#------------------------------------------------------------------------------ #$Date: 2025-05-13 04:50:58 +0300 (Tue, 13 May 2025) $ #$Revision: 299628 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/28/2312842.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_2312842 _cell_angle_alpha 101.725 _cell_angle_beta 105.794 _cell_angle_gamma 101.012 _cell_length_a 10.9172 _cell_length_b 11.0896 _cell_length_c 12.1795 _exptl_crystal_F_000 624.18 _reflns_d_resolution_high 0.7460 _cod_data_source_file qf3068Zn2TPA2Ph2dhbqBF42sup5.hkl _cod_data_source_block Zn2TPA2Ph2dhbqBF42 _shelx_title ' SIR92 run in space group P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.16 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0 0 536.07 657.94 15.58 o 2 0 0 613.01 627.17 8.41 o 3 0 0 2906.96 2986.61 41.95 o 4 0 0 242.02 291.29 4.46 o 5 0 0 602.53 638.36 9.59 o 6 0 0 1952.03 1839.45 29.07 o 7 0 0 136.25 166.18 3.36 o 8 0 0 1030.67 1016.04 17.17 o 9 0 0 37.37 41.46 1.75 o 10 0 0 18.06 20.32 1.29 o 11 0 0 38.34 40.46 2.95 o 12 0 0 486.54 483.02 14.37 o 13 0 0 5.67 6.31 4.43 o -13 1 0 615.03 635.22 17.01 o -12 1 0 92.85 75.93 2.83 o -11 1 0 77.67 75.34 2.56 o -10 1 0 20.42 21.34 1.29 o -9 1 0 1041.89 1039.88 22.69 o -8 1 0 130.32 137.07 3.76 o -7 1 0 662.15 666.95 15.58 o -6 1 0 421.50 468.23 15.58 o -5 1 0 1773.47 1594.55 26.45 o -4 1 0 663.56 669.50 8.92 o -3 1 0 68.15 61.87 0.84 o -2 1 0 1376.75 1230.36 14.86 o -1 1 0 6208.70 6337.04 138.34 o 0 1 0 523.07 390.34 4.84 o 1 1 0 11160.75 11342.69 247.49 o 2 1 0 15432.59 15869.20 376.00 o 3 1 0 695.88 834.34 12.16 o 4 1 0 883.66 899.99 14.34 o 5 1 0 245.30 309.38 7.52 o 6 1 0 4.74 3.49 0.67 o 7 1 0 2272.60 2239.88 64.05 o 8 1 0 40.02 36.21 1.75 o 9 1 0 194.00 201.29 5.20 o 10 1 0 269.07 286.76 6.00 o 11 1 0 513.54 528.95 10.24 o 12 1 0 10.51 12.23 1.79 o 13 1 0 23.17 25.86 2.77 o -13 2 0 196.09 218.98 7.22 o -12 2 0 583.69 601.18 14.12 o -11 2 0 1119.52 1112.21 23.90 o -10 2 0 53.69 53.07 2.42 o -9 2 0 572.43 561.60 11.95 o -8 2 0 1959.38 2022.44 75.20 o -7 2 0 179.07 145.05 2.82 o -6 2 0 1609.78 1532.40 30.48 o -5 2 0 1798.40 1733.52 66.20 o -4 2 0 415.97 369.96 5.64 o -3 2 0 738.89 683.76 14.37 o -2 2 0 4.46 3.75 0.67 o -1 2 0 2964.08 3209.32 97.63 o 0 2 0 523.77 654.48 17.59 o 1 2 0 4081.77 3893.00 129.85 o 2 2 0 757.88 811.96 24.71 o 3 2 0 5135.61 5207.63 77.04 o 4 2 0 273.79 284.15 5.27 o 5 2 0 54.16 41.64 1.34 o 6 2 0 291.89 268.00 7.92 o 7 2 0 1144.44 1148.15 42.43 o 8 2 0 830.05 891.66 18.74 o 9 2 0 1433.11 1370.75 25.92 o 10 2 0 207.32 196.71 7.65 o 11 2 0 457.13 475.72 9.74 o 12 2 0 10.47 9.13 2.09 o -14 3 0 57.26 51.10 4.97 o -13 3 0 84.11 81.49 4.30 o -12 3 0 222.50 222.84 9.40 o -11 3 0 23.51 23.40 1.80 o -10 3 0 1080.71 1093.90 41.09 o -9 3 0 336.18 319.02 10.74 o -8 3 0 313.64 328.27 5.41 o -7 3 0 824.18 906.57 19.61 o -6 3 0 1695.95 1576.09 34.78 o -5 3 0 0.91 2.88 0.40 o -4 3 0 1273.50 1248.91 28.74 o -3 3 0 4.00 3.44 0.24 o -2 3 0 2706.00 2495.01 84.87 o -1 3 0 539.73 618.96 8.57 o 0 3 0 185.40 196.87 2.56 o 1 3 0 132.33 136.77 5.10 o 2 3 0 613.81 609.66 8.63 o 3 3 0 30.44 34.15 3.22 o 4 3 0 2247.70 2222.19 105.82 o 5 3 0 65.08 70.61 1.99 o 6 3 0 524.09 463.49 13.56 o 7 3 0 170.20 155.92 3.87 o 8 3 0 1934.44 1837.14 58.41 o 9 3 0 101.34 100.63 3.40 o 10 3 0 1074.52 1080.81 23.06 o 11 3 0 56.16 55.11 3.22 o 12 3 0 18.69 18.56 2.47 o -14 4 0 29.68 26.23 2.90 o -13 4 0 341.83 346.47 12.76 o -12 4 0 1.91 1.01 1.61 o -11 4 0 6.35 7.89 1.41 o -10 4 0 2402.90 2376.70 42.30 o -9 4 0 1375.55 1368.25 58.15 o -8 4 0 313.11 316.00 5.91 o -7 4 0 1666.30 1616.33 25.73 o -6 4 0 21.87 25.93 0.67 o -5 4 0 7330.03 7354.00 256.08 o -4 4 0 159.96 160.33 3.31 o -3 4 0 3800.06 4008.78 87.19 o -2 4 0 4224.54 4459.97 98.70 o -1 4 0 4032.81 3943.03 51.71 o 0 4 0 63.50 56.95 0.95 o 1 4 0 343.76 324.57 5.23 o 2 4 0 171.74 177.97 3.09 o 3 4 0 2111.28 2211.09 89.97 o 4 4 0 259.85 302.72 9.40 o 5 4 0 866.46 837.05 15.05 o 6 4 0 2288.93 2251.55 41.63 o 7 4 0 140.68 131.67 3.63 o 8 4 0 124.22 117.44 3.76 o 9 4 0 1679.26 1575.87 44.72 o 10 4 0 166.91 154.51 5.03 o 11 4 0 348.09 355.15 9.93 o 12 4 0 495.45 493.08 13.00 o -14 5 0 307.82 304.02 17.46 o -13 5 0 46.25 42.91 3.02 o -12 5 0 66.20 71.52 3.13 o -11 5 0 55.05 48.81 2.26 o -10 5 0 42.76 44.72 1.90 o -9 5 0 285.72 286.03 15.58 o -8 5 0 1633.79 1598.17 56.00 o -7 5 0 353.92 344.98 10.21 o -6 5 0 205.46 215.88 4.03 o -5 5 0 25.02 44.64 1.88 o -4 5 0 3030.94 3026.03 70.88 o -3 5 0 6156.93 6620.40 154.27 o -2 5 0 2379.94 2578.02 46.87 o -1 5 0 342.03 292.20 4.08 o 0 5 0 1074.89 1040.67 15.18 o 1 5 0 2279.20 2390.73 33.79 o 2 5 0 200.40 169.64 3.28 o 3 5 0 160.61 213.05 10.07 o 4 5 0 6.34 3.84 0.76 o 5 5 0 621.92 620.82 12.33 o 6 5 0 321.02 337.68 6.83 o 7 5 0 283.11 284.08 8.73 o 8 5 0 277.13 267.24 14.91 o 9 5 0 130.74 154.36 7.92 o 10 5 0 195.66 188.50 6.45 o 11 5 0 260.36 236.63 11.28 o -13 6 0 204.46 219.73 9.54 o -12 6 0 629.65 632.56 21.49 o -11 6 0 72.10 76.15 2.95 o -10 6 0 163.85 169.82 9.13 o -9 6 0 1629.57 1634.21 32.47 o -8 6 0 1585.33 1603.45 51.30 o -7 6 0 83.04 90.50 3.49 o -6 6 0 2634.73 2674.34 152.95 o -5 6 0 90.15 100.86 2.88 o -4 6 0 41.12 57.04 2.28 o -3 6 0 1206.12 1349.71 23.68 o -2 6 0 1923.56 1956.72 27.35 o -1 6 0 10.49 19.41 0.81 o 0 6 0 4964.15 4929.00 198.61 o 1 6 0 35.75 24.12 0.84 o 2 6 0 1858.78 1868.69 30.70 o 3 6 0 520.47 533.79 14.77 o 4 6 0 400.58 409.55 7.29 o 5 6 0 15.74 16.57 1.33 o 6 6 0 324.06 325.00 7.79 o 7 6 0 0.28 -0.81 1.52 o 8 6 0 1424.10 1330.23 35.32 o 9 6 0 147.68 143.91 5.54 o 10 6 0 28.33 28.52 4.30 o -13 7 0 698.47 709.13 25.33 o -12 7 0 72.95 68.11 4.02 o -11 7 0 790.04 810.39 20.89 o -10 7 0 114.05 116.81 6.18 o -9 7 0 231.10 243.39 7.12 o -8 7 0 11.57 12.39 1.48 o -7 7 0 521.62 545.57 14.34 o -6 7 0 15.14 14.14 1.07 o -5 7 0 214.18 192.95 6.31 o -4 7 0 768.11 799.54 40.96 o -3 7 0 175.46 169.17 4.16 o -2 7 0 8.78 17.11 0.94 o -1 7 0 3140.52 3184.01 66.20 o 0 7 0 14.56 12.89 0.64 o 1 7 0 2758.75 2737.91 45.74 o 2 7 0 7.01 6.90 0.81 o 3 7 0 2918.18 2903.30 47.71 o 4 7 0 1.32 1.22 0.84 o 5 7 0 208.26 208.06 4.84 o 6 7 0 50.56 57.76 4.43 o 7 7 0 355.61 350.30 9.42 o 8 7 0 23.38 21.35 3.36 o 9 7 0 439.24 451.33 12.00 o 10 7 0 27.40 22.62 2.90 o -13 8 0 253.27 278.66 14.34 o -12 8 0 399.94 428.44 16.92 o -11 8 0 139.09 132.47 4.61 o -10 8 0 978.07 993.39 25.78 o -9 8 0 420.50 410.76 17.32 o -8 8 0 390.17 401.78 14.77 o -7 8 0 781.28 769.88 27.65 o -6 8 0 916.12 1007.19 35.79 o -5 8 0 17.52 17.53 1.03 o -4 8 0 423.48 404.79 39.08 o -3 8 0 4.87 5.38 0.45 o -2 8 0 395.07 368.66 15.31 o -1 8 0 1103.74 1181.96 17.39 o 0 8 0 706.58 706.21 17.86 o 1 8 0 616.17 605.47 20.55 o 2 8 0 577.97 553.49 10.19 o 3 8 0 379.08 357.56 7.99 o 4 8 0 108.52 124.64 8.19 o 5 8 0 430.89 460.49 10.24 o 6 8 0 183.61 164.81 5.07 o 7 8 0 410.55 422.67 13.56 o 8 8 0 186.74 184.51 6.32 o 9 8 0 188.20 189.51 6.84 o -12 9 0 74.16 81.02 4.82 o -11 9 0 201.73 207.33 10.54 o -10 9 0 439.47 437.91 14.76 o -9 9 0 142.45 147.61 5.76 o -8 9 0 1090.17 1041.19 37.24 o -7 9 0 1204.64 1154.69 40.95 o -6 9 0 19.14 21.62 3.76 o -5 9 0 424.66 463.49 18.53 o -4 9 0 354.09 403.12 8.90 o -3 9 0 291.18 320.99 10.47 o -2 9 0 2556.86 2463.18 83.66 o -1 9 0 129.58 138.19 4.70 o 0 9 0 195.00 200.29 3.78 o 1 9 0 392.01 395.00 7.80 o 2 9 0 268.57 266.94 8.73 o 3 9 0 106.73 96.77 3.16 o 4 9 0 185.80 199.60 5.23 o 5 9 0 214.51 218.33 6.01 o 6 9 0 459.61 460.09 11.87 o 7 9 0 12.66 10.33 2.32 o 8 9 0 70.56 65.84 3.81 o -12 10 0 42.23 48.34 5.64 o -11 10 0 242.06 260.51 17.73 o -10 10 0 20.08 21.49 1.88 o -9 10 0 281.22 295.43 16.38 o -8 10 0 117.03 105.69 6.04 o -7 10 0 858.63 783.66 38.54 o -6 10 0 83.94 77.43 5.24 o -5 10 0 89.74 95.86 3.49 o -4 10 0 164.96 189.48 4.65 o -3 10 0 2996.11 2932.50 98.97 o -2 10 0 1046.01 1080.04 33.57 o -1 10 0 901.05 950.83 22.54 o 0 10 0 39.26 42.22 2.18 o 1 10 0 61.08 61.29 3.36 o 2 10 0 496.35 505.12 16.11 o 3 10 0 1215.82 1205.48 34.51 o 4 10 0 1.74 1.42 1.61 o 5 10 0 161.24 164.61 5.68 o 6 10 0 11.01 12.31 4.83 o 7 10 0 209.99 218.96 7.87 o -11 11 0 120.45 130.79 9.94 o -9 11 0 84.18 77.56 5.12 o -8 11 0 678.06 667.81 24.90 o -7 11 0 180.62 168.29 8.06 o -6 11 0 547.54 511.92 21.49 o -5 11 0 23.04 23.29 1.29 o -4 11 0 670.07 656.47 15.98 o -3 11 0 2.45 3.94 0.95 o -2 11 0 1528.47 1557.44 53.18 o -1 11 0 840.85 840.53 43.78 o 0 11 0 1623.33 1624.99 41.04 o 1 11 0 49.98 47.19 3.22 o 2 11 0 62.35 55.94 3.89 o 3 11 0 93.53 96.13 3.78 o 4 11 0 16.58 17.24 2.40 o 5 11 0 4.67 3.67 2.16 o 6 11 0 203.39 211.10 10.74 o -9 12 0 99.73 87.02 8.59 o -8 12 0 150.09 140.06 7.68 o -7 12 0 74.17 83.96 13.16 o -6 12 0 242.38 237.61 13.03 o -5 12 0 289.20 292.45 7.69 o -4 12 0 297.93 303.98 7.80 o -3 12 0 63.04 62.83 2.56 o -2 12 0 284.30 289.96 11.95 o -1 12 0 228.69 237.39 8.86 o 0 12 0 670.52 676.13 32.90 o 1 12 0 134.06 146.18 5.29 o 2 12 0 446.60 450.71 12.65 o 3 12 0 3.50 3.74 2.06 o 4 12 0 19.84 20.20 3.36 o -9 13 0 222.71 210.02 15.04 o -8 13 0 96.23 106.62 10.47 o -7 13 0 361.67 365.91 12.76 o -6 13 0 232.79 221.84 11.28 o -5 13 0 412.72 420.93 13.74 o -4 13 0 55.92 63.57 3.16 o -3 13 0 126.36 145.47 5.77 o -2 13 0 8.84 9.47 1.68 o -1 13 0 441.84 430.00 21.08 o 0 13 0 55.53 55.60 8.46 o 1 13 0 443.64 424.71 12.35 o 2 13 0 0.89 -1.17 2.06 o -7 14 0 110.25 98.83 6.45 o -6 14 0 251.25 270.92 27.26 o -5 14 0 287.56 328.47 22.69 o -4 14 0 178.34 185.83 8.40 o -3 14 0 80.88 76.99 4.27 o -2 14 0 88.71 86.26 4.65 o -1 14 0 150.87 144.65 6.26 o 0 14 0 67.24 59.17 5.10 o 0 -14 1 165.95 146.37 12.49 o 1 -14 1 63.21 73.12 3.48 o 2 -14 1 520.56 520.62 19.20 o 3 -14 1 53.66 50.95 3.21 o 4 -14 1 557.73 567.03 26.32 o 5 -14 1 556.64 544.33 40.02 o 6 -14 1 47.64 43.32 2.83 o 7 -14 1 4.74 5.91 2.42 o -3 -13 1 147.83 135.31 6.29 o -2 -13 1 326.41 352.80 10.45 o -1 -13 1 129.38 130.84 9.94 o 0 -13 1 180.88 182.89 6.13 o 1 -13 1 94.92 103.12 4.12 o 2 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10.23 o 5 -11 1 312.41 297.71 16.52 o 6 -11 1 454.18 442.03 12.91 o 7 -11 1 50.43 62.53 3.53 o 8 -11 1 496.84 513.07 16.71 o 9 -11 1 7.21 7.23 2.01 o 10 -11 1 40.49 40.55 4.57 o 11 -11 1 2.02 3.49 2.95 o -7 -10 1 29.42 32.96 8.33 o -6 -10 1 132.12 141.09 5.29 o -5 -10 1 72.01 73.53 3.13 o -4 -10 1 446.80 471.23 21.89 o -3 -10 1 1221.09 1163.41 24.04 o -2 -10 1 92.13 88.69 2.97 o -1 -10 1 278.16 298.91 11.82 o 0 -10 1 1514.90 1534.63 34.78 o 1 -10 1 189.55 201.24 13.83 o 2 -10 1 351.44 327.03 10.88 o 3 -10 1 384.22 355.35 14.50 o 4 -10 1 52.48 64.57 2.69 o 5 -10 1 12.59 7.59 0.84 o 6 -10 1 528.46 515.48 13.10 o 7 -10 1 628.94 567.79 32.23 o 8 -10 1 1345.71 1296.87 48.07 o 9 -10 1 202.34 213.56 7.94 o 10 -10 1 279.57 286.03 19.07 o 11 -10 1 11.70 18.02 2.56 o 12 -10 1 3.62 4.47 2.06 o -8 -9 1 15.55 8.52 3.63 o -7 -9 1 106.44 105.85 7.65 o -6 -9 1 77.06 81.60 3.61 o -5 -9 1 742.19 764.37 29.27 o -4 -9 1 74.99 76.83 3.22 o -3 -9 1 167.88 146.45 4.00 o -2 -9 1 21.44 20.41 1.41 o -1 -9 1 184.76 180.98 10.21 o 0 -9 1 76.92 69.77 2.01 o 1 -9 1 226.54 232.74 10.74 o 2 -9 1 47.41 42.07 1.33 o 3 -9 1 944.54 937.06 45.52 o 4 -9 1 74.75 74.75 3.76 o 5 -9 1 441.98 507.20 22.43 o 6 -9 1 46.60 45.30 2.52 o 7 -9 1 1370.24 1362.76 36.29 o 8 -9 1 19.43 25.02 1.52 o 9 -9 1 777.67 782.16 26.86 o 10 -9 1 59.26 56.30 3.21 o 11 -9 1 994.85 1025.62 37.58 o 12 -9 1 73.26 69.00 4.47 o -9 -8 1 30.08 32.23 3.02 o -8 -8 1 284.76 269.72 8.06 o -7 -8 1 33.31 32.31 2.64 o -6 -8 1 300.84 307.26 7.80 o -5 -8 1 144.22 133.92 4.57 o -4 -8 1 1742.71 1821.72 36.80 o -3 -8 1 60.13 63.74 2.95 o -2 -8 1 637.17 661.45 11.99 o -1 -8 1 808.86 827.76 28.20 o 0 -8 1 336.05 363.71 6.45 o 1 -8 1 1010.78 1005.29 14.83 o 2 -8 1 3558.58 3614.89 90.64 o 3 -8 1 298.87 279.23 8.46 o 4 -8 1 329.82 316.06 5.68 o 5 -8 1 236.69 232.47 5.85 o 6 -8 1 164.83 185.45 7.12 o 7 -8 1 638.39 662.51 28.87 o 8 -8 1 2052.22 2035.51 85.94 o 9 -8 1 11.53 15.80 1.48 o 10 -8 1 242.77 250.13 7.09 o 11 -8 1 350.06 363.03 11.68 o 12 -8 1 780.48 806.18 28.36 o 13 -8 1 214.29 230.67 12.53 o -10 -7 1 39.86 38.65 7.65 o -9 -7 1 162.24 158.35 5.87 o -8 -7 1 23.75 25.10 4.16 o -7 -7 1 490.65 446.25 15.31 o -6 -7 1 540.00 511.89 29.81 o -5 -7 1 6.18 4.81 1.22 o -4 -7 1 181.60 197.58 4.89 o -3 -7 1 462.33 463.71 8.38 o -2 -7 1 1883.03 1899.79 32.29 o -1 -7 1 2918.73 2928.52 62.04 o 0 -7 1 1513.43 1504.64 22.20 o 1 -7 1 1104.56 1258.08 25.25 o 2 -7 1 4.02 7.66 0.57 o 3 -7 1 446.11 402.24 7.79 o 4 -7 1 1905.88 2117.23 40.15 o 5 -7 1 189.23 196.07 8.06 o 6 -7 1 238.34 233.32 5.67 o 7 -7 1 1260.93 1280.12 34.38 o 8 -7 1 28.49 23.30 1.22 o 9 -7 1 51.69 53.19 1.90 o 10 -7 1 139.15 134.67 3.93 o 11 -7 1 122.77 133.46 4.83 o 12 -7 1 531.10 548.75 29.41 o 13 -7 1 83.29 85.88 5.11 o -11 -6 1 91.67 93.90 4.45 o -10 -6 1 10.43 4.97 3.22 o -9 -6 1 612.18 632.83 15.81 o -8 -6 1 333.04 329.52 8.96 o -7 -6 1 93.37 88.31 4.57 o -6 -6 1 831.67 788.34 16.63 o -5 -6 1 1065.22 1065.58 38.94 o -4 -6 1 251.19 259.38 5.09 o -3 -6 1 1880.53 1737.88 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