#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203700.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_2203700_Fobs loop_ _publ_author_name 'Taylor, Michelle K.' 'Reglinski, John' 'Wallace, Dawn' _publ_section_title ; [N,N'-Bis-(o-sulfidobenzylidene)-1,3-diaminopropane]nickel(II) 1,4-dioxane solvate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m850 _journal_page_last m851 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.392 _cell_angle_beta 88.719 _cell_angle_gamma 66.761 _cell_length_a 9.2099 _cell_length_b 9.3828 _cell_length_c 13.2522 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.7708 _[local]_cod_data_source_file ac6101Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.19 _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 6289.35 5994.97 60.98 o 2 0 0 161.28 168.40 3.80 o 3 0 0 940.37 946.09 12.92 o 4 0 0 66.91 53.03 7.50 o 5 0 0 0.47 -0.32 3.80 o 6 0 0 2988.51 2977.15 45.27 o 7 0 0 1750.71 1722.29 31.49 o 8 0 0 8.56 7.07 8.41 o 9 0 0 45.05 29.89 19.17 o 10 0 0 594.62 574.87 32.06 o -10 1 0 703.42 753.33 35.47 o -9 1 0 26.65 8.38 10.56 o -8 1 0 354.11 308.98 35.41 o -7 1 0 37.38 31.63 9.58 o -6 1 0 47.16 34.82 7.00 o -5 1 0 1098.34 1132.48 24.75 o -4 1 0 3721.89 3697.47 43.66 o -3 1 0 713.55 700.89 10.02 o -2 1 0 1325.45 1326.64 15.32 o -1 1 0 10083.36 9916.87 95.70 o 0 1 0 3514.59 3449.79 33.78 o 1 1 0 114.26 112.34 5.83 o 2 1 0 1089.61 1091.68 17.41 o 3 1 0 6479.96 6347.90 78.88 o 4 1 0 2.15 1.39 2.60 o 5 1 0 2177.12 2127.04 29.82 o 6 1 0 1940.79 1900.43 31.82 o 7 1 0 92.50 87.03 15.42 o 8 1 0 35.32 62.46 10.20 o 9 1 0 18.73 6.67 10.79 o 10 1 0 104.25 66.49 17.03 o 11 1 0 19.06 16.92 21.95 o -9 2 0 32.35 23.18 12.66 o -8 2 0 562.55 528.60 21.11 o -7 2 0 24.95 20.83 8.25 o -6 2 0 29.66 37.33 7.00 o -5 2 0 2745.51 2849.56 44.14 o -4 2 0 2130.18 2074.04 27.62 o -3 2 0 307.26 285.66 5.39 o -2 2 0 19.17 10.90 2.36 o -1 2 0 359.32 350.21 4.60 o 0 2 0 1643.19 1684.07 16.50 o 1 2 0 1530.33 1540.45 17.73 o 2 2 0 1155.53 1169.84 19.58 o 3 2 0 5190.03 5128.41 61.27 o 4 2 0 4066.49 4168.07 50.94 o 5 2 0 3548.21 3691.46 44.34 o 6 2 0 31.78 31.34 5.80 o 7 2 0 298.75 290.79 11.01 o 8 2 0 96.29 95.83 8.53 o 9 2 0 180.59 167.40 11.61 o 10 2 0 828.62 777.15 26.42 o 11 2 0 10.74 8.55 14.81 o -9 3 0 238.74 225.10 18.86 o -8 3 0 523.56 509.23 20.86 o -7 3 0 357.12 356.54 16.20 o -6 3 0 919.65 935.69 31.66 o -5 3 0 40.00 43.36 3.75 o -4 3 0 75.24 74.31 3.79 o -3 3 0 375.35 403.40 7.21 o -2 3 0 274.36 267.37 5.42 o -1 3 0 1542.27 1495.04 14.95 o 0 3 0 2916.68 2866.74 28.58 o 1 3 0 10.13 10.78 2.14 o 2 3 0 1730.69 1720.31 28.33 o 3 3 0 4244.86 4303.14 54.16 o 4 3 0 3673.07 3781.73 65.41 o 5 3 0 230.84 194.73 5.80 o 6 3 0 0.44 3.28 5.42 o 7 3 0 1165.25 1140.37 21.21 o 8 3 0 1.78 5.42 6.48 o 9 3 0 2451.72 2453.59 68.75 o 10 3 0 799.01 806.15 26.00 o 11 3 0 1.90 14.33 14.41 o -8 4 0 434.36 457.34 41.25 o -7 4 0 935.68 967.18 50.41 o -6 4 0 251.10 259.43 14.95 o -5 4 0 78.51 87.46 8.75 o -4 4 0 156.19 146.16 8.41 o -3 4 0 689.79 710.10 13.99 o -2 4 0 685.91 669.82 17.08 o -1 4 0 11352.16 11540.87 105.11 o 0 4 0 2132.49 2205.07 22.22 o 1 4 0 3.02 2.62 2.08 o 2 4 0 631.84 664.11 16.25 o 3 4 0 36.97 21.92 5.00 o 4 4 0 362.95 371.28 7.35 o 5 4 0 2774.76 2737.54 36.20 o 6 4 0 1229.66 1235.45 29.16 o 7 4 0 168.01 167.72 7.81 o 8 4 0 597.59 619.46 15.41 o 9 4 0 919.38 988.09 33.33 o 10 4 0 0.79 4.44 18.33 o 11 4 0 35.23 35.44 17.20 o -7 5 0 21.01 7.09 15.87 o -6 5 0 313.64 297.23 15.61 o -5 5 0 445.97 471.81 22.08 o -4 5 0 149.67 137.49 9.37 o -3 5 0 152.21 160.15 9.58 o -2 5 0 2290.31 2282.71 31.41 o -1 5 0 1353.42 1277.28 17.56 o 0 5 0 661.74 683.26 12.92 o 1 5 0 58.34 41.88 4.58 o 2 5 0 247.25 256.26 6.43 o 3 5 0 74.86 77.52 3.80 o 4 5 0 3387.69 3482.27 63.75 o 5 5 0 2236.84 2220.03 30.31 o 6 5 0 29.53 24.11 4.71 o 7 5 0 70.76 74.54 6.17 o 8 5 0 282.18 279.35 10.56 o 9 5 0 110.85 101.20 11.76 o 10 5 0 200.12 197.08 35.00 o 11 5 0 31.25 40.14 16.67 o -7 6 0 35.43 -6.67 25.98 o -6 6 0 1262.35 1289.12 43.74 o -5 6 0 1116.03 1134.52 107.08 o -4 6 0 35.74 53.28 9.12 o -3 6 0 4.21 7.08 7.00 o -2 6 0 471.02 454.30 11.01 o -1 6 0 3.46 3.65 3.80 o 0 6 0 68.19 62.40 4.39 o 1 6 0 594.86 560.94 11.21 o 2 6 0 1143.54 1139.53 17.41 o 3 6 0 608.67 577.66 17.50 o 4 6 0 891.90 874.29 17.08 o 5 6 0 156.85 161.37 12.50 o 6 6 0 37.84 27.22 12.08 o 7 6 0 0.49 0.26 12.92 o 8 6 0 148.13 157.72 10.79 o 9 6 0 557.15 532.56 20.36 o 10 6 0 2.41 7.01 19.58 o 11 6 0 74.55 67.57 17.47 o -6 7 0 584.53 584.93 38.29 o -5 7 0 36.10 42.84 20.01 o -4 7 0 31.08 13.55 28.75 o -3 7 0 85.09 85.18 14.00 o -2 7 0 134.64 141.11 9.12 o -1 7 0 252.91 228.51 8.53 o 0 7 0 357.84 328.64 16.25 o 1 7 0 515.46 511.03 10.78 o 2 7 0 51.55 39.81 10.00 o 3 7 0 520.41 492.95 11.48 o 4 7 0 71.04 73.25 6.93 o 5 7 0 104.20 103.41 6.43 o 6 7 0 88.32 79.49 11.67 o 7 7 0 445.78 438.88 26.25 o 8 7 0 2571.24 2661.18 62.08 o 9 7 0 564.05 561.72 22.92 o 10 7 0 20.60 31.28 15.52 o 11 7 0 152.13 147.55 16.28 o -4 8 0 34.53 29.85 18.39 o -3 8 0 334.90 297.65 23.22 o -2 8 0 1148.85 1197.79 57.50 o -1 8 0 269.40 297.73 16.17 o 0 8 0 26.67 24.53 9.81 o 1 8 0 5.56 2.37 11.67 o 2 8 0 0.15 -5.29 4.78 o 3 8 0 659.72 656.39 29.58 o 4 8 0 1064.44 1081.19 31.25 o 5 8 0 64.43 63.28 22.92 o 6 8 0 4.27 4.40 14.17 o 7 8 0 519.45 543.96 19.65 o 8 8 0 831.72 870.60 25.94 o 9 8 0 10.02 6.52 12.11 o 10 8 0 26.38 15.52 13.25 o 11 8 0 24.28 46.55 16.40 o -3 9 0 798.53 880.76 60.00 o -2 9 0 1084.13 1101.32 47.08 o -1 9 0 28.95 2.57 12.62 o 0 9 0 240.29 229.42 16.22 o 1 9 0 9.92 23.23 9.56 o 2 9 0 4.61 -0.48 8.45 o 3 9 0 2521.99 2537.85 74.58 o 4 9 0 1262.18 1247.19 37.44 o 5 9 0 104.54 91.01 11.92 o 6 9 0 27.62 18.80 10.51 o 7 9 0 32.47 36.24 12.32 o 8 9 0 1.09 0.98 8.68 o 9 9 0 154.73 147.18 18.75 o 10 9 0 117.86 126.46 16.98 o -1 10 0 313.91 369.67 23.39 o 0 10 0 80.18 70.11 27.08 o 1 10 0 16.44 24.24 11.71 o 2 10 0 355.50 358.44 18.50 o 3 10 0 422.79 418.05 18.39 o 4 10 0 140.16 142.34 17.92 o 5 10 0 10.38 -1.59 11.67 o 6 10 0 514.95 485.33 43.33 o 7 10 0 47.82 49.72 12.99 o 8 10 0 442.47 482.14 27.08 o 9 10 0 158.05 147.75 16.17 o 1 11 0 27.89 37.37 14.78 o 2 11 0 64.12 89.83 14.34 o 3 11 0 11.12 7.44 10.60 o 4 11 0 74.77 50.00 21.67 o 5 11 0 202.45 257.06 71.25 o 6 11 0 246.54 221.33 42.08 o 7 11 0 772.01 810.86 49.92 o 8 11 0 477.71 385.53 77.50 o -7 -11 1 134.41 103.60 30.34 o -6 -11 1 2.29 28.60 50.83 o -5 -11 1 27.63 24.97 18.75 o -4 -11 1 14.21 24.89 13.81 o -3 -11 1 218.51 199.99 19.58 o -2 -11 1 488.00 473.59 24.32 o -1 -11 1 197.82 146.09 21.73 o -9 -10 1 3.32 -0.74 27.08 o -8 -10 1 39.96 41.74 19.58 o -7 -10 1 148.66 159.01 25.83 o -6 -10 1 404.75 434.16 31.25 o -5 -10 1 6.73 16.90 23.75 o -4 -10 1 2.42 2.34 10.74 o -3 -10 1 304.02 292.86 17.08 o -2 -10 1 85.71 110.40 18.33 o -1 -10 1 102.90 93.20 22.50 o 0 -10 1 98.53 72.00 15.91 o 1 -10 1 52.48 36.28 18.98 o -10 -9 1 2.99 -15.45 13.33 o -9 -9 1 97.10 104.53 22.92 o -8 -9 1 213.76 224.24 19.61 o -7 -9 1 563.93 568.33 26.09 o -6 -9 1 532.52 596.63 24.10 o -5 -9 1 132.71 151.46 24.17 o -4 -9 1 1416.10 1429.92 40.54 o -3 -9 1 46.87 30.76 10.57 o -2 -9 1 132.97 117.52 11.48 o -1 -9 1 48.68 25.56 10.33 o 0 -9 1 45.39 57.14 11.74 o 1 -9 1 249.29 256.94 19.02 o 2 -9 1 838.34 809.26 37.59 o 3 -9 1 387.15 389.62 30.49 o -11 -8 1 211.83 178.90 39.58 o -10 -8 1 193.56 227.40 23.75 o -9 -8 1 455.96 478.46 25.00 o -8 -8 1 308.58 332.91 17.41 o -7 -8 1 19.25 23.26 11.67 o -6 -8 1 3.30 7.41 10.42 o -5 -8 1 314.66 293.34 15.57 o -4 -8 1 20.80 14.83 8.53 o -3 -8 1 1624.71 1617.37 35.64 o -2 -8 1 637.72 682.94 25.61 o -1 -8 1 210.61 189.34 20.42 o 0 -8 1 2.71 9.52 10.83 o 1 -8 1 553.16 582.17 21.39 o 2 -8 1 640.88 720.60 26.35 o 3 -8 1 0.57 25.38 18.78 o 4 -8 1 71.98 50.43 27.36 o -11 -7 1 1.81 33.56 16.49 o -10 -7 1 198.56 173.98 16.54 o -9 -7 1 1343.12 1375.29 84.16 o -8 -7 1 373.64 388.31 19.17 o -7 -7 1 267.99 243.97 18.33 o -6 -7 1 534.63 524.55 14.13 o -5 -7 1 27.77 12.94 8.33 o -4 -7 1 531.99 525.09 22.92 o -3 -7 1 2782.29 2826.00 48.44 o -2 -7 1 1985.58 1993.40 34.17 o -1 -7 1 55.02 60.74 8.75 o 0 -7 1 183.47 179.57 7.07 o 1 -7 1 859.45 840.61 19.02 o 2 -7 1 75.22 81.84 8.19 o 3 -7 1 316.32 329.86 22.50 o 4 -7 1 141.98 131.73 15.81 o 5 -7 1 13.36 -15.71 37.08 o -11 -6 1 150.30 154.33 17.21 o -10 -6 1 22.84 -4.22 12.22 o -9 -6 1 318.73 318.60 19.05 o -8 -6 1 25.82 30.28 9.69 o -7 -6 1 1678.09 1696.16 45.83 o -6 -6 1 1809.66 1889.41 74.58 o -5 -6 1 453.29 420.63 21.25 o -4 -6 1 189.73 174.40 7.00 o -3 -6 1 945.79 921.98 16.47 o -2 -6 1 1226.52 1208.36 20.27 o -1 -6 1 2.57 7.08 4.60 o 0 -6 1 12.58 22.60 8.75 o 1 -6 1 292.45 289.98 7.59 o 2 -6 1 93.40 85.35 5.68 o 3 -6 1 14.30 16.33 7.94 o 4 -6 1 340.77 353.34 21.25 o 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694.13 759.44 11.71 o 3 -4 1 344.06 337.09 9.37 o 4 -4 1 214.71 202.91 9.21 o 5 -4 1 420.08 401.52 14.59 o 6 -4 1 933.28 962.78 26.44 o 7 -4 1 267.67 312.23 42.50 o 8 -4 1 56.79 88.03 15.02 o -11 -3 1 113.28 111.84 23.33 o -10 -3 1 825.87 824.29 25.22 o -9 -3 1 885.15 874.98 37.91 o -8 -3 1 100.24 92.99 10.00 o -7 -3 1 790.97 775.35 16.97 o -6 -3 1 190.14 187.93 9.17 o -5 -3 1 77.52 70.14 4.78 o -4 -3 1 8151.81 8242.35 95.75 o -3 -3 1 3814.08 3795.19 43.66 o -2 -3 1 5.68 7.04 4.17 o -1 -3 1 342.78 361.31 5.89 o 0 -3 1 7.72 1.25 2.92 o 1 -3 1 1515.80 1545.56 16.22 o 2 -3 1 235.10 209.84 5.21 o 3 -3 1 4062.55 4163.74 53.63 o 4 -3 1 109.29 115.54 6.17 o 5 -3 1 332.69 342.00 11.15 o 6 -3 1 82.86 82.91 10.02 o 7 -3 1 121.45 161.30 18.33 o 8 -3 1 252.12 251.74 16.97 o 9 -3 1 16.17 15.11 16.34 o -11 -2 1 54.18 65.33 17.08 o -10 -2 1 436.64 492.75 44.58 o -9 -2 1 235.95 205.42 13.33 o -8 -2 1 2547.26 2442.25 45.84 o -7 -2 1 265.20 230.84 12.08 o -6 -2 1 58.85 64.43 5.57 o -5 -2 1 1867.70 1823.44 25.32 o -4 -2 1 2392.03 2359.43 32.22 o -3 -2 1 2146.94 2160.46 27.69 o -2 -2 1 81.88 90.49 3.20 o -1 -2 1 240.60 258.75 4.39 o 0 -2 1 370.03 373.30 5.57 o 1 -2 1 4233.45 4131.66 38.64 o 2 -2 1 6753.78 6932.83 68.41 o 3 -2 1 281.99 256.65 5.30 o 4 -2 1 1575.49 1479.29 21.11 o 5 -2 1 695.97 679.21 14.35 o 6 -2 1 130.98 142.49 8.41 o 7 -2 1 142.41 130.08 11.98 o 8 -2 1 58.19 30.06 11.48 o 9 -2 1 90.96 93.36 14.35 o -11 -1 1 98.48 77.01 16.47 o -10 -1 1 0.92 -18.86 12.58 o -9 -1 1 1324.70 1322.96 49.58 o -8 -1 1 951.29 887.81 25.32 o -7 -1 1 13.74 12.87 7.81 o -6 -1 1 144.54 151.66 7.94 o -5 -1 1 45.83 70.31 5.83 o -4 -1 1 63.57 58.61 4.39 o -3 -1 1 330.16 335.10 11.67 o -2 -1 1 143.65 170.14 5.00 o -1 -1 1 75.76 71.88 2.08 o 0 -1 1 884.35 892.72 17.50 o 1 -1 1 912.43 898.52 10.94 o 2 -1 1 407.30 397.00 5.80 o 3 -1 1 299.61 252.04 7.50 o 4 -1 1 697.93 676.08 10.20 o 5 -1 1 549.35 583.07 14.59 o 6 -1 1 710.21 743.22 14.41 o 7 -1 1 20.36 34.14 9.37 o 8 -1 1 72.15 57.56 11.74 o 9 -1 1 132.96 131.06 16.67 o 10 -1 1 487.21 486.21 28.63 o -10 0 1 605.27 608.52 35.00 o -9 0 1 142.35 154.93 14.43 o -8 0 1 5.71 21.16 10.83 o -7 0 1 1170.76 1145.92 25.61 o -6 0 1 464.26 445.10 12.37 o -5 0 1 1.60 -0.94 4.60 o -4 0 1 600.35 536.35 9.37 o -3 0 1 794.30 799.61 12.07 o -2 0 1 2848.77 2839.13 34.17 o -1 0 1 6121.70 6039.21 74.27 o 0 0 1 4249.38 3989.16 93.33 o 1 0 1 1087.89 1043.74 11.78 o 2 0 1 6.78 18.47 6.25 o 3 0 1 351.04 368.86 7.08 o 4 0 1 629.64 717.88 10.30 o 5 0 1 5222.88 5261.76 64.81 o 6 0 1 3575.10 3658.17 50.51 o 7 0 1 607.08 592.99 13.99 o 8 0 1 141.36 113.45 22.08 o 9 0 1 522.30 528.98 22.00 o 10 0 1 287.38 274.26 23.46 o -10 1 1 147.47 142.22 19.93 o -9 1 1 227.89 212.00 16.20 o -8 1 1 59.08 49.38 10.41 o -7 1 1 0.67 2.50 8.33 o -6 1 1 1049.77 1065.79 26.67 o -5 1 1 3364.89 3261.24 54.21 o -4 1 1 587.51 505.39 9.71 o -3 1 1 1751.44 1859.87 23.13 o -2 1 1 440.14 453.25 7.00 o -1 1 1 3062.26 3105.93 37.11 o 0 1 1 64.04 79.30 3.33 o 1 1 1 960.51 1019.90 11.39 o 2 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