#------------------------------------------------------------------------------ #$Date: 2024-05-17 05:01:38 +0300 (Fri, 17 May 2024) $ #$Revision: 291899 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/25/2312505.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_2312505 _cell_angle_alpha 90.000 _cell_angle_beta 97.038 _cell_angle_gamma 90.000 _cell_length_a 9.3581 _cell_length_b 12.6255 _cell_length_c 31.4046 _exptl_crystal_F_000 1800.00 _reflns_d_resolution_high 0.7401 _cod_data_source_file zo3044NiPhTPYsup2.hkl _cod_data_source_block NiPhTPY _shelx_title ' 20221124rd3_auto_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 455.48 _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 3629.81 3936.96 162.64 o 3 0 0 471.55 549.15 27.66 o 4 0 0 7404.79 7148.66 299.37 o 5 0 0 7275.03 8029.91 246.26 o 6 0 0 2016.91 2272.43 77.64 o 7 0 0 147.00 110.04 31.03 o 8 0 0 971.20 997.29 51.84 o 9 0 0 88.64 95.25 44.14 o 10 0 0 2892.38 3235.33 171.46 o 11 0 0 365.68 334.00 53.42 o 12 0 0 628.69 540.91 64.26 o 1 1 0 2636.14 2971.25 19.39 o 2 1 0 3463.46 3277.19 59.44 o 3 1 0 48.91 56.87 8.87 o 4 1 0 3012.36 3055.86 88.25 o 5 1 0 13352.70 13794.49 330.36 o 6 1 0 3331.27 3257.76 73.14 o 7 1 0 538.16 593.39 35.56 o 8 1 0 2926.80 2917.77 75.35 o 9 1 0 325.54 323.51 38.58 o 10 1 0 23.97 -10.28 36.79 o 11 1 0 242.53 134.96 53.28 o 12 1 0 100.04 76.69 39.50 o 0 2 0 21534.67 21830.95 423.96 o 1 2 0 1558.34 1611.19 33.60 o 2 2 0 39913.33 39393.15 245.01 o 3 2 0 88.51 39.82 11.23 o 4 2 0 72.77 135.11 14.77 o 5 2 0 1613.93 1747.77 51.50 o 6 2 0 6012.52 6384.56 134.63 o 7 2 0 201.76 173.68 20.02 o 8 2 0 291.85 216.38 21.66 o 9 2 0 64.11 96.03 34.70 o 10 2 0 184.34 219.25 38.75 o 11 2 0 1414.12 1475.47 76.19 o 12 2 0 341.26 422.99 52.97 o 1 3 0 207462.92 209418.20 3023.65 o 2 3 0 86.19 183.05 8.46 o 3 3 0 10672.63 11153.27 161.13 o 4 3 0 63.65 91.23 9.42 o 5 3 0 170.20 130.08 13.66 o 6 3 0 1235.03 1137.41 33.01 o 7 3 0 16.44 -1.39 18.28 o 8 3 0 258.37 145.06 38.82 o 9 3 0 846.72 757.76 37.80 o 10 3 0 240.31 253.80 33.95 o 11 3 0 202.13 135.57 45.23 o 12 3 0 13.69 -35.78 45.31 o 0 4 0 8337.81 8330.30 209.27 o 1 4 0 784.20 845.33 17.71 o 2 4 0 382.08 383.29 12.10 o 3 4 0 1312.70 1196.81 27.79 o 4 4 0 12.48 10.81 10.61 o 5 4 0 1437.04 1522.18 45.68 o 6 4 0 250.00 212.46 15.73 o 7 4 0 122.04 99.68 15.69 o 8 4 0 1821.53 1909.52 54.04 o 9 4 0 42.50 9.58 19.95 o 10 4 0 92.37 62.56 38.30 o 11 4 0 16.49 -22.10 39.93 o 12 4 0 135.64 154.63 47.21 o 1 5 0 2664.27 2911.85 42.07 o 2 5 0 11875.35 12409.52 158.96 o 3 5 0 11163.22 10944.32 66.30 o 4 5 0 15.13 4.04 10.20 o 5 5 0 1747.34 1564.57 42.71 o 6 5 0 1202.34 1207.73 37.78 o 7 5 0 969.03 867.18 40.26 o 8 5 0 329.44 334.38 33.30 o 9 5 0 679.29 663.99 66.22 o 10 5 0 1410.94 1416.54 136.42 o 11 5 0 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37.95 o 11 8 0 66.03 3.63 48.53 o 1 9 0 177.23 168.26 16.50 o 2 9 0 1.52 -6.08 6.08 o 3 9 0 1100.83 1090.97 30.70 o 4 9 0 1063.54 1113.28 23.64 o 5 9 0 82.70 63.75 20.84 o 6 9 0 199.85 123.78 22.82 o 7 9 0 615.40 454.30 31.15 o 8 9 0 399.38 376.29 41.17 o 9 9 0 67.33 43.30 34.78 o 10 9 0 0.91 -39.08 40.35 o 0 10 0 784.26 895.28 48.81 o 1 10 0 2000.03 2085.47 62.14 o 2 10 0 706.00 722.02 26.58 o 3 10 0 134.17 107.17 9.47 o 4 10 0 84.33 80.05 10.34 o 5 10 0 248.10 249.73 21.52 o 6 10 0 1441.77 1294.71 45.52 o 7 10 0 45.17 -15.13 25.62 o 8 10 0 295.02 267.87 35.97 o 9 10 0 5.41 -1.36 33.45 o 10 10 0 27.36 -35.96 35.96 o 1 11 0 1000.31 985.06 39.27 o 2 11 0 2669.41 2729.59 86.79 o 3 11 0 2340.11 2242.98 42.49 o 4 11 0 95.86 47.98 12.48 o 5 11 0 2030.14 1981.34 53.08 o 6 11 0 23.07 -20.98 20.98 o 7 11 0 507.95 603.23 32.57 o 8 11 0 533.42 430.25 32.36 o 9 11 0 239.62 329.48 34.42 o 0 12 0 2782.70 2788.76 101.24 o 1 12 0 890.79 924.97 38.60 o 2 12 0 187.89 166.47 24.88 o 3 12 0 4628.88 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35.83 o -9 1 1 274.79 250.30 62.14 o -8 1 1 1502.91 1484.32 75.62 o -7 1 1 5.28 -12.58 17.85 o -6 1 1 880.63 876.24 32.69 o -5 1 1 116.59 156.04 16.70 o -4 1 1 2010.78 2083.92 61.37 o -3 1 1 3111.40 2776.36 49.72 o -2 1 1 5167.38 5372.59 112.92 o -1 1 1 1830.64 1702.65 33.91 o 1 1 1 9218.41 9177.80 99.87 o 2 1 1 5944.25 6199.49 97.08 o 3 1 1 3321.15 3205.16 67.41 o 4 1 1 1.72 9.16 10.51 o 5 1 1 0.70 0.53 12.61 o 6 1 1 2255.19 2242.31 56.83 o 7 1 1 2014.51 2099.36 66.59 o 8 1 1 108.89 128.19 33.32 o 9 1 1 1135.29 1214.00 61.97 o 10 1 1 829.29 764.68 67.12 o 11 1 1 218.36 231.41 54.63 o 12 1 1 26.59 -12.11 37.33 o -12 2 1 383.39 413.08 58.06 o -11 2 1 50.45 60.52 40.07 o -10 2 1 503.06 507.81 54.48 o -9 2 1 70.38 54.37 39.92 o -8 2 1 198.80 218.36 21.82 o -7 2 1 2958.95 2822.52 64.19 o -6 2 1 2752.11 2759.37 82.60 o -5 2 1 5944.05 6788.78 137.38 o -4 2 1 2974.66 2480.93 70.86 o -3 2 1 9266.79 9635.35 148.73 o -2 2 1 28272.94 28964.53 459.30 o -1 2 1 15243.77 15395.58 227.25 o 0 2 1 9275.98 9297.98 140.06 o 1 2 1 11145.36 10874.38 193.59 o 2 2 1 6813.50 6583.78 96.76 o 3 2 1 80.81 111.07 9.40 o 4 2 1 20222.71 21107.75 281.41 o 5 2 1 3071.10 3127.01 61.03 o 6 2 1 5832.29 6052.83 125.14 o 7 2 1 34.72 28.68 16.87 o 8 2 1 62.72 31.58 19.70 o 9 2 1 971.58 797.95 52.19 o 10 2 1 1522.33 1577.13 74.48 o 11 2 1 998.56 854.65 60.85 o 12 2 1 248.13 284.76 49.34 o -12 3 1 14.42 -47.02 47.02 o -11 3 1 783.39 658.35 54.68 o -10 3 1 187.66 203.04 32.80 o -9 3 1 417.17 417.55 26.20 o -8 3 1 0.15 -22.24 22.24 o -7 3 1 1358.42 1388.62 39.30 o -6 3 1 1972.54 1940.03 40.39 o -5 3 1 7490.30 7793.86 121.23 o -4 3 1 22304.21 22815.80 322.31 o -3 3 1 9097.63 8653.48 135.27 o -2 3 1 13233.63 13366.52 141.69 o -1 3 1 54622.09 54017.54 584.52 o 0 3 1 2545.76 2975.95 50.73 o 1 3 1 2199.02 1908.92 56.61 o 2 3 1 1481.02 1480.04 24.91 o 3 3 1 1627.25 1566.24 26.60 o 4 3 1 6611.21 6718.78 88.13 o 5 3 1 2291.59 2431.32 45.47 o 6 3 1 6161.39 6093.03 102.88 o 7 3 1 620.12 539.02 25.91 o 8 3 1 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4613.23 56.02 o 5 9 1 52.16 52.40 16.17 o 6 9 1 695.63 640.37 34.21 o 7 9 1 2993.98 3006.81 75.84 o 8 9 1 504.23 483.08 44.63 o 9 9 1 1138.75 1247.26 65.86 o 10 9 1 236.70 262.73 57.13 o -10 10 1 583.23 683.80 51.64 o -9 10 1 140.35 115.47 33.38 o -8 10 1 1141.08 1252.65 58.27 o -7 10 1 1144.24 1264.99 45.94 o -6 10 1 1090.00 1100.72 41.86 o -5 10 1 1183.18 1158.99 57.76 o -4 10 1 9.37 -2.50 10.96 o -3 10 1 808.34 752.62 19.58 o -2 10 1 111.61 155.95 16.21 o -1 10 1 10.01 21.44 14.00 o 0 10 1 24.65 24.90 15.94 o 1 10 1 1742.67 1637.57 42.79 o 2 10 1 5256.10 5498.38 95.93 o 3 10 1 575.49 565.51 21.22 o 4 10 1 11000.76 11238.18 120.46 o 5 10 1 2525.21 2521.68 61.42 o 6 10 1 1034.89 1029.10 34.86 o 7 10 1 105.24 69.34 20.73 o 8 10 1 57.81 41.66 25.19 o 9 10 1 230.82 256.40 33.47 o 10 10 1 12.09 -34.58 34.58 o -9 11 1 3.78 -30.33 30.33 o -8 11 1 4.63 36.05 24.34 o -7 11 1 304.13 244.27 26.81 o -6 11 1 1318.08 1284.19 43.58 o -5 11 1 191.71 126.97 18.61 o -4 11 1 1755.02 1687.15 36.36 o -3 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