#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217336.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_2217336_Fobs loop_ _publ_author_name 'Zhao, Kai' 'Yin, Xian-Hong' 'Feng, Yu' 'Zhu, Jie' 'Lin, Cui-Wu' _publ_section_title ; Bis[3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinato]nickel(II) tetrahydrate ; _journal_coeditor_code TK2215 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m64 _journal_page_last m65 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.593 _cell_angle_beta 105.206 _cell_angle_gamma 113.820 _cell_length_a 9.5907 _cell_length_b 11.2776 _cell_length_c 14.2659 _exptl_crystal_F_000 652.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file tk2215Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071023c in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.48 _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, -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 62.26 116.65 5.99 o 2 0 0 11552.30 11692.91 188.01 o 3 0 0 2.56 -1.00 4.41 o 4 0 0 3915.14 4001.36 71.07 o 5 0 0 629.86 577.34 50.63 o 7 0 0 1.54 -2.39 12.43 o 8 0 0 0.16 -1.27 12.51 o 9 0 0 235.32 266.33 25.90 o -10 1 0 14.79 8.08 14.82 o -9 1 0 217.09 230.07 23.75 o -8 1 0 267.51 285.50 24.86 o -7 1 0 218.35 170.56 44.31 o -6 1 0 46.58 33.41 12.03 o -5 1 0 466.49 414.00 15.98 o -4 1 0 3274.55 3261.93 58.89 o -3 1 0 184.37 160.09 8.67 o -2 1 0 2635.39 2532.45 58.73 o -1 1 0 1312.05 1371.86 23.66 o 0 1 0 12153.45 9497.33 166.95 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1 2789.38 2960.36 60.55 o 2 5 1 33.74 41.01 5.79 o 3 5 1 147.28 147.66 18.59 o 4 5 1 274.60 223.83 24.17 o 5 5 1 283.40 279.07 26.33 o 6 5 1 48.10 52.46 18.13 o 7 5 1 9.72 10.51 17.90 o -11 6 1 50.62 38.04 14.20 o -10 6 1 1.92 -13.61 9.07 o -9 6 1 510.43 512.22 22.70 o -8 6 1 746.50 766.83 38.41 o -7 6 1 720.77 722.92 24.02 o -6 6 1 71.72 66.47 9.21 o -5 6 1 4.96 7.46 4.02 o -4 6 1 734.18 674.02 27.38 o -3 6 1 4634.47 4836.70 71.04 o -2 6 1 36.06 37.11 5.58 o -1 6 1 126.21 128.70 11.31 o 0 6 1 255.97 214.74 13.94 o 1 6 1 76.58 81.76 15.05 o 2 6 1 428.57 409.95 27.25 o 3 6 1 196.86 188.34 23.52 o 4 6 1 2.50 -8.58 12.66 o 5 6 1 1.03 -13.16 12.82 o 6 6 1 70.80 71.21 20.94 o -11 7 1 161.66 161.05 20.21 o -10 7 1 37.78 27.02 11.76 o -9 7 1 291.26 277.73 17.58 o -8 7 1 23.81 16.04 9.22 o -7 7 1 1218.28 1237.18 33.08 o -6 7 1 88.07 83.51 6.63 o -5 7 1 698.25 646.37 20.29 o -4 7 1 421.82 353.56 14.94 o -3 7 1 305.15 268.92 13.07 o -2 7 1 380.02 348.66 12.95 o -1 7 1 1306.52 1332.35 46.73 o 0 7 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2 164.36 148.12 16.54 o -6 -7 2 35.47 23.17 16.63 o -5 -7 2 67.66 43.27 17.09 o -4 -7 2 0.37 18.48 13.93 o -3 -7 2 290.66 270.52 24.13 o -2 -7 2 8.67 2.54 13.13 o -1 -7 2 68.64 83.80 14.63 o 0 -7 2 31.49 35.34 13.01 o 1 -7 2 469.86 441.09 25.63 o 2 -7 2 4.36 -2.46 9.62 o 3 -7 2 224.86 197.54 19.24 o 4 -7 2 1203.54 1132.14 18.85 o 5 -7 2 233.14 228.15 9.30 o 6 -7 2 1522.84 1508.28 37.41 o 7 -7 2 287.63 295.17 16.93 o 8 -7 2 1.80 -4.39 7.35 o 9 -7 2 86.74 81.27 12.86 o 10 -7 2 173.83 168.09 23.42 o -7 -6 2 0.78 -9.08 15.28 o -6 -6 2 14.53 17.63 15.82 o -5 -6 2 129.05 155.89 20.55 o -4 -6 2 44.26 36.07 14.90 o -3 -6 2 70.24 87.91 9.56 o -2 -6 2 87.04 119.86 16.55 o -1 -6 2 160.43 135.61 17.20 o 0 -6 2 1208.53 1232.78 43.19 o 1 -6 2 120.18 94.15 13.09 o 2 -6 2 1947.09 1932.82 57.97 o 3 -6 2 184.16 210.25 16.07 o 4 -6 2 305.96 329.89 9.27 o 5 -6 2 124.51 134.97 11.36 o 6 -6 2 2962.02 3010.14 60.68 o 7 -6 2 13.49 4.46 8.35 o 8 -6 2 369.76 387.31 36.99 o 9 -6 2 45.45 37.27 10.68 o 10 -6 2 7.25 -3.31 11.32 o -7 -5 2 19.06 17.51 14.82 o -6 -5 2 9.03 -2.08 12.51 o -5 -5 2 2.25 6.77 12.32 o -4 -5 2 52.66 44.02 8.56 o -3 -5 2 366.04 366.98 24.67 o -2 -5 2 1631.87 1591.19 51.38 o -1 -5 2 1910.24 1862.23 56.35 o 0 -5 2 139.32 136.69 15.32 o 1 -5 2 132.94 105.97 12.05 o 2 -5 2 2995.30 3156.90 84.14 o 3 -5 2 133.01 145.42 7.28 o 4 -5 2 1901.36 1730.69 36.46 o 5 -5 2 289.96 268.78 13.33 o 6 -5 2 23.30 26.64 13.78 o 7 -5 2 732.84 728.87 24.89 o 8 -5 2 357.25 368.30 27.93 o 9 -5 2 6.23 16.65 19.17 o 10 -5 2 68.33 69.25 16.51 o -8 -4 2 159.96 146.69 23.44 o -7 -4 2 131.06 159.82 22.59 o -6 -4 2 30.92 25.48 13.05 o -5 -4 2 3.50 -8.93 11.82 o -4 -4 2 406.86 368.26 14.60 o -3 -4 2 210.49 147.46 9.94 o -2 -4 2 6.40 -2.08 8.12 o -1 -4 2 102.34 115.09 13.24 o 0 -4 2 3413.85 3381.45 88.53 o 1 -4 2 1064.10 1141.14 35.64 o 2 -4 2 1947.64 2082.37 39.32 o 3 -4 2 52.92 25.71 5.24 o 4 -4 2 601.13 589.09 17.32 o 5 -4 2 1008.44 931.75 28.14 o 6 -4 2 1905.14 1946.68 42.57 o 7 -4 2 49.98 66.20 23.35 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2579.47 2653.77 39.77 o 4 -2 2 182.74 181.36 7.09 o 5 -2 2 1767.92 1808.62 37.87 o 6 -2 2 2189.23 2309.46 58.48 o 7 -2 2 97.27 136.85 39.86 o 8 -2 2 520.01 518.72 31.60 o 9 -2 2 227.00 224.87 24.29 o 10 -2 2 64.77 76.21 18.63 o -9 -1 2 3.51 3.39 12.89 o -8 -1 2 15.15 22.02 13.36 o -7 -1 2 868.60 786.03 25.91 o -6 -1 2 96.14 98.26 10.66 o -5 -1 2 469.63 496.13 16.56 o -4 -1 2 2670.53 2799.39 50.95 o -2 -1 2 3393.10 3759.06 63.02 o -1 -1 2 6690.49 6597.35 234.09 o 0 -1 2 8.53 4.68 1.06 o 1 -1 2 72.99 79.76 7.24 o 2 -1 2 3939.37 3666.82 51.72 o 3 -1 2 1292.69 1403.80 22.68 o 4 -1 2 91.57 82.03 5.96 o 5 -1 2 7.99 20.41 6.41 o 6 -1 2 95.61 136.78 37.38 o 7 -1 2 10.01 13.43 12.97 o 8 -1 2 80.29 83.80 17.67 o 9 -1 2 331.64 312.44 27.72 o -10 0 2 33.29 41.92 17.32 o -9 0 2 137.96 167.79 21.28 o -8 0 2 70.33 74.87 15.82 o -7 0 2 23.88 11.36 15.13 o -6 0 2 35.64 34.75 8.46 o -5 0 2 6.89 11.26 6.36 o -4 0 2 175.99 156.02 17.53 o -3 0 2 1403.53 1332.75 26.07 o -2 0 2 586.10 513.16 11.66 o -1 0 2 126.20 136.69 6.00 o 0 0 2 3707.19 4109.87 130.90 o 1 0 2 709.55 693.86 15.37 o 2 0 2 444.95 503.59 9.98 o 3 0 2 707.30 734.03 13.96 o 4 0 2 1344.58 1277.57 22.51 o 5 0 2 19.96 31.32 19.17 o 6 0 2 157.27 127.25 18.59 o 7 0 2 3.61 -3.50 11.86 o 8 0 2 1.57 -14.47 11.85 o 9 0 2 44.33 43.50 16.82 o -10 1 2 16.12 19.98 13.59 o -9 1 2 244.53 279.57 24.90 o -8 1 2 19.99 -0.14 21.30 o -7 1 2 17.27 -6.39 8.89 o -6 1 2 740.82 750.92 22.35 o -5 1 2 808.30 771.04 20.44 o -4 1 2 3799.67 3791.84 68.47 o -3 1 2 439.40 425.90 11.90 o -2 1 2 688.84 662.35 13.76 o -1 1 2 644.87 764.25 20.55 o 0 1 2 2888.87 2947.69 58.65 o 1 1 2 2764.11 2818.32 52.03 o 2 1 2 21.69 32.62 3.88 o 3 1 2 636.26 572.37 12.10 o 4 1 2 10.50 19.53 6.27 o 5 1 2 510.41 477.65 28.29 o 6 1 2 97.04 91.42 17.67 o 7 1 2 15.29 21.17 14.82 o 8 1 2 0.12 13.66 14.82 o 9 1 2 3.52 1.12 14.90 o -10 2 2 2.70 -4.50 12.39 o -9 2 2 78.13 66.99 46.48 o -8 2 2 11.85 6.29 9.10 o -7 2 2 91.70 76.27 16.49 o -6 2 2 867.03 820.84 33.83 o -5 2 2 283.31 294.51 12.68 o -4 2 2 1197.83 1342.76 27.62 o -3 2 2 2473.12 2658.77 46.59 o -2 2 2 4676.37 4594.56 49.86 o -1 2 2 3366.64 3379.51 67.74 o 0 2 2 1374.73 1533.34 29.73 o 1 2 2 5659.41 5432.93 97.34 o 2 2 2 7.94 -0.49 4.72 o 3 2 2 1074.47 1021.89 28.80 o 4 2 2 11.85 10.40 7.06 o 5 2 2 38.06 33.83 14.51 o 6 2 2 773.65 690.27 38.41 o 7 2 2 404.81 460.33 33.33 o 8 2 2 19.92 35.14 16.05 o -11 3 2 76.98 88.49 18.28 o -10 3 2 11.25 11.03 12.09 o -9 3 2 103.17 114.29 43.63 o -8 3 2 104.37 84.61 15.34 o -7 3 2 3.52 -12.01 8.01 o -6 3 2 7.29 16.34 6.53 o -5 3 2 1046.79 1181.74 40.64 o -4 3 2 430.06 425.07 13.06 o -3 3 2 336.02 335.80 8.19 o -2 3 2 34.64 21.69 6.99 o -1 3 2 1489.37 1315.86 21.01 o 0 3 2 1049.99 1084.74 31.51 o 1 3 2 216.34 244.68 11.49 o 2 3 2 36.41 27.11 3.33 o 3 3 2 1241.78 1312.26 46.65 o 4 3 2 34.66 35.72 14.17 o 5 3 2 791.91 808.55 41.34 o 6 3 2 6.68 -1.19 13.40 o 7 3 2 0.78 -5.43 14.01 o 8 3 2 46.77 59.70 20.21 o -11 4 2 243.26 269.29 24.59 o -10 4 2 3.52 -1.07 22.81 o -9 4 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