#------------------------------------------------------------------------------ #$Date: 2022-06-02 05:16:25 +0300 (Thu, 02 Jun 2022) $ #$Revision: 275739 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108984.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_2108984 _cell_angle_alpha 90.000 _cell_angle_beta 92.483 _cell_angle_gamma 90.000 _cell_length_a 12.0500 _cell_length_b 8.1100 _cell_length_c 31.4700 _exptl_crystal_F_000 1414.00 _reflns_d_resolution_high 0.8946 _cod_data_source_file lo5107zn_phepipsup2.hkl _cod_data_source_block zn_phepip _shelx_title ' PCZn_again_k0_2_proc0_MERGED_SG5_proc0_a.res in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 400.70 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 -9 0 120.40 451.96 42.79 o 0 -8 0 378.21 409.54 46.97 o 2 -8 0 2261.44 2890.11 194.92 o 4 -8 0 512.63 717.05 44.81 o 6 -8 0 559.93 513.46 32.90 o 1 -7 0 1127.15 1914.97 59.14 o 3 -7 0 4320.33 6439.48 162.55 o 5 -7 0 1021.92 1007.75 44.67 o 7 -7 0 2096.69 2380.08 80.46 o 0 -6 0 1196.94 1641.86 79.88 o 2 -6 0 3820.66 5427.99 155.50 o 4 -6 0 540.57 723.71 35.16 o 6 -6 0 1030.98 1094.35 41.23 o 8 -6 0 619.69 719.18 46.85 o 10 -6 0 353.56 319.06 39.33 o 1 -5 0 132.95 221.31 33.10 o 3 -5 0 837.73 952.94 46.83 o 5 -5 0 205.21 622.28 44.65 o 7 -5 0 388.94 644.04 39.21 o 9 -5 0 144.10 413.83 45.87 o 11 -5 0 274.85 557.07 127.36 o 0 -4 0 27033.28 30784.42 1317.51 o 2 -4 0 1198.03 1257.48 41.62 o 4 -4 0 3257.32 3556.50 161.57 o 6 -4 0 9181.48 11121.77 274.61 o 8 -4 0 1693.04 2135.52 85.54 o 10 -4 0 1534.01 1932.05 79.77 o 12 -4 0 777.94 735.24 74.17 o 1 -3 0 15100.48 17809.72 467.24 o 3 -3 0 10416.50 11442.94 280.24 o 5 -3 0 10777.93 11322.76 290.19 o 7 -3 0 1959.30 2292.66 78.26 o 9 -3 0 3615.02 4069.42 136.96 o 11 -3 0 521.06 512.04 47.13 o 0 -2 0 11440.97 10867.36 350.50 o 2 -2 0 4255.53 4017.20 153.17 o 4 -2 0 233.19 590.14 38.32 o 6 -2 0 1339.04 2312.32 82.95 o 8 -2 0 2.74 97.16 25.93 o 10 -2 0 125.20 279.90 73.70 o 12 -2 0 384.72 848.79 139.79 o 1 -1 0 11056.69 7631.16 173.27 o 3 -1 0 794.07 929.78 37.88 o 5 -1 0 8990.35 9188.09 268.79 o 7 -1 0 900.66 1275.99 52.50 o 9 -1 0 1756.01 1859.68 87.68 o 11 -1 0 118.26 326.33 79.53 o 2 0 0 1977.16 1856.90 63.81 o 4 0 0 39222.93 32178.49 765.91 o 6 0 0 60684.25 57786.53 1465.61 o 8 0 0 108.39 261.50 23.30 o 10 0 0 441.45 514.06 41.74 o 1 1 0 10137.05 7077.35 160.74 o 3 1 0 591.79 612.25 21.12 o 5 1 0 8675.33 8880.03 288.39 o 7 1 0 1281.67 1695.46 67.91 o 9 1 0 1689.36 1695.38 98.04 o 11 1 0 263.68 409.75 60.16 o 0 2 0 11520.83 10454.62 336.28 o 2 2 0 4620.55 5098.17 403.79 o 4 2 0 302.70 674.93 53.15 o 6 2 0 1378.88 2138.51 131.80 o 8 2 0 12.95 57.55 28.85 o 10 2 0 159.59 488.69 76.65 o 12 2 0 386.46 494.24 74.82 o 1 3 0 13485.29 16622.65 437.26 o 3 3 0 10697.83 12200.92 298.43 o 5 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734.86 724.04 51.82 o -6 -2 1 17240.54 19532.97 601.03 o -4 -2 1 5060.23 4698.41 113.97 o -2 -2 1 74727.38 80195.38 1858.14 o 0 -2 1 98869.69 113064.04 2537.85 o 2 -2 1 39731.34 38246.68 860.52 o 4 -2 1 2154.37 2875.34 68.84 o 6 -2 1 15020.99 16791.21 486.49 o 8 -2 1 1299.65 1317.28 61.11 o 10 -2 1 432.95 557.23 36.69 o 12 -2 1 3391.39 3091.51 146.93 o -11 -1 1 314.82 521.73 62.75 o -9 -1 1 2262.58 2620.22 109.09 o -7 -1 1 799.24 803.93 59.20 o -5 -1 1 6414.00 6177.20 151.93 o -3 -1 1 290.26 410.00 13.98 o -1 -1 1 31944.67 23502.54 547.69 o 1 -1 1 6671.55 4778.52 112.97 o 3 -1 1 7447.19 5584.44 148.85 o 5 -1 1 17390.95 15501.19 472.22 o 7 -1 1 1148.79 1295.31 50.97 o 9 -1 1 1724.21 1807.20 85.58 o 11 -1 1 280.15 437.83 84.40 o -12 0 1 161.23 337.12 46.93 o -10 0 1 14.90 204.12 29.68 o -8 0 1 4.36 19.45 16.06 o -2 0 1 9.13 31.67 6.44 o 2 0 1 107.71 132.43 11.61 o 8 0 1 53.30 144.52 16.03 o 10 0 1 17.76 293.11 38.88 o -11 1 1 495.11 615.67 69.71 o -9 1 1 2270.78 2468.91 89.24 o -7 1 1 1420.20 1498.78 55.02 o -5 1 1 5918.83 5496.87 130.33 o -3 1 1 413.93 462.34 15.00 o -1 1 1 29922.79 21784.55 505.93 o 1 1 1 6168.67 4243.52 103.48 o 3 1 1 6629.66 5202.59 133.08 o 5 1 1 17586.60 15709.34 477.29 o 7 1 1 1463.73 1685.73 62.48 o 9 1 1 1988.91 1684.87 82.28 o 11 1 1 453.23 549.90 55.20 o -12 2 1 1417.91 1305.36 123.48 o -10 2 1 2587.08 2821.76 113.20 o -8 2 1 1265.62 1204.05 51.04 o -6 2 1 16822.90 18634.07 517.71 o -4 2 1 4990.66 4561.16 107.10 o -2 2 1 76565.58 81480.31 1830.56 o 0 2 1 99711.96 112319.71 2522.82 o 2 2 1 45282.13 44018.34 990.34 o 4 2 1 2843.67 3654.23 86.49 o 6 2 1 16088.71 17944.26 494.97 o 8 2 1 1596.22 1522.54 71.80 o 10 2 1 877.49 934.54 49.99 o 12 2 1 3195.14 2887.52 149.51 o -11 3 1 277.44 459.93 41.56 o -9 3 1 852.60 1005.70 53.80 o -7 3 1 1107.47 1359.34 53.28 o -5 3 1 1055.16 1668.51 61.88 o -3 3 1 3557.69 4060.33 129.97 o -1 3 1 6172.61 7325.95 197.21 o 1 3 1 883.92 1091.56 46.18 o 3 3 1 1239.30 1504.63 69.87 o 5 3 1 3690.99 4431.19 128.22 o 7 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180.81 o 1 1 2 5068.56 3934.16 90.59 o 3 1 2 3062.42 2494.49 65.98 o 5 1 2 5662.54 5543.30 182.38 o 7 1 2 5269.69 5431.51 179.39 o 9 1 2 1117.54 1369.55 68.69 o 11 1 2 748.73 866.43 66.76 o -12 2 2 208.21 259.33 70.57 o -10 2 2 347.06 604.01 68.74 o -8 2 2 136.87 215.70 60.70 o -6 2 2 1367.37 1735.26 67.99 o -4 2 2 1072.61 1304.51 36.77 o -2 2 2 2118.64 2258.88 64.45 o 0 2 2 587.13 851.62 25.60 o 2 2 2 760.43 722.68 33.90 o 4 2 2 15.63 18.83 8.08 o 6 2 2 311.71 524.10 26.79 o 8 2 2 193.18 205.54 27.64 o 10 2 2 34.31 29.19 22.55 o 12 2 2 568.49 624.86 58.18 o -11 3 2 969.50 838.69 57.94 o -9 3 2 1429.16 1748.51 96.27 o -7 3 2 6719.30 7816.70 187.00 o -5 3 2 3628.45 3921.81 108.41 o -3 3 2 4187.14 4628.60 118.50 o -1 3 2 23691.73 28225.13 737.22 o 1 3 2 5524.49 6274.81 170.20 o 3 3 2 6050.32 6524.12 168.82 o 5 3 2 9650.25 10347.57 253.89 o 7 3 2 2564.57 2281.10 72.54 o 9 3 2 2088.75 1942.48 69.05 o 11 3 2 641.64 548.50 44.46 o -12 4 2 480.85 300.79 52.95 o -10 4 2 663.74 553.25 48.45 o 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