#------------------------------------------------------------------------------ #$Date: 2023-04-05 14:13:05 +0300 (Wed, 05 Apr 2023) $ #$Revision: 282399 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022710.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_2022710 _cell_angle_alpha 90.000 _cell_angle_beta 92.593 _cell_angle_gamma 90.000 _cell_length_a 17.4565 _cell_length_b 7.2014 _cell_length_c 13.9356 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7989 _cod_data_source_file jy20282sup8.hkl _cod_data_source_block 2 _shelx_title ' 21110z_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.46 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '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 42.26 38.69 1.96 o 3 0 0 1465.25 1513.43 76.98 o 4 0 0 1228.22 1161.89 59.59 o 5 0 0 17.98 11.23 0.68 o 6 0 0 3257.73 3174.99 161.94 o 7 0 0 119.26 159.81 5.84 o 9 0 0 2967.21 3546.55 182.43 o 10 0 0 49.52 64.92 2.54 o 11 0 0 324.47 366.39 8.51 o 12 0 0 4.71 4.31 0.28 o 13 0 0 27.84 28.96 0.70 o 14 0 0 466.41 362.77 7.92 o 15 0 0 344.08 281.20 5.31 o 16 0 0 243.58 177.84 4.03 o 17 0 0 511.03 447.36 9.60 o 18 0 0 55.67 34.64 1.04 o 19 0 0 86.19 66.83 1.84 o 20 0 0 11.20 10.58 0.40 o 21 0 0 179.04 118.57 4.54 o 1 1 0 541.69 521.17 11.15 o 2 1 0 1505.42 1448.39 42.87 o 3 1 0 1764.79 1702.85 43.73 o 4 1 0 1051.44 1113.48 23.47 o 5 1 0 330.55 368.38 8.53 o 6 1 0 12.84 21.68 0.63 o 7 1 0 30.85 21.05 0.63 o 8 1 0 88.72 83.97 3.30 o 9 1 0 41.06 41.81 1.18 o 10 1 0 0.94 2.95 0.36 o 11 1 0 7.58 5.19 0.22 o 12 1 0 38.91 33.13 0.57 o 13 1 0 14.52 12.15 0.33 o 14 1 0 8.89 7.27 0.31 o 15 1 0 0.83 1.39 0.19 o 16 1 0 43.22 45.12 0.87 o 17 1 0 78.72 82.67 1.39 o 18 1 0 75.72 82.18 1.43 o 19 1 0 35.33 41.84 0.84 o 20 1 0 12.19 16.75 0.49 o 21 1 0 1.57 1.04 0.17 o 0 2 0 37.44 55.47 2.10 o 1 2 0 1582.18 1531.55 28.01 o 2 2 0 347.31 367.04 7.21 o 3 2 0 966.33 937.35 20.26 o 4 2 0 230.41 201.33 4.21 o 5 2 0 18.73 18.20 0.54 o 6 2 0 306.67 310.36 8.14 o 7 2 0 26.17 24.99 0.63 o 8 2 0 96.90 95.91 1.83 o 9 2 0 889.97 914.99 46.67 o 10 2 0 381.37 415.38 8.08 o 11 2 0 1675.06 1529.20 44.91 o 12 2 0 892.88 870.27 11.52 o 13 2 0 1230.14 1210.01 15.95 o 14 2 0 132.22 129.12 1.85 o 15 2 0 551.21 547.14 7.35 o 16 2 0 492.80 501.57 10.36 o 17 2 0 278.11 273.72 3.90 o 18 2 0 194.58 188.55 2.95 o 19 2 0 1.90 3.01 0.25 o 20 2 0 27.95 37.33 1.16 o 21 2 0 59.39 37.82 1.82 o 1 3 0 5.88 3.99 0.22 o 2 3 0 5.30 1.85 0.21 o 3 3 0 12.79 7.97 0.39 o 4 3 0 94.42 77.87 2.48 o 5 3 0 123.58 110.36 2.67 o 6 3 0 242.07 218.74 4.67 o 7 3 0 190.55 172.39 3.73 o 8 3 0 88.27 79.47 1.81 o 9 3 0 14.76 13.39 0.37 o 10 3 0 5.49 4.65 0.25 o 11 3 0 16.14 13.20 0.36 o 12 3 0 191.53 178.35 2.86 o 13 3 0 81.83 76.80 1.33 o 14 3 0 100.77 100.19 1.65 o 15 3 0 8.06 8.29 0.44 o 16 3 0 6.06 6.99 0.31 o 17 3 0 2.84 2.15 0.20 o 18 3 0 22.54 22.00 0.53 o 19 3 0 12.87 10.48 0.70 o 20 3 0 20.25 20.57 0.55 o 0 4 0 73.95 58.38 1.98 o 1 4 0 5.10 4.62 0.23 o 2 4 0 1189.59 1068.32 48.87 o 3 4 0 53.69 42.72 0.93 o 4 4 0 2906.83 3101.90 65.98 o 6 4 0 214.91 224.03 3.30 o 7 4 0 36.38 46.98 0.81 o 8 4 0 36.98 40.25 0.65 o 9 4 0 124.59 113.57 1.62 o 10 4 0 5.23 6.65 0.34 o 11 4 0 47.46 44.36 0.90 o 12 4 0 1667.66 1693.36 35.22 o 13 4 0 134.55 139.25 2.38 o 14 4 0 388.03 382.92 6.38 o 15 4 0 25.39 30.17 0.70 o 16 4 0 40.12 43.27 0.92 o 17 4 0 56.24 54.95 1.13 o 18 4 0 1.07 0.89 0.16 o 19 4 0 50.78 39.13 1.17 o 1 5 0 59.72 54.64 0.80 o 2 5 0 173.40 157.51 2.14 o 3 5 0 228.58 205.32 2.59 o 4 5 0 143.56 126.11 1.60 o 5 5 0 34.85 29.44 0.54 o 6 5 0 2.04 1.29 0.13 o 7 5 0 20.01 19.30 0.44 o 8 5 0 62.17 53.75 0.89 o 9 5 0 78.04 66.98 1.14 o 10 5 0 53.29 47.21 0.95 o 11 5 0 6.58 5.68 0.30 o 12 5 0 2.32 2.90 0.30 o 13 5 0 16.91 18.82 0.66 o 14 5 0 7.07 6.70 0.36 o 15 5 0 2.46 2.69 0.33 o 16 5 0 1.01 1.55 0.21 o 17 5 0 3.01 2.93 0.29 o 18 5 0 0.15 0.17 0.17 o 0 6 0 11.09 6.82 0.40 o 1 6 0 7.88 10.14 0.30 o 2 6 0 173.97 170.69 2.40 o 3 6 0 7.16 6.63 0.27 o 4 6 0 424.66 449.52 5.50 o 5 6 0 1.01 1.10 0.14 o 6 6 0 15.46 19.29 0.42 o 7 6 0 0.13 -0.02 0.12 o 8 6 0 30.01 25.05 0.68 o 9 6 0 68.64 74.86 1.41 o 10 6 0 36.49 35.61 0.79 o 11 6 0 50.02 50.85 1.00 o 12 6 0 552.66 585.26 10.05 o 13 6 0 0.31 1.25 0.18 o 14 6 0 185.72 217.97 6.14 o 15 6 0 90.92 96.39 2.93 o 16 6 0 16.42 16.76 0.73 o 1 7 0 0.25 0.23 0.15 o 2 7 0 4.10 4.08 0.24 o 3 7 0 4.38 5.37 0.26 o 4 7 0 4.06 4.73 0.23 o 5 7 0 1.39 1.87 0.15 o 6 7 0 0.20 0.32 0.16 o 7 7 0 3.43 3.33 0.23 o 8 7 0 0.62 1.02 0.18 o 9 7 0 4.70 5.00 0.27 o 10 7 0 0.24 0.69 0.17 o 11 7 0 0.40 0.55 0.15 o 12 7 0 0.12 0.20 0.18 o 13 7 0 4.93 6.22 0.42 o 0 8 0 198.39 207.39 6.53 o 1 8 0 8.25 7.98 0.47 o 2 8 0 248.38 271.37 5.65 o 3 8 0 6.29 8.15 0.29 o 4 8 0 2.41 2.53 0.23 o 5 8 0 1.67 1.65 0.20 o 6 8 0 70.46 76.07 1.88 o 7 8 0 12.92 10.51 0.43 o 8 8 0 7.23 6.30 0.38 o 9 8 0 1.12 3.85 0.33 o 10 8 0 100.59 87.67 4.74 o -21 1 1 26.31 33.30 1.19 o -20 1 1 1.81 7.32 0.31 o -19 1 1 50.75 53.68 1.08 o -18 1 1 2.28 2.34 0.20 o -17 1 1 0.45 0.44 0.18 o -16 1 1 59.15 64.91 1.15 o -15 1 1 34.03 40.30 0.75 o -14 1 1 51.29 52.58 0.88 o -13 1 1 46.24 51.52 0.82 o -12 1 1 469.12 449.96 5.83 o -11 1 1 123.47 126.29 1.93 o -10 1 1 2.78 0.36 0.14 o -9 1 1 7.84 13.98 0.76 o -8 1 1 1143.54 1124.87 26.41 o -7 1 1 1199.33 1119.94 29.05 o -6 1 1 223.81 228.64 6.82 o -5 1 1 58.79 53.65 1.44 o -4 1 1 376.03 364.31 8.12 o -3 1 1 4204.44 3732.23 190.48 o -2 1 1 537.12 570.45 10.57 o -1 1 1 892.34 727.01 13.34 o 1 1 1 12.70 8.05 0.20 o 2 1 1 6799.73 6205.63 313.99 o 3 1 1 35.40 26.41 0.74 o 4 1 1 750.28 657.98 17.45 o 5 1 1 830.35 769.54 20.34 o 6 1 1 402.37 352.40 30.03 o 7 1 1 46.72 44.98 1.22 o 8 1 1 148.27 169.99 3.94 o 9 1 1 463.68 483.38 11.03 o 10 1 1 82.29 102.95 2.50 o 11 1 1 65.23 67.18 1.21 o 12 1 1 171.42 163.90 2.24 o 13 1 1 0.21 0.48 0.13 o 14 1 1 223.24 229.43 3.43 o 15 1 1 1.77 2.34 0.20 o 16 1 1 29.74 33.55 0.71 o 17 1 1 29.13 22.80 0.55 o 18 1 1 23.66 27.70 0.64 o 19 1 1 9.81 5.97 0.35 o 20 1 1 11.13 14.31 0.44 o 21 1 1 0.02 0.34 0.16 o -21 2 1 78.89 69.56 2.58 o -20 2 1 6.00 6.65 0.29 o -19 2 1 31.37 32.55 0.81 o -18 2 1 1.30 0.64 0.17 o -17 2 1 1.61 0.88 0.17 o -16 2 1 11.83 12.32 0.44 o -15 2 1 90.88 91.07 1.41 o -14 2 1 1045.65 1037.71 13.72 o -13 2 1 15.00 17.79 0.41 o -12 2 1 14.09 9.32 0.31 o -11 2 1 158.62 134.13 2.06 o -10 2 1 83.24 90.16 1.68 o -9 2 1 767.03 740.83 20.18 o -8 2 1 73.30 94.03 2.06 o -7 2 1 7.16 5.40 0.26 o -6 2 1 517.63 531.33 27.19 o -5 2 1 54.48 48.02 1.07 o -4 2 1 36.29 43.70 1.12 o -3 2 1 341.74 314.47 16.24 o -2 2 1 603.58 566.64 10.83 o -1 2 1 4.44 6.21 0.20 o 1 2 1 24.25 30.29 0.75 o 2 2 1 1397.82 1357.01 26.67 o 3 2 1 1465.07 1393.75 29.65 o 4 2 1 357.62 341.14 9.93 o 5 2 1 1178.83 1176.76 24.97 o 6 2 1 0.32 1.11 0.14 o 7 2 1 212.28 216.26 4.21 o 8 2 1 552.39 549.30 13.77 o 9 2 1 570.57 555.94 14.21 o 10 2 1 165.95 176.66 3.34 o 11 2 1 455.39 390.90 5.66 o 12 2 1 350.91 301.52 3.99 o 13 2 1 210.63 204.97 2.71 o 14 2 1 389.00 391.39 5.14 o 15 2 1 12.49 10.58 0.35 o 16 2 1 16.70 16.33 0.51 o 17 2 1 1.68 4.64 0.27 o 18 2 1 15.17 14.23 0.45 o 19 2 1 122.80 134.18 2.79 o 20 2 1 11.50 11.46 0.43 o 21 2 1 35.97 31.04 0.95 o -20 3 1 403.37 443.44 13.70 o -19 3 1 11.10 7.44 0.28 o -18 3 1 87.34 106.50 2.00 o -17 3 1 15.20 15.23 0.43 o -16 3 1 38.18 39.15 0.77 o -15 3 1 8.53 10.00 0.45 o -14 3 1 794.96 822.85 11.75 o -13 3 1 1346.90 1323.12 19.50 o -12 3 1 2823.85 3003.59 151.93 o -11 3 1 20.11 22.72 0.47 o -10 3 1 817.39 802.33 10.28 o -9 3 1 74.03 56.58 0.98 o -8 3 1 351.32 365.12 7.69 o -7 3 1 33.42 37.55 0.94 o -6 3 1 264.20 299.54 6.33 o -5 3 1 1092.00 1120.65 24.63 o -4 3 1 2121.30 2299.04 48.91 o -3 3 1 315.72 361.13 9.30 o -2 3 1 398.30 437.66 15.88 o -1 3 1 7.93 7.20 0.30 o 0 3 1 107.15 137.80 2.71 o 1 3 1 102.49 112.81 2.43 o 2 3 1 1447.98 1587.41 29.39 o 3 3 1 0.26 1.29 0.23 o 4 3 1 2858.66 3111.40 71.98 o 5 3 1 1416.51 1467.93 31.76 o 6 3 1 42.73 35.52 0.98 o 7 3 1 547.35 513.43 11.75 o 8 3 1 78.40 65.95 1.67 o 9 3 1 57.36 67.43 1.23 o 10 3 1 954.09 940.31 12.42 o 11 3 1 192.85 182.33 2.33 o 12 3 1 1067.75 1044.56 14.76 o 14 3 1 9.26 10.13 0.42 o 15 3 1 62.05 69.98 1.51 o 16 3 1 55.54 59.51 1.06 o 17 3 1 4.36 4.83 0.27 o 18 3 1 0.42 0.08 0.15 o 19 3 1 37.63 44.91 1.33 o 20 3 1 151.18 102.26 3.92 o -19 4 1 0.39 0.19 0.13 o -18 4 1 19.98 22.84 1.00 o -17 4 1 17.27 16.91 0.65 o -16 4 1 27.67 32.55 0.68 o -15 4 1 1.43 1.96 0.22 o -14 4 1 343.26 349.71 5.58 o -13 4 1 912.53 939.22 15.25 o -12 4 1 400.73 408.20 6.47 o -11 4 1 48.09 54.29 1.09 o -10 4 1 415.45 409.40 6.43 o -9 4 1 102.29 101.52 1.50 o -8 4 1 6.08 7.77 0.29 o -7 4 1 14.53 15.11 0.35 o -6 4 1 96.65 98.72 1.54 o -5 4 1 509.02 523.60 8.96 o -4 4 1 1164.78 1225.34 62.23 o -3 4 1 5.37 4.14 0.26 o -2 4 1 30.47 28.40 0.67 o -1 4 1 141.29 148.34 2.79 o 0 4 1 53.45 56.02 1.23 o 1 4 1 122.32 126.42 2.39 o 2 4 1 106.90 106.14 2.06 o 3 4 1 71.56 86.17 1.96 o 4 4 1 1091.59 1290.66 131.19 o 5 4 1 371.13 371.79 6.79 o 6 4 1 157.02 158.36 2.48 o 7 4 1 0.15 0.31 0.11 o 8 4 1 70.65 73.51 1.07 o 9 4 1 369.96 366.81 4.79 o 10 4 1 220.08 208.80 3.74 o 11 4 1 0.79 1.89 0.25 o 12 4 1 523.01 510.14 7.36 o 13 4 1 945.85 951.26 14.10 o 14 4 1 540.33 563.82 8.79 o 15 4 1 5.89 6.84 0.35 o 16 4 1 1.98 1.57 0.22 o 17 4 1 1.34 3.93 0.27 o 18 4 1 0.03 -0.14 0.14 o 19 4 1 50.73 55.85 1.42 o -18 5 1 0.38 0.34 0.14 o -17 5 1 0.23 0.13 0.13 o -16 5 1 2.23 4.15 0.28 o -15 5 1 7.79 7.73 0.37 o -14 5 1 12.19 13.61 0.56 o -13 5 1 27.51 33.36 0.86 o -12 5 1 78.74 78.82 1.49 o -11 5 1 15.05 14.73 0.45 o -10 5 1 32.83 28.03 0.65 o -9 5 1 2.81 1.77 0.20 o -8 5 1 29.41 21.00 0.47 o -7 5 1 12.65 9.98 0.32 o -6 5 1 22.19 24.98 0.47 o -5 5 1 33.48 34.73 0.57 o -4 5 1 24.08 29.06 0.54 o -3 5 1 90.78 83.96 1.22 o -2 5 1 199.40 183.01 2.65 o -1 5 1 53.29 43.79 0.71 o 0 5 1 15.04 11.07 0.29 o 1 5 1 4.88 4.98 0.23 o 2 5 1 22.22 26.78 0.47 o 3 5 1 1.61 0.56 0.13 o 4 5 1 188.57 179.83 2.17 o 5 5 1 8.66 6.21 0.23 o 6 5 1 2.38 5.06 0.21 o 7 5 1 2.65 2.44 0.18 o 8 5 1 10.39 8.03 0.27 o 9 5 1 0.94 0.50 0.16 o 10 5 1 25.21 26.89 0.61 o 11 5 1 24.58 29.30 0.72 o 12 5 1 26.98 23.97 0.62 o 13 5 1 4.86 7.65 0.53 o 14 5 1 7.20 8.08 0.39 o 15 5 1 0.38 0.46 0.20 o 16 5 1 0.49 0.06 0.19 o 17 5 1 33.72 37.70 1.77 o 18 5 1 29.94 38.77 1.53 o -16 6 1 72.61 42.29 2.06 o -15 6 1 102.14 105.55 8.01 o -14 6 1 4.40 4.65 0.31 o -13 6 1 119.66 118.43 2.63 o -12 6 1 10.14 7.62 0.39 o -11 6 1 321.81 306.82 5.08 o -10 6 1 0.02 -0.01 0.16 o -9 6 1 2.86 0.96 0.19 o -8 6 1 240.83 233.46 4.93 o -7 6 1 3.67 4.64 0.23 o -6 6 1 82.44 74.98 1.16 o -5 6 1 0.96 0.39 0.13 o -4 6 1 457.41 445.41 5.79 o -3 6 1 396.62 391.41 5.12 o -2 6 1 520.11 523.06 6.78 o -1 6 1 98.54 102.65 1.63 o 0 6 1 646.04 610.38 8.39 o 1 6 1 2.17 2.91 0.21 o 2 6 1 1378.94 1378.66 31.41 o 3 6 1 20.22 21.37 0.46 o 4 6 1 85.34 87.82 1.25 o 5 6 1 116.75 118.72 1.66 o 6 6 1 0.07 0.16 0.11 o 7 6 1 17.88 19.46 0.44 o 8 6 1 245.90 209.03 3.58 o 9 6 1 5.72 6.96 0.33 o 10 6 1 75.25 65.66 1.33 o 11 6 1 234.43 244.62 4.31 o 12 6 1 17.25 16.64 0.48 o 13 6 1 274.25 300.83 13.26 o 14 6 1 41.11 49.97 2.37 o 15 6 1 63.66 59.22 2.43 o 16 6 1 157.58 168.12 5.08 o -13 7 1 0.04 0.33 0.16 o -12 7 1 172.32 167.94 3.32 o -11 7 1 23.32 21.79 0.65 o -10 7 1 163.45 137.29 3.37 o -9 7 1 156.57 154.71 3.21 o -8 7 1 473.92 466.75 8.02 o -7 7 1 19.37 15.61 0.43 o -6 7 1 0.31 0.11 0.14 o -5 7 1 51.74 52.41 0.98 o -4 7 1 27.89 27.12 0.54 o -3 7 1 4.85 3.30 0.21 o -2 7 1 672.33 700.05 9.58 o -1 7 1 399.39 409.34 5.30 o 0 7 1 1229.37 1260.38 26.16 o 1 7 1 782.11 815.82 10.77 o 2 7 1 173.44 179.06 2.68 o 3 7 1 96.47 101.28 1.72 o 4 7 1 186.97 190.54 2.93 o 5 7 1 14.06 15.41 0.42 o 6 7 1 2.50 4.70 0.23 o 7 7 1 106.57 110.19 1.93 o 8 7 1 196.00 181.91 3.44 o 9 7 1 338.37 322.33 5.56 o 10 7 1 100.35 102.69 2.12 o 11 7 1 2.13 5.71 0.32 o 12 7 1 42.34 31.99 0.89 o 13 7 1 34.70 36.98 2.16 o -9 8 1 10.67 11.56 0.41 o -8 8 1 0.58 0.45 0.16 o -7 8 1 23.59 27.11 1.45 o -6 8 1 6.94 6.63 0.31 o -5 8 1 19.12 20.46 0.65 o -4 8 1 1.82 1.72 0.18 o -3 8 1 52.10 53.32 1.03 o -2 8 1 207.16 225.86 4.78 o -1 8 1 9.61 9.74 0.35 o 0 8 1 92.75 117.37 2.65 o 1 8 1 114.51 126.43 2.78 o 2 8 1 149.39 156.96 3.87 o 3 8 1 21.48 23.32 0.64 o 4 8 1 1.68 0.73 0.14 o 5 8 1 17.70 15.12 0.49 o 6 8 1 14.13 17.33 0.51 o 7 8 1 11.93 12.76 0.48 o 8 8 1 1.39 0.65 0.16 o 9 8 1 2.36 3.78 0.25 o -21 0 2 30.32 34.91 2.04 o -20 0 2 7.31 9.06 0.38 o -19 0 2 54.55 51.98 1.26 o -18 0 2 44.01 46.29 1.30 o -17 0 2 26.19 28.23 0.85 o -16 0 2 801.90 692.58 15.42 o -15 0 2 816.24 805.27 18.11 o -14 0 2 414.03 432.26 7.56 o -13 0 2 1170.43 1164.93 21.01 o -12 0 2 762.44 783.88 14.20 o -11 0 2 1.37 3.39 0.29 o -10 0 2 88.70 125.45 4.69 o -9 0 2 751.02 790.92 30.07 o -8 0 2 2943.00 3257.78 167.55 o -7 0 2 1450.38 1596.96 83.27 o -6 0 2 1328.87 1364.02 40.84 o -5 0 2 3798.83 3563.93 128.64 o -4 0 2 5093.17 4725.48 240.94 o -3 0 2 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