#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011757.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_2011757_Fobs loop_ _publ_author_name 'Elerman, Yal\,c\?in' 'Kara, H\"ulya' 'Prout, Keith' 'Chippindale, Ann' _publ_section_title ; A dinuclear pyrazolato-N:N'-bridged dinickel(II) complex of 1,3-bis(5-chlorosalicylideneamino)propan-2-ol ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 149 _journal_page_last 150 _journal_volume 57 _journal_year 2001 _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4924 _cell_length_b 28.9290 _cell_length_c 10.3337 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8011 _[local]_cod_data_source_file fr1306Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HK29' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, 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 11671.60 11913.49 6.61 o 4 0 0 22194.79 21846.01 8.98 o 6 0 0 277.62 271.86 3.75 o 8 0 0 331.43 327.53 2.67 o 2 1 0 140281.20 138771.02 1.88 o 4 1 0 186.39 182.82 3.85 o 6 1 0 1680.39 1698.56 11.94 o 8 1 0 4.06 0.00 0.10 o 2 2 0 7033.62 7125.61 8.49 o 4 2 0 5147.53 5136.14 7.01 o 6 2 0 129.28 136.32 3.16 o 8 2 0 121.13 120.04 3.55 o 2 3 0 31184.00 31576.26 3.95 o 4 3 0 126.46 155.08 2.37 o 6 3 0 638.54 754.56 23.59 o 8 3 0 53.26 55.77 2.96 o 0 4 0 18819.79 18055.82 2.27 o 2 4 0 23514.58 23108.25 3.45 o 4 4 0 13998.76 13853.20 4.84 o 6 4 0 23.52 32.77 163.96 o 8 4 0 2.19 -258.04 258.04 o 2 5 0 675.09 741.43 9.38 o 4 5 0 16170.21 16123.90 8.09 o 6 5 0 540.38 538.28 15.89 o 8 5 0 73.56 71.76 13.72 o 0 6 0 7333.02 6847.04 18.46 o 2 6 0 494.97 578.36 47.58 o 4 6 0 5981.75 6041.84 18.46 o 6 6 0 1002.50 964.53 10.17 o 8 6 0 2.68 0.00 0.10 o 2 7 0 12459.58 12257.70 27.15 o 4 7 0 844.63 965.32 9.28 o 6 7 0 1546.55 1362.73 13.33 o 8 7 0 17.37 -152.12 152.12 o 0 8 0 14398.78 14314.69 21.82 o 2 8 0 19.04 -19.74 63.28 o 4 8 0 8847.23 7677.41 24.78 o 6 8 0 287.70 365.14 17.67 o 8 8 0 138.60 212.43 5.53 o 2 9 0 3937.46 3710.63 15.20 o 4 9 0 843.66 990.09 7.50 o 6 9 0 3492.54 3434.03 12.24 o 8 9 0 442.20 309.56 18.36 o 0 10 0 97.20 -7.70 43.43 o 2 10 0 838.86 1025.63 54.49 o 4 10 0 1894.09 2358.75 11.35 o 6 10 0 15.25 27.64 5.92 o 8 10 0 631.51 478.17 10.96 o 2 11 0 6799.40 6179.34 18.56 o 4 11 0 0.77 -63.47 90.72 o 6 11 0 249.95 192.79 13.72 o 8 11 0 51.45 -125.37 125.37 o 0 12 0 16480.79 15633.59 38.89 o 2 12 0 16.69 16.88 61.99 o 4 12 0 3858.07 3687.63 13.52 o 6 12 0 171.74 59.62 149.16 o 8 12 0 1.05 -37.71 103.55 o 2 13 0 1890.02 2021.15 84.50 o 4 13 0 76.07 228.72 68.61 o 6 13 0 135.65 115.49 10.17 o 8 13 0 30.05 9.48 227.44 o 0 14 0 4510.45 4272.40 9.87 o 2 14 0 420.43 421.11 10.46 o 4 14 0 521.54 611.43 71.96 o 6 14 0 101.43 -137.11 167.61 o 8 14 0 106.37 129.71 86.47 o 2 15 0 4087.16 3728.79 19.05 o 4 15 0 110.99 22.90 57.15 o 6 15 0 554.72 532.46 17.77 o 8 15 0 56.72 57.25 98.02 o 0 16 0 2.88 72.65 40.37 o 2 16 0 797.34 654.76 68.90 o 4 16 0 530.22 643.71 92.00 o 6 16 0 1249.55 1104.70 10.17 o 8 16 0 0.84 -72.06 72.06 o 2 17 0 303.81 263.86 7.21 o 4 17 0 1039.73 1174.00 10.46 o 6 17 0 30.48 -146.49 146.49 o 8 17 0 39.59 5.73 148.27 o 0 18 0 11454.20 10417.20 21.42 o 2 18 0 17.12 51.33 51.33 o 4 18 0 2129.73 2349.37 14.31 o 6 18 0 45.01 69.40 9.28 o 8 18 0 39.74 62.88 56.56 o 2 19 0 10765.05 10533.58 11.15 o 4 19 0 2.91 -42.55 127.64 o 6 19 0 388.69 499.09 13.92 o 0 20 0 4840.12 4684.23 17.18 o 2 20 0 214.74 239.48 2.76 o 4 20 0 99.72 -43.83 131.58 o 6 20 0 48.01 -76.70 115.00 o 2 21 0 4.01 -45.90 45.90 o 4 21 0 3.46 -21.42 96.25 o 6 21 0 56.18 8.88 177.49 o 0 22 0 314.02 316.38 6.61 o 2 22 0 306.05 281.43 7.80 o 4 22 0 169.45 127.44 84.99 o 6 22 0 47.09 49.65 109.28 o 2 23 0 732.53 752.19 83.61 o 4 23 0 354.88 383.30 68.41 o 6 23 0 11.28 -103.85 103.85 o 0 24 0 2.35 0.00 0.10 o 2 24 0 994.98 872.13 11.25 o 4 24 0 21.89 52.12 117.17 o 6 24 0 42.60 38.50 53.90 o 2 25 0 197.79 171.96 2.57 o 4 25 0 11.01 -120.43 133.76 o 6 25 0 54.93 90.72 60.51 o 0 26 0 227.87 247.77 8.39 o 2 26 0 193.58 168.90 1.28 o 4 26 0 738.57 690.50 1.09 o 6 26 0 1.76 -41.06 52.81 o 2 27 0 586.13 594.35 19.25 o 4 27 0 28.74 32.58 97.82 o 6 27 0 293.44 271.66 3.95 o 0 28 0 52.98 -18.56 55.67 o 2 28 0 67.68 51.13 2.57 o 4 28 0 301.57 246.78 2.47 o 2 29 0 54.82 28.53 85.58 o 4 29 0 28.17 27.54 48.27 o 0 30 0 725.89 736.99 12.83 o 2 30 0 9.89 93.48 62.29 o 4 30 0 58.78 14.41 79.46 o 2 31 0 459.69 353.79 72.55 o 4 31 0 3.03 -55.38 73.84 o 0 32 0 9.22 -66.73 66.73 o 2 32 0 41.92 131.98 46.59 o 4 32 0 20.34 23.89 38.20 o 2 33 0 146.53 160.80 8.49 o 0 34 0 232.12 218.75 6.42 o 2 34 0 9.71 -48.27 75.91 o 2 35 0 16.24 -9.38 56.07 o 0 36 0 46.28 -8.19 36.72 o 2 0 1 1481.34 1432.92 6.91 o 4 0 1 4521.85 4209.13 7.60 o 6 0 1 1563.51 1583.36 8.19 o 8 0 1 124.62 111.84 1.28 o 0 1 1 79334.32 78966.46 4.64 o 1 1 1 4768.69 4770.81 1.28 o 2 1 1 21340.88 21995.46 6.71 o 3 1 1 3.37 -70.28 126.55 o 4 1 1 5898.32 5927.33 6.42 o 5 1 1 363.14 367.71 9.08 o 6 1 1 318.15 315.88 2.57 o 7 1 1 15.19 -70.97 106.51 o 8 1 1 456.70 452.99 4.24 o 9 1 1 2.60 -18.06 54.09 o 1 2 1 1406.42 1359.97 7.50 o 2 2 1 82212.32 82016.90 10.07 o 3 2 1 3950.00 4143.29 8.79 o 4 2 1 694.81 655.95 5.33 o 5 2 1 33.06 -67.62 219.83 o 6 2 1 2206.67 2203.08 8.69 o 7 2 1 80.67 54.69 1.09 o 8 2 1 3.30 0.00 0.10 o 9 2 1 0.26 -87.46 87.46 o 0 3 1 57.63 68.61 29.61 o 1 3 1 7530.52 6836.77 18.36 o 2 3 1 12373.07 12065.81 30.50 o 3 3 1 1093.33 1040.34 8.69 o 4 3 1 11733.84 11633.44 6.42 o 5 3 1 357.36 323.88 8.98 o 6 3 1 12.98 19.05 7.70 o 7 3 1 0.11 -73.34 268.80 o 8 3 1 35.21 15.10 332.96 o 9 3 1 4.59 -40.27 60.41 o 1 4 1 10.61 -73.15 94.07 o 2 4 1 5079.60 5031.01 1.68 o 3 4 1 795.12 822.58 4.34 o 4 4 1 323.25 262.97 2.47 o 5 4 1 206.68 209.77 1.58 o 6 4 1 168.96 159.52 2.57 o 7 4 1 0.23 -65.74 197.23 o 8 4 1 11.62 -27.94 671.05 o 9 4 1 0.58 0.00 0.10 o 0 5 1 2928.97 3490.89 7.90 o 1 5 1 1993.58 1847.32 6.52 o 2 5 1 88.38 -16.98 51.03 o 3 5 1 185.41 177.78 3.95 o 4 5 1 381.50 398.70 13.42 o 5 5 1 2.11 -15.89 381.33 o 6 5 1 96.03 91.70 1.48 o 7 5 1 0.04 -272.84 272.84 o 8 5 1 1.33 -243.62 243.62 o 9 5 1 0.70 -11.45 343.13 o 1 6 1 8.70 13.23 53.11 o 2 6 1 1075.04 995.03 68.31 o 3 6 1 3.94 -6.22 99.01 o 4 6 1 1997.41 2152.93 11.65 o 5 6 1 37.60 70.19 7.40 o 6 6 1 77.97 -81.64 265.24 o 7 6 1 7.11 -86.28 215.79 o 8 6 1 10.56 -202.07 202.07 o 9 6 1 9.50 8.79 264.06 o 0 7 1 10.34 -26.26 45.01 o 1 7 1 828.78 813.30 1.88 o 2 7 1 1001.24 1101.44 6.32 o 3 7 1 73.89 24.28 48.57 o 4 7 1 4825.03 5017.98 20.93 o 5 7 1 384.49 393.87 1.78 o 6 7 1 2955.65 2961.79 4.34 o 7 7 1 19.40 20.43 1.58 o 8 7 1 59.12 72.06 1.18 o 9 7 1 3.66 69.20 62.88 o 1 8 1 225.23 253.69 3.65 o 2 8 1 4523.64 4374.57 14.81 o 3 8 1 0.73 12.44 68.51 o 4 8 1 188.09 217.76 8.59 o 5 8 1 315.16 386.76 15.30 o 6 8 1 2405.78 2622.02 25.47 o 7 8 1 55.07 62.58 7.01 o 8 8 1 314.27 288.74 14.02 o 9 8 1 3.28 -16.88 56.17 o 0 9 1 21085.42 21424.30 36.33 o 1 9 1 1219.80 1069.46 5.23 o 2 9 1 482.77 368.40 4.64 o 3 9 1 601.27 559.51 5.33 o 4 9 1 4103.60 3739.65 11.25 o 5 9 1 494.13 429.50 14.81 o 6 9 1 73.59 -88.35 176.70 o 7 9 1 123.00 86.47 14.91 o 8 9 1 404.47 475.40 18.16 o 9 9 1 4.90 4.84 289.03 o 1 10 1 1352.76 1338.55 7.40 o 2 10 1 15168.27 15028.58 13.72 o 3 10 1 816.78 770.36 4.15 o 4 10 1 2.63 -20.04 60.22 o 5 10 1 306.73 253.59 15.60 o 6 10 1 1320.09 1299.46 14.12 o 7 10 1 9.95 -33.96 169.59 o 8 10 1 7.90 -83.12 142.54 o 0 11 1 7147.04 6911.30 24.48 o 1 11 1 50.15 4.64 73.44 o 2 11 1 615.88 509.85 8.59 o 3 11 1 685.23 656.94 4.84 o 4 11 1 1453.57 1143.30 14.51 o 5 11 1 0.37 0.00 0.10 o 6 11 1 234.32 249.74 4.54 o 7 11 1 96.93 77.98 0.99 o 8 11 1 396.08 343.62 18.56 o 1 12 1 16.01 26.06 45.70 o 2 12 1 189.29 205.52 1.38 o 3 12 1 21.73 -71.86 87.76 o 4 12 1 1105.87 999.47 94.07 o 5 12 1 226.52 214.21 8.88 o 6 12 1 29.15 17.08 306.80 o 7 12 1 0.03 0.00 0.10 o 8 12 1 21.19 -41.26 133.95 o 0 13 1 343.43 425.55 44.82 o 1 13 1 698.75 729.59 57.45 o 2 13 1 119.13 135.93 9.18 o 3 13 1 513.50 583.30 3.85 o 4 13 1 8.58 57.15 68.61 o 5 13 1 28.76 -27.84 83.61 o 6 13 1 63.73 59.92 74.92 o 7 13 1 8.64 -131.39 131.39 o 8 13 1 50.15 -8.59 187.95 o 1 14 1 2857.09 2941.45 96.74 o 2 14 1 504.67 519.53 61.10 o 3 14 1 236.60 204.73 58.54 o 4 14 1 242.26 318.25 7.30 o 5 14 1 0.42 -60.71 151.82 o 6 14 1 0.23 0.00 0.10 o 7 14 1 9.32 13.33 239.18 o 8 14 1 63.32 -49.95 108.09 o 0 15 1 452.88 452.60 50.24 o 1 15 1 292.98 296.34 50.64 o 2 15 1 1.67 -59.23 84.70 o 3 15 1 0.27 -30.50 101.67 o 4 15 1 88.28 -49.55 74.33 o 5 15 1 11.56 -28.82 72.16 o 6 15 1 33.48 -74.13 148.27 o 7 15 1 34.81 69.69 81.24 o 8 15 1 5.35 0.00 0.10 o 1 16 1 1.14 19.64 49.16 o 2 16 1 9812.93 9779.41 21.82 o 3 16 1 68.40 77.88 16.19 o 4 16 1 162.11 150.54 3.16 o 5 16 1 85.06 46.20 92.40 o 6 16 1 261.00 289.23 11.15 o 7 16 1 1.37 -124.67 124.67 o 8 16 1 0.04 19.64 72.06 o 0 17 1 16140.46 15554.43 40.18 o 1 17 1 8.16 37.61 46.99 o 2 17 1 254.59 276.59 1.18 o 3 17 1 64.78 23.40 116.98 o 4 17 1 4873.87 5186.39 19.64 o 5 17 1 113.47 46.20 153.99 o 6 17 1 70.56 79.46 6.32 o 7 17 1 98.31 124.38 1.58 o 8 17 1 3.59 11.55 69.40 o 1 18 1 468.61 505.31 6.12 o 2 18 1 2645.51 2796.35 12.54 o 3 18 1 54.95 25.07 75.12 o 4 18 1 330.68 460.79 8.39 o 5 18 1 420.95 401.47 3.85 o 6 18 1 151.41 155.37 2.17 o 7 18 1 18.79 -114.70 114.70 o 8 18 1 14.37 -82.82 82.82 o 0 19 1 1110.16 1093.64 88.35 o 1 19 1 0.17 54.39 54.39 o 2 19 1 615.87 591.79 82.82 o 3 19 1 766.48 773.02 91.70 o 4 19 1 35.82 29.02 72.46 o 5 19 1 346.25 329.41 89.83 o 6 19 1 12.90 0.00 0.10 o 7 19 1 40.55 8.79 122.50 o 1 20 1 115.13 118.65 0.10 o 2 20 1 2095.47 2140.20 18.06 o 3 20 1 53.82 83.71 125.56 o 4 20 1 0.62 45.11 75.22 o 5 20 1 1.47 -135.14 135.14 o 6 20 1 277.16 257.15 5.53 o 7 20 1 11.74 -90.91 90.91 o 0 21 1 5169.50 4688.68 11.85 o 1 21 1 189.81 -13.42 267.61 o 2 21 1 1.21 0.00 0.10 o 3 21 1 48.38 -82.23 82.23 o 4 21 1 862.82 833.04 11.75 o 5 21 1 4.12 -138.40 138.40 o 6 21 1 60.87 69.79 6.42 o 7 21 1 0.05 -21.72 65.05 o 1 22 1 116.26 162.78 67.82 o 2 22 1 253.16 266.23 70.09 o 3 22 1 12.26 -14.91 238.69 o 4 22 1 37.21 45.01 135.14 o 5 22 1 0.10 -41.85 111.55 o 6 22 1 66.50 30.90 72.16 o 7 22 1 20.55 -6.61 105.43 o 0 23 1 1693.51 1795.20 117.76 o 1 23 1 390.91 469.28 85.29 o 2 23 1 50.98 15.60 218.65 o 3 23 1 361.80 295.65 5.53 o 4 23 1 55.94 146.79 80.06 o 5 23 1 26.46 34.85 104.44 o 6 23 1 67.49 33.96 59.43 o 7 23 1 0.07 69.49 42.74 o 1 24 1 1551.38 1497.18 18.76 o 2 24 1 256.05 220.23 88.05 o 3 24 1 15.81 -104.44 134.25 o 4 24 1 78.47 -100.69 129.41 o 5 24 1 74.05 73.44 73.44 o 6 24 1 3.27 44.62 66.93 o 0 25 1 29.74 -63.57 127.04 o 1 25 1 56.36 57.85 115.69 o 2 25 1 1.13 -62.98 126.06 o 3 25 1 218.23 251.62 7.01 o 4 25 1 92.64 92.49 0.69 o 5 25 1 7.95 -38.79 87.36 o 6 25 1 13.17 -83.71 83.71 o 1 26 1 154.82 74.03 74.03 o 2 26 1 89.98 93.78 12.24 o 3 26 1 2.33 -45.41 90.72 o 4 26 1 167.72 243.62 5.03 o 5 26 1 94.39 83.81 58.64 o 6 26 1 44.36 -17.18 74.33 o 0 27 1 100.61 92.49 8.00 o 1 27 1 192.35 143.73 2.76 o 2 27 1 38.90 44.82 119.54 o 3 27 1 214.50 161.79 1.97 o 4 27 1 244.14 181.04 7.50 o 5 27 1 11.27 -22.51 82.62 o 6 27 1 43.09 36.52 2.47 o 1 28 1 0.81 22.70 90.82 o 2 28 1 561.50 492.78 12.24 o 3 28 1 304.00 231.38 73.64 o 4 28 1 58.91 -36.03 90.13 o 5 28 1 67.27 77.39 5.13 o 0 29 1 981.80 1036.98 15.89 o 1 29 1 12.57 -68.01 81.54 o 2 29 1 16.99 27.34 95.75 o 3 29 1 0.37 -49.55 86.67 o 4 29 1 266.49 213.91 5.73 o 5 29 1 59.98 53.80 43.04 o 1 30 1 12.73 -9.48 190.32 o 2 30 1 124.77 92.99 3.26 o 3 30 1 3.99 -36.52 91.21 o 4 30 1 106.39 126.16 1.09 o 5 30 1 11.87 8.19 57.25 o 0 31 1 0.45 9.67 173.34 o 1 31 1 9.60 -46.89 84.40 o 2 31 1 42.63 18.36 64.26 o 3 31 1 0.13 -31.79 79.46 o 4 31 1 6.03 -49.16 67.62 o 1 32 1 0.15 -47.18 47.18 o 2 32 1 2.94 -31.19 77.98 o 3 32 1 14.37 -19.74 72.36 o 4 32 1 3.35 70.38 33.17 o 0 33 1 44.12 53.40 8.59 o 1 33 1 0.45 0.00 0.10 o 2 33 1 20.49 23.10 53.90 o 3 33 1 4.74 -49.36 49.36 o 1 34 1 2.03 -7.30 161.79 o 2 34 1 7.85 12.54 69.10 o 3 34 1 5.25 14.02 60.61 o 0 35 1 351.58 419.04 53.70 o 1 35 1 39.89 34.55 0.99 o 2 35 1 0.60 0.69 0.79 o 0 0 2 42774.48 43357.38 4.74 o 2 0 2 142.05 137.61 5.63 o 4 0 2 2766.06 2963.17 14.31 o 6 0 2 1.22 -186.77 186.77 o 8 0 2 241.76 248.36 9.38 o 1 1 2 1888.79 1889.96 11.55 o 2 1 2 3989.64 3894.73 10.46 o 3 1 2 21.95 19.94 1.18 o 4 1 2 119.98 121.12 1.09 o 5 1 2 1708.66 1682.96 11.35 o 6 1 2 374.34 366.13 1.28 o 7 1 2 353.91 428.71 1.18 o 8 1 2 151.40 162.19 4.64 o 9 1 2 94.27 74.43 35.44 o 0 2 2 4346.75 4514.65 15.30 o 1 2 2 4164.58 4146.15 10.17 o 2 2 2 137.95 134.05 10.76 o 3 2 2 3643.53 4106.76 10.27 o 4 2 2 6.58 0.00 0.10 o 5 2 2 13.53 -98.52 180.55 o 6 2 2 756.35 722.68 18.66 o 7 2 2 662.03 612.32 3.75 o 8 2 2 9.16 11.75 0.99 o 9 2 2 24.50 -23.79 102.96 o 1 3 2 1035.32 1066.89 2.07 o 2 3 2 141.49 98.71 8.59 o 3 3 2 603.02 611.23 19.55 o 4 3 2 659.10 747.95 18.95 o 5 3 2 1014.45 1108.05 19.35 o 6 3 2 0.39 -26.55 637.79 o 7 3 2 0.75 -103.75 285.18 o 8 3 2 102.50 73.05 1.18 o 9 3 2 6.91 27.74 10.56 o 0 4 2 2819.95 3136.61 4.54 o 1 4 2 929.51 914.08 6.22 o 2 4 2 496.91 515.97 8.00 o 3 4 2 294.36 359.02 5.63 o 4 4 2 472.63 479.84 5.23 o 5 4 2 109.72 106.31 3.26 o 6 4 2 114.31 119.15 1.28 o 7 4 2 0.04 0.59 4.24 o 8 4 2 40.69 58.34 3.55 o 9 4 2 12.94 11.35 4.84 o 1 5 2 476.46 473.63 3.65 o 2 5 2 148.79 145.70 2.76 o 3 5 2 3883.16 4023.25 11.25 o 4 5 2 569.44 540.75 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