 4 1 85.15 92.87 3.49 o 2 4 1 15741.39 17643.09 183.58 o 3 4 1 174.92 287.25 5.11 o 4 4 1 3377.81 3384.95 29.71 o 5 4 1 277.74 340.92 8.24 o 6 4 1 2122.90 1950.51 34.79 o 7 4 1 712.39 562.65 38.76 o 8 4 1 1388.57 986.67 21.31 o 9 4 1 1091.34 714.52 14.70 o 11 4 1 1111.28 1584.03 45.10 o 12 4 1 166.65 194.05 23.20 o 13 4 1 289.75 329.94 17.36 o 14 4 1 316.68 290.23 38.69 o -14 5 1 5.50 -10.09 30.28 o -13 5 1 330.70 398.36 28.25 o -12 5 1 636.34 773.70 36.47 o -11 5 1 1217.36 1960.21 56.06 o -10 5 1 34.26 6.73 53.82 o -9 5 1 2099.97 1484.30 33.99 o -8 5 1 286.64 209.45 8.87 o -7 5 1 4370.37 3473.45 51.07 o -6 5 1 135.88 162.65 14.29 o -5 5 1 125.36 115.04 5.17 o -4 5 1 10365.29 10734.99 103.72 o -3 5 1 4564.29 4899.67 45.07 o -2 5 1 943.95 1202.08 14.35 o -1 5 1 15579.41 19841.79 201.96 o 0 5 1 44.68 136.65 24.88 o 1 5 1 608.75 588.32 8.09 o 2 5 1 140.77 190.07 6.85 o 3 5 1 508.74 343.96 5.79 o 4 5 1 2266.65 2176.10 24.19 o 5 5 1 223.37 225.93 15.79 o 6 5 1 352.01 288.91 13.50 o 7 5 1 789.98 612.81 39.87 o 8 5 1 0.00 -2.02 4.96 o 9 5 1 445.68 388.70 12.44 o 11 5 1 1288.70 1955.03 64.59 o 12 5 1 252.27 407.03 28.99 o 13 5 1 39.80 25.53 11.11 o 14 5 1 224.93 200.06 43.73 o -14 6 1 20.59 14.68 12.92 o -13 6 1 390.86 327.16 31.96 o -12 6 1 241.19 245.57 50.46 o -11 6 1 1121.46 1846.33 48.83 o -9 6 1 609.48 344.44 13.82 o -8 6 1 1412.88 1107.45 23.46 o -7 6 1 2.75 16.59 9.06 o -6 6 1 62.18 66.24 12.01 o -5 6 1 836.07 1119.02 19.62 o -4 6 1 570.24 688.17 11.18 o -3 6 1 1298.87 1322.92 16.61 o -2 6 1 7.05 13.16 2.46 o -1 6 1 1021.31 1231.39 14.28 o 0 6 1 28559.22 33124.66 331.78 o 1 6 1 8630.39 9242.78 96.57 o 2 6 1 1043.06 1207.40 12.95 o 3 6 1 1367.46 1781.78 18.62 o 4 6 1 2256.25 2323.16 25.97 o 5 6 1 1611.01 1583.79 23.69 o 6 6 1 201.62 248.52 9.88 o 7 6 1 2507.63 2191.10 35.26 o 8 6 1 4.58 40.23 18.49 o 9 6 1 68.49 47.48 14.92 o 10 6 1 0.92 40.37 47.10 o 11 6 1 1844.03 2444.72 67.03 o 12 6 1 26.65 34.48 17.31 o 13 6 1 15.70 26.81 15.03 o 14 6 1 25.80 45.52 10.72 o -14 7 1 41.35 15.70 8.99 o -13 7 1 80.96 59.11 24.89 o -12 7 1 128.65 168.20 33.64 o -11 7 1 64.59 77.49 14.08 o -10 7 1 27.27 27.85 63.91 o -9 7 1 616.66 1116.83 158.11 o -8 7 1 2281.04 1461.49 32.33 o -7 7 1 106.15 78.18 42.30 o -6 7 1 36.68 38.58 8.93 o -5 7 1 1014.75 965.13 19.14 o -4 7 1 10376.68 10022.45 104.04 o -3 7 1 3175.48 3896.03 43.20 o -2 7 1 192.91 228.33 6.01 o -1 7 1 2335.43 2782.61 29.44 o 0 7 1 259.54 234.48 11.21 o 1 7 1 81.88 61.49 5.00 o 2 7 1 50.29 39.68 2.94 o 3 7 1 3325.92 3533.80 36.29 o 4 7 1 6838.95 5872.19 63.55 o 5 7 1 3.04 1.93 3.74 o 6 7 1 2370.69 2204.06 35.26 o 7 7 1 698.98 470.10 14.32 o 8 7 1 1437.81 880.82 20.57 o 9 7 1 956.41 1591.14 158.11 o 10 7 1 31.57 87.46 26.91 o 11 7 1 110.92 172.16 21.34 o 12 7 1 229.50 242.10 17.47 o 13 7 1 78.92 101.06 15.68 o 14 7 1 557.34 534.87 30.28 o -13 8 1 47.77 59.88 23.43 o -12 8 1 117.00 164.83 47.10 o -11 8 1 67.21 80.73 77.37 o -10 8 1 571.75 794.07 32.47 o -9 8 1 488.19 709.11 37.14 o -8 8 1 190.58 96.28 26.70 o -7 8 1 2780.37 1920.60 38.75 o -6 8 1 29.03 35.19 8.26 o -5 8 1 1050.09 890.06 17.93 o -4 8 1 64.97 103.49 14.08 o -3 8 1 1591.79 1343.49 23.09 o -2 8 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