#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018829.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_2018829_Fobs loop_ _publ_author_name 'Zas\/lona, Halina' 'Dro\.zd\.zewski, Piotr' 'Barys, Maciej' _publ_section_title ; A helical coordination polymer of zinc(II), 4-hydroxybenzohydrazide and sulfate ions ; _journal_coeditor_code QS3021 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 229 _journal_page_last 231 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.980 _cell_angle_gamma 90.000 _cell_length_a 13.3650 _cell_length_b 5.7140 _cell_length_c 15.3570 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.5917 _[local]_cod_data_source_file qs3021Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zn in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.60 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 1852.88 1993.87 20.68 o 3 0 0 15587.41 16126.05 624.81 o 4 0 0 24672.11 25775.60 187.07 o 5 0 0 39558.04 41578.40 266.53 o 6 0 0 29836.80 34086.57 213.84 o 7 0 0 3512.96 3745.73 25.30 o 8 0 0 4068.15 4048.69 44.12 o 9 0 0 9865.48 9911.58 43.78 o 10 0 0 4039.46 4096.91 50.20 o 11 0 0 185.80 197.50 12.32 o 12 0 0 3291.94 3092.43 26.99 o 13 0 0 1615.77 1751.39 33.02 o 14 0 0 2376.90 2393.94 31.41 o 15 0 0 747.66 742.25 22.39 o 16 0 0 10.88 8.30 16.84 o 17 0 0 875.85 869.54 25.14 o 18 0 0 1489.97 1587.86 110.28 o 19 0 0 463.14 429.68 27.61 o 20 0 0 197.41 176.25 26.58 o 21 0 0 187.64 181.12 39.67 o 1 1 0 690.82 813.10 12.77 o 2 1 0 9127.85 10214.36 145.69 o 3 1 0 7792.13 8272.73 76.04 o 4 1 0 5492.51 6018.29 58.57 o 5 1 0 1666.05 1899.01 21.67 o 6 1 0 2.83 6.81 4.19 o 7 1 0 2655.34 2638.05 24.00 o 8 1 0 7018.79 7530.87 36.47 o 9 1 0 1724.77 1950.17 14.80 o 10 1 0 22.63 30.08 5.11 o 11 1 0 1871.01 1906.99 18.59 o 12 1 0 1954.15 1950.17 24.65 o 13 1 0 346.59 389.86 15.31 o 14 1 0 1.55 -0.36 9.68 o 15 1 0 82.70 79.16 9.86 o 16 1 0 355.04 365.72 11.90 o 17 1 0 1010.90 1053.70 24.54 o 18 1 0 113.27 115.69 22.74 o 19 1 0 565.67 559.08 28.45 o 20 1 0 396.36 399.43 25.65 o 21 1 0 20.11 11.50 19.14 o 0 2 0 734.09 753.11 10.52 o 1 2 0 1251.07 1285.22 22.29 o 2 2 0 160.80 172.29 4.44 o 3 2 0 3833.05 4263.86 44.55 o 4 2 0 1919.93 1966.50 15.37 o 5 2 0 3234.01 3018.60 13.28 o 6 2 0 31.02 40.28 3.20 o 7 2 0 1137.55 1201.42 14.80 o 8 2 0 1090.04 997.26 8.91 o 9 2 0 440.73 452.02 10.13 o 10 2 0 2468.31 2336.43 22.69 o 11 2 0 167.81 161.60 7.36 o 12 2 0 1321.78 1346.06 13.57 o 13 2 0 2108.02 2026.78 19.01 o 14 2 0 517.06 465.07 16.28 o 15 2 0 12.59 28.75 11.00 o 16 2 0 72.26 67.75 13.61 o 17 2 0 963.23 1039.68 38.86 o 18 2 0 368.33 372.24 25.75 o 19 2 0 57.06 36.64 24.03 o 20 2 0 91.41 105.30 19.85 o 21 2 0 147.59 155.28 20.40 o 1 3 0 66.01 54.42 5.85 o 2 3 0 299.96 362.41 7.63 o 3 3 0 182.51 197.65 6.93 o 4 3 0 0.23 2.46 2.99 o 5 3 0 412.10 445.91 7.96 o 6 3 0 10.36 13.61 4.28 o 7 3 0 1.95 6.03 4.83 o 8 3 0 13.52 20.17 5.77 o 9 3 0 2246.78 2256.75 27.80 o 10 3 0 227.38 231.05 7.07 o 11 3 0 97.06 109.66 8.13 o 12 3 0 16.54 18.95 8.07 o 13 3 0 1.95 1.90 9.17 o 14 3 0 178.93 168.53 12.85 o 15 3 0 86.98 109.30 14.71 o 16 3 0 304.48 296.00 19.12 o 17 3 0 0.20 -8.94 22.04 o 18 3 0 2.33 16.44 22.94 o 19 3 0 15.69 9.63 23.83 o 20 3 0 73.06 94.99 24.67 o 0 4 0 15571.80 17118.19 152.93 o 1 4 0 5510.39 5645.48 32.78 o 2 4 0 137.39 132.59 6.68 o 3 4 0 1147.49 1186.15 14.94 o 4 4 0 5369.57 5426.68 51.65 o 5 4 0 6318.79 6530.12 57.96 o 6 4 0 3438.91 3321.37 41.84 o 7 4 0 124.81 126.64 6.65 o 8 4 0 3288.48 3336.01 29.94 o 9 4 0 3558.73 3587.42 40.27 o 10 4 0 1577.69 1606.80 13.04 o 11 4 0 124.07 130.99 8.22 o 12 4 0 1291.43 1327.48 16.07 o 13 4 0 1854.58 1921.23 18.60 o 14 4 0 2370.04 2414.39 22.56 o 15 4 0 387.22 360.37 27.03 o 16 4 0 267.11 271.02 23.89 o 17 4 0 921.94 888.53 82.22 o 18 4 0 1882.82 1985.82 38.46 o 19 4 0 81.13 65.70 23.70 o 1 5 0 1214.31 1195.85 16.96 o 2 5 0 5030.77 5072.88 40.58 o 3 5 0 4515.46 4415.96 56.74 o 4 5 0 1192.46 1162.40 18.91 o 5 5 0 276.14 269.31 8.18 o 6 5 0 1381.20 1462.14 23.75 o 7 5 0 2635.71 2671.39 39.34 o 8 5 0 224.44 218.07 11.34 o 9 5 0 0.30 7.65 8.58 o 10 5 0 545.11 549.36 11.43 o 11 5 0 637.19 619.02 12.27 o 12 5 0 2191.37 2257.96 25.10 o 13 5 0 0.54 -14.12 14.12 o 14 5 0 404.47 395.68 21.86 o 15 5 0 864.16 820.53 40.27 o 16 5 0 436.77 420.54 36.29 o 17 5 0 250.88 198.50 35.16 o 18 5 0 235.06 186.50 34.95 o 0 6 0 130.22 130.89 13.59 o 1 6 0 256.77 261.03 8.22 o 2 6 0 23.88 32.51 7.67 o 3 6 0 176.84 158.72 10.64 o 4 6 0 581.30 551.91 12.74 o 5 6 0 26.24 34.35 11.56 o 6 6 0 2.59 1.67 10.50 o 7 6 0 2.87 10.78 10.76 o 8 6 0 185.31 176.00 12.44 o 9 6 0 172.32 178.94 10.73 o 10 6 0 139.55 118.24 10.95 o 11 6 0 31.20 27.97 12.67 o 12 6 0 282.72 261.76 17.00 o 13 6 0 135.49 115.04 20.22 o 14 6 0 18.23 14.02 18.73 o 15 6 0 0.42 -7.53 30.22 o 16 6 0 17.83 10.55 30.06 o 17 6 0 13.07 -19.71 30.88 o 1 7 0 670.39 672.98 18.85 o 2 7 0 556.99 574.04 12.85 o 3 7 0 94.77 92.88 10.37 o 4 7 0 57.86 57.14 12.96 o 5 7 0 33.10 22.02 13.14 o 6 7 0 7.80 -7.88 15.59 o 7 7 0 195.72 160.84 20.93 o 8 7 0 80.61 106.54 20.01 o 9 7 0 93.55 95.82 20.57 o 10 7 0 43.23 37.36 20.14 o 11 7 0 52.61 55.87 20.27 o 12 7 0 26.43 28.60 19.18 o 13 7 0 0.70 12.61 27.16 o 14 7 0 12.63 18.36 27.36 o 0 8 0 851.87 827.53 39.41 o 1 8 0 308.45 266.86 16.35 o 2 8 0 98.17 84.32 16.43 o 3 8 0 634.25 653.61 18.37 o 4 8 0 964.47 941.36 35.26 o 5 8 0 882.59 915.97 27.37 o 6 8 0 25.39 18.61 21.23 o 7 8 0 91.65 101.59 21.94 o 8 8 0 941.51 952.32 32.65 o 9 8 0 872.68 845.81 31.63 o 10 8 0 82.17 75.51 21.95 o 11 8 0 41.16 61.85 21.23 o 12 8 0 326.04 334.79 23.84 o 1 9 0 344.86 338.36 17.88 o 2 9 0 935.37 872.86 24.64 o 3 9 0 1593.26 1645.71 45.16 o 4 9 0 350.41 316.51 20.45 o 5 9 0 197.05 194.80 23.60 o 6 9 0 673.84 739.58 28.87 o 7 9 0 843.77 919.06 42.52 o -22 1 1 84.41 100.42 31.39 o -21 1 1 104.30 110.03 20.26 o -20 1 1 800.93 806.89 34.47 o -19 1 1 1307.24 1247.94 32.51 o -18 1 1 1386.62 1381.41 110.85 o -17 1 1 146.37 120.68 15.96 o -16 1 1 65.51 68.00 12.07 o -15 1 1 493.39 502.82 12.89 o -14 1 1 2067.80 1999.03 20.98 o -13 1 1 749.33 801.22 14.55 o -12 1 1 70.84 80.03 7.38 o -11 1 1 725.48 719.53 10.32 o -10 1 1 141.75 140.28 5.62 o -9 1 1 1474.71 1457.88 16.41 o -8 1 1 321.66 317.85 6.06 o -7 1 1 4739.64 5049.68 44.72 o -6 1 1 8579.08 8863.69 72.22 o -5 1 1 1562.71 1495.04 8.71 o -4 1 1 7.54 26.71 3.67 o -3 1 1 11.95 12.30 4.15 o -2 1 1 3954.93 3883.28 50.18 o -1 1 1 31812.17 34981.68 207.84 o 0 1 1 17.46 20.05 2.72 o 1 1 1 1.19 6.43 2.94 o 2 1 1 3869.64 4199.10 41.84 o 3 1 1 11478.83 12195.10 67.15 o 4 1 1 4296.37 4296.93 23.72 o 5 1 1 121.71 140.94 5.78 o 6 1 1 12674.82 13944.80 71.67 o 7 1 1 6247.49 6254.69 57.62 o 8 1 1 5589.16 5797.46 60.86 o 9 1 1 1513.31 1510.49 23.21 o 10 1 1 1266.62 1324.03 11.54 o 11 1 1 5417.38 5360.70 30.52 o 12 1 1 3669.03 3805.57 26.28 o 13 1 1 3151.40 3037.13 19.42 o 14 1 1 21.19 23.77 9.25 o 15 1 1 560.78 571.62 16.74 o 16 1 1 1317.72 1387.39 31.29 o 17 1 1 583.89 586.21 15.28 o 18 1 1 58.67 56.02 18.84 o 19 1 1 42.19 49.82 19.37 o 20 1 1 1324.52 1376.46 34.08 o 21 1 1 318.92 313.55 21.64 o -21 2 1 14.75 16.86 19.06 o -20 2 1 496.90 518.03 32.52 o -19 2 1 126.97 144.64 55.58 o -18 2 1 4.38 26.00 22.90 o -17 2 1 33.41 66.29 22.19 o -16 2 1 494.90 500.67 14.39 o -15 2 1 347.48 335.88 12.88 o -14 2 1 73.26 71.84 10.60 o -13 2 1 1.24 2.45 8.29 o -12 2 1 43.20 35.84 7.94 o -11 2 1 82.56 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866.73 11.77 o 12 4 1 45.84 43.72 9.13 o 13 4 1 612.00 600.37 13.30 o 14 4 1 520.15 511.39 17.04 o 15 4 1 212.36 204.41 22.66 o 16 4 1 187.80 152.49 23.02 o 17 4 1 1.51 -12.79 22.62 o 18 4 1 800.49 814.23 44.25 o 19 4 1 14.06 32.63 22.74 o -18 5 1 382.04 371.43 37.78 o -17 5 1 306.23 235.96 35.08 o -16 5 1 122.76 83.86 31.62 o -15 5 1 418.19 386.10 33.24 o -14 5 1 883.45 818.93 36.17 o -13 5 1 245.45 269.85 17.37 o -12 5 1 157.46 173.79 11.46 o -11 5 1 64.60 73.61 9.41 o -10 5 1 702.48 692.00 11.99 o -9 5 1 865.56 862.27 12.24 o -8 5 1 0.40 4.51 8.09 o -7 5 1 1377.39 1373.08 19.71 o -6 5 1 845.07 921.10 21.64 o -5 5 1 1234.37 1150.87 13.25 o -4 5 1 2.22 5.89 5.49 o -3 5 1 237.74 251.16 7.47 o -2 5 1 1770.02 1778.51 12.62 o -1 5 1 1128.46 1121.63 18.12 o 0 5 1 373.46 386.20 8.78 o 1 5 1 782.34 771.75 10.36 o 2 5 1 1963.82 1929.44 15.70 o 3 5 1 2681.99 2771.83 33.56 o 4 5 1 1330.11 1343.81 20.45 o 5 5 1 1.34 11.88 8.04 o 6 5 1 208.21 203.63 8.34 o 7 5 1 626.35 683.49 17.25 o 8 5 1 2077.46 2082.03 19.43 o 9 5 1 642.19 669.41 12.05 o 10 5 1 3.84 3.86 8.95 o 11 5 1 846.53 900.57 13.36 o 12 5 1 1251.23 1279.69 17.36 o 13 5 1 777.67 726.41 16.92 o 14 5 1 0.20 0.23 19.31 o 15 5 1 300.78 285.95 22.83 o 16 5 1 233.45 193.92 22.88 o 17 5 1 463.46 480.52 74.95 o 18 5 1 0.81 1.07 21.48 o -17 6 1 129.91 100.47 32.62 o -16 6 1 611.15 607.68 38.96 o -15 6 1 75.29 73.16 20.58 o -14 6 1 198.68 205.29 20.82 o -13 6 1 36.16 28.51 19.67 o -12 6 1 7.80 5.40 14.90 o -11 6 1 204.22 209.04 16.08 o -10 6 1 23.61 27.80 10.86 o -9 6 1 4.24 3.55 10.36 o -8 6 1 510.60 476.83 12.31 o -7 6 1 340.96 358.07 12.92 o -6 6 1 37.93 22.04 10.51 o -5 6 1 789.52 773.06 16.15 o -4 6 1 1282.22 1285.65 29.64 o -3 6 1 429.71 471.22 14.07 o -2 6 1 1155.19 1191.67 13.41 o -1 6 1 109.35 114.07 8.08 o 0 6 1 759.06 759.32 11.45 o 1 6 1 3179.98 3192.62 32.00 o 2 6 1 216.51 221.67 9.73 o 3 6 1 15.72 4.90 8.59 o 4 6 1 383.34 396.08 12.16 o 5 6 1 1722.19 1709.08 25.75 o 6 6 1 877.20 950.24 24.06 o 7 6 1 1.17 3.44 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