#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011361.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_2011361_Fobs loop_ _publ_author_name 'Sung, Nack-Do' 'Yun, Ki-Seob' 'Kim, Jin-Gyu' 'Suh, Il-Hwan' _publ_section_title ; \m-Aqua-pentaaqua[\m-3,6-bis(6-methyl-2-pyridyl)pyridazine]chlorodinickel(II) trichloride trihydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e370 _journal_page_last e371 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.119 _cell_angle_beta 103.677 _cell_angle_gamma 96.013 _cell_length_a 11.1807 _cell_length_b 11.6261 _cell_length_c 11.7904 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8417 _[local]_cod_data_source_file qd0003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' akk in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.29 _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 2 0 0 10005.35 9466.51 1008.64 o 3 0 0 4091.04 4272.25 24.95 o 4 0 0 18.24 21.00 4.42 o 5 0 0 841.47 901.52 23.25 o 6 0 0 4.44 12.81 6.55 o 7 0 0 1062.07 1087.96 17.36 o 8 0 0 640.63 583.63 23.16 o 9 0 0 414.18 358.21 19.72 o 10 0 0 2738.54 2800.19 38.38 o 11 0 0 1341.80 1303.90 25.95 o 12 0 0 32.26 38.78 12.71 o -12 1 0 0.12 3.44 12.19 o -11 1 0 948.20 940.07 22.57 o -10 1 0 802.58 796.68 19.73 o -9 1 0 63.15 75.08 10.47 o -8 1 0 623.54 562.53 33.36 o -7 1 0 93.69 70.52 11.66 o -6 1 0 6330.26 6291.96 34.50 o -5 1 0 4304.35 4017.70 50.25 o -4 1 0 1200.78 1087.46 10.65 o -3 1 0 163.37 172.09 5.05 o -2 1 0 10200.73 11345.49 115.15 o -1 1 0 4158.40 3942.44 23.29 o 1 1 0 111.10 79.38 2.56 o 2 1 0 3069.14 3185.81 16.44 o 3 1 0 24.49 34.96 4.55 o 4 1 0 154.19 146.63 5.92 o 5 1 0 10330.87 9708.32 113.29 o 6 1 0 24.28 30.65 7.22 o 7 1 0 372.15 369.78 12.64 o 8 1 0 1267.50 1281.69 24.01 o 9 1 0 368.79 376.72 14.42 o 10 1 0 1169.16 1250.62 31.49 o 11 1 0 642.53 652.73 20.90 o 12 1 0 13.80 23.40 13.00 o -12 2 0 186.83 179.29 15.51 o -11 2 0 263.52 306.84 15.40 o -10 2 0 1.71 18.96 10.12 o -9 2 0 2.16 2.17 14.41 o -8 2 0 910.76 945.47 17.87 o -7 2 0 2876.32 2861.47 42.90 o -6 2 0 5202.13 4848.80 30.53 o -5 2 0 963.16 695.03 11.45 o -4 2 0 78.10 97.43 9.27 o -3 2 0 97.38 113.47 5.02 o -2 2 0 1168.51 1219.02 8.63 o -1 2 0 476.49 423.85 4.99 o 0 2 0 781.21 774.85 6.60 o 1 2 0 2584.88 2494.43 14.12 o 2 2 0 498.45 525.65 7.32 o 3 2 0 273.03 302.13 13.04 o 4 2 0 4471.67 4492.75 52.25 o 5 2 0 14867.42 14681.34 52.50 o 6 2 0 134.42 155.12 9.48 o 7 2 0 1927.08 2003.41 30.05 o 8 2 0 363.45 341.95 13.55 o 9 2 0 563.29 530.97 26.25 o 10 2 0 125.00 138.86 29.07 o 11 2 0 27.17 21.27 11.89 o 12 2 0 105.74 82.38 14.32 o -12 3 0 655.09 651.91 21.19 o -11 3 0 1240.51 1254.63 40.44 o -10 3 0 384.31 397.78 15.71 o -9 3 0 297.42 279.05 13.73 o -8 3 0 1948.58 1850.56 23.97 o -7 3 0 3.19 10.71 7.58 o -6 3 0 1666.00 1677.20 47.00 o -5 3 0 264.25 246.07 8.22 o -4 3 0 1534.89 1519.40 12.99 o -3 3 0 65.33 54.79 4.81 o -2 3 0 2545.88 2470.76 16.09 o -1 3 0 10318.29 10386.59 30.40 o 0 3 0 20638.61 23422.59 525.54 o 1 3 0 9580.74 10105.05 42.12 o 2 3 0 2825.81 3015.45 29.22 o 3 3 0 106.79 77.60 11.12 o 4 3 0 2446.51 2273.93 20.90 o 5 3 0 193.47 157.01 9.51 o 6 3 0 627.25 645.34 21.32 o 7 3 0 0.92 -2.43 13.40 o 8 3 0 524.39 507.24 16.42 o 9 3 0 990.66 942.10 22.16 o 10 3 0 1889.48 1843.67 88.96 o 11 3 0 2.78 -10.43 16.85 o -12 4 0 2346.39 2416.08 55.25 o -11 4 0 1534.88 1545.56 28.05 o -10 4 0 79.90 81.19 16.94 o -9 4 0 1608.43 1607.79 47.41 o -8 4 0 0.85 8.27 9.14 o -7 4 0 1399.48 1406.12 20.56 o -6 4 0 3015.84 2995.70 53.30 o -5 4 0 22.86 23.19 6.39 o -4 4 0 4023.97 3918.02 48.83 o -3 4 0 165.08 161.69 6.15 o -2 4 0 13094.78 13567.12 50.79 o -1 4 0 32375.08 36157.25 749.62 o 0 4 0 2651.72 2809.75 17.25 o 1 4 0 298.63 385.51 7.93 o 2 4 0 350.48 443.93 9.44 o 3 4 0 2358.95 2492.51 64.98 o 4 4 0 34.88 23.98 7.36 o 5 4 0 285.92 266.08 11.40 o 6 4 0 248.07 239.63 25.85 o 7 4 0 39.90 18.82 15.43 o 8 4 0 155.84 151.05 12.70 o 9 4 0 919.81 913.96 22.35 o 10 4 0 431.02 473.46 18.93 o 11 4 0 29.98 49.51 12.57 o -12 5 0 67.43 64.14 13.88 o -11 5 0 9.23 13.96 18.22 o -10 5 0 539.58 588.49 18.00 o -9 5 0 73.69 54.03 11.29 o -8 5 0 5.91 -0.11 12.28 o -7 5 0 7427.38 7477.10 44.68 o -6 5 0 5605.17 5865.13 52.89 o -5 5 0 274.87 254.17 10.03 o -4 5 0 7263.84 7328.42 177.63 o -3 5 0 1139.90 1164.05 17.63 o -2 5 0 9.22 5.54 5.84 o -1 5 0 5173.84 5058.11 28.37 o 0 5 0 30.20 60.43 11.37 o 1 5 0 435.24 404.78 23.40 o 2 5 0 1.30 10.92 6.74 o 3 5 0 1514.45 1632.77 25.99 o 4 5 0 3378.27 3420.84 38.42 o 5 5 0 1395.63 1402.66 21.81 o 6 5 0 1558.36 1625.95 24.55 o 7 5 0 594.38 583.12 17.76 o 8 5 0 7.19 -8.45 12.73 o 9 5 0 354.25 376.59 16.64 o 10 5 0 9.74 7.55 12.59 o -12 6 0 415.46 386.61 40.59 o -11 6 0 39.49 54.78 33.27 o -10 6 0 11.75 10.91 11.03 o -9 6 0 167.80 166.35 12.71 o -8 6 0 1.09 7.04 9.86 o -7 6 0 2612.76 2632.77 28.44 o -6 6 0 1149.96 1051.12 18.29 o -5 6 0 467.40 462.97 24.69 o -4 6 0 2299.44 2242.63 64.17 o -3 6 0 45.80 41.37 8.24 o -2 6 0 1218.36 1332.68 17.29 o -1 6 0 1820.50 2015.33 20.99 o 0 6 0 7.90 0.17 9.76 o 1 6 0 6513.96 6394.53 37.91 o 2 6 0 2.53 0.08 13.32 o 3 6 0 4241.42 4330.08 34.69 o 4 6 0 6542.31 6496.45 43.82 o 5 6 0 217.72 208.58 13.09 o 6 6 0 1189.00 1213.14 23.13 o 7 6 0 0.18 -10.65 10.65 o 8 6 0 13.88 21.58 11.20 o 9 6 0 312.08 303.65 17.08 o -12 7 0 1306.22 1362.17 32.13 o -11 7 0 63.27 72.84 13.48 o -10 7 0 322.52 344.14 16.20 o -9 7 0 1720.76 1745.38 27.99 o -8 7 0 191.70 204.83 18.02 o -7 7 0 32.81 32.74 10.62 o -6 7 0 124.29 115.33 10.80 o -5 7 0 3.93 -1.15 9.24 o -4 7 0 164.68 153.91 10.74 o -3 7 0 1567.01 1514.29 42.77 o -2 7 0 9732.04 9443.87 47.06 o -1 7 0 1715.40 1664.38 33.89 o 0 7 0 4492.92 4913.41 36.28 o 1 7 0 2315.64 2386.04 26.62 o 2 7 0 358.68 379.13 15.56 o 3 7 0 48.21 99.83 24.71 o 4 7 0 135.66 125.96 12.24 o 5 7 0 179.04 166.80 13.29 o 6 7 0 677.00 645.94 30.56 o 7 7 0 60.92 65.49 15.67 o 8 7 0 495.30 495.89 21.29 o 9 7 0 641.16 629.45 22.43 o -11 8 0 4.78 -5.89 12.11 o -10 8 0 41.02 19.14 12.60 o -9 8 0 220.81 224.91 14.63 o -8 8 0 690.61 724.35 19.26 o -7 8 0 1753.78 1767.08 86.59 o -6 8 0 116.35 112.89 11.55 o -5 8 0 97.28 92.50 11.26 o -4 8 0 106.59 102.71 11.31 o -3 8 0 1065.54 1200.01 20.38 o -2 8 0 553.20 563.30 15.54 o -1 8 0 503.78 542.25 16.01 o 0 8 0 539.05 535.27 16.23 o 1 8 0 9.63 21.04 23.07 o 2 8 0 756.32 806.66 18.97 o 3 8 0 301.64 296.52 14.79 o 4 8 0 2450.85 2403.17 44.85 o 5 8 0 78.70 75.43 12.67 o 6 8 0 359.76 376.91 17.38 o 7 8 0 6.08 1.08 12.72 o 8 8 0 37.82 45.92 13.95 o -10 9 0 6.79 27.77 11.66 o -9 9 0 35.95 73.70 12.38 o -8 9 0 745.07 736.71 20.81 o -7 9 0 1251.09 1328.25 45.41 o -6 9 0 66.89 82.78 14.08 o -5 9 0 1017.42 1120.20 57.02 o -4 9 0 503.34 513.80 21.44 o -3 9 0 183.18 202.32 13.27 o -2 9 0 14.76 30.65 10.58 o -1 9 0 957.57 938.51 20.60 o 0 9 0 107.32 93.48 12.46 o 1 9 0 10.77 -11.54 11.74 o 2 9 0 645.43 671.40 19.06 o 3 9 0 994.50 1046.15 23.18 o 4 9 0 29.33 27.78 12.45 o 5 9 0 1367.12 1330.72 27.73 o 6 9 0 74.86 96.73 13.83 o 7 9 0 93.16 87.19 15.09 o -10 10 0 384.53 421.74 24.21 o -9 10 0 32.06 41.06 12.95 o -8 10 0 1401.94 1420.03 28.13 o -7 10 0 156.23 130.81 14.01 o -6 10 0 1148.90 1163.40 38.41 o -5 10 0 29.49 20.17 11.58 o -4 10 0 27.98 38.21 15.13 o -3 10 0 3009.69 2987.57 35.74 o -2 10 0 1427.01 1403.11 25.31 o -1 10 0 429.71 392.35 16.63 o 0 10 0 2743.27 2759.80 35.24 o 1 10 0 41.49 44.94 17.57 o 2 10 0 568.04 589.21 21.23 o 3 10 0 24.08 24.30 12.41 o 4 10 0 18.90 32.36 12.52 o 5 10 0 5.84 15.90 12.38 o -8 11 0 8.90 -13.09 13.09 o -7 11 0 251.02 267.59 16.34 o -6 11 0 346.88 341.20 18.58 o -5 11 0 112.83 105.45 14.23 o -4 11 0 191.69 177.87 25.08 o -3 11 0 1194.98 1221.00 45.30 o -2 11 0 317.41 262.80 16.95 o -1 11 0 680.37 649.92 21.09 o 0 11 0 639.87 718.53 21.79 o 1 11 0 9.48 17.72 22.21 o 2 11 0 29.65 41.57 13.45 o 3 11 0 238.45 239.93 17.62 o 4 11 0 28.65 36.28 14.34 o -6 12 0 458.71 444.76 19.50 o -5 12 0 47.16 48.91 14.25 o -4 12 0 0.75 -13.38 13.38 o -3 12 0 293.14 271.74 16.63 o -2 12 0 37.69 54.56 16.99 o -1 12 0 12.43 43.65 16.08 o 0 12 0 2.17 8.86 13.50 o 1 12 0 88.38 107.18 16.02 o 1 -13 1 813.48 857.63 35.00 o 2 -13 1 559.91 483.51 29.80 o 3 -13 1 70.63 55.48 20.19 o 4 -13 1 21.73 22.58 20.61 o -2 -12 1 6.01 -21.22 21.22 o -1 -12 1 84.65 50.56 21.39 o 0 -12 1 0.25 -6.39 19.10 o 1 -12 1 178.25 159.92 21.66 o 2 -12 1 15.38 -10.17 17.63 o 3 -12 1 151.86 117.41 21.14 o 4 -12 1 587.57 580.55 28.68 o 5 -12 1 268.51 319.95 23.75 o 6 -12 1 301.88 262.81 24.66 o 7 -12 1 1778.85 1721.21 47.27 o -4 -11 1 1207.45 1133.32 38.34 o -3 -11 1 210.94 236.67 22.14 o -2 -11 1 0.12 17.97 16.56 o -1 -11 1 10.74 39.63 16.56 o 0 -11 1 0.04 7.24 17.49 o 1 -11 1 2423.85 2322.70 47.78 o 2 -11 1 1391.29 1484.73 38.53 o 3 -11 1 993.49 969.91 32.12 o 4 -11 1 1434.28 1404.25 38.00 o 5 -11 1 57.81 70.53 17.75 o 6 -11 1 2858.08 2856.23 53.56 o 7 -11 1 269.80 272.06 22.97 o 8 -11 1 34.17 35.49 18.80 o 9 -11 1 135.34 119.70 20.51 o -6 -10 1 29.18 58.51 18.07 o -5 -10 1 40.15 59.90 19.12 o -4 -10 1 62.46 46.22 18.88 o -3 -10 1 6.64 34.46 15.95 o -2 -10 1 1753.79 1745.50 41.31 o -1 -10 1 513.42 511.41 25.29 o 0 -10 1 574.77 571.01 26.93 o 1 -10 1 5414.59 5326.95 64.87 o 2 -10 1 1539.22 1535.83 35.73 o 3 -10 1 404.26 370.90 21.58 o 4 -10 1 1091.36 1069.76 31.39 o 5 -10 1 99.63 123.33 17.83 o 6 -10 1 146.76 146.36 19.02 o 7 -10 1 3.63 5.19 15.24 o 8 -10 1 425.53 419.24 26.12 o 9 -10 1 239.13 255.20 23.07 o 10 -10 1 18.49 26.00 18.44 o -7 -9 1 66.08 75.85 19.80 o -6 -9 1 101.95 94.60 19.46 o -5 -9 1 339.74 356.78 24.32 o -4 -9 1 921.81 927.38 32.95 o -3 -9 1 0.63 4.78 14.85 o -2 -9 1 205.86 221.38 20.75 o -1 -9 1 108.99 113.09 18.51 o 0 -9 1 527.36 516.09 23.39 o 1 -9 1 291.15 337.69 19.93 o 2 -9 1 263.96 264.08 19.95 o 3 -9 1 456.44 440.80 21.73 o 4 -9 1 234.96 250.01 18.75 o 5 -9 1 8.83 21.73 13.95 o 6 -9 1 1915.98 1875.17 39.66 o 7 -9 1 151.48 112.85 19.49 o 8 -9 1 326.40 316.03 21.93 o 9 -9 1 385.30 420.90 25.14 o 10 -9 1 420.76 439.83 27.07 o -8 -8 1 147.12 188.13 22.17 o -7 -8 1 439.80 434.61 26.51 o -6 -8 1 110.37 87.04 19.15 o -5 -8 1 3967.85 3854.80 56.65 o -4 -8 1 2122.41 2099.94 41.92 o -3 -8 1 1400.93 1389.50 32.97 o -2 -8 1 1041.50 1099.61 28.88 o -1 -8 1 73.84 49.17 14.97 o 0 -8 1 1348.15 1353.03 30.58 o 1 -8 1 535.61 574.26 22.07 o 2 -8 1 263.17 257.40 17.24 o 3 -8 1 2582.11 2664.24 39.10 o 4 -8 1 6.84 18.75 13.15 o 5 -8 1 2157.20 2110.52 37.58 o 6 -8 1 4432.65 4545.51 54.22 o 7 -8 1 25.92 15.90 14.56 o 8 -8 1 217.21 201.28 19.51 o 9 -8 1 0.62 -16.10 16.10 o 10 -8 1 106.97 123.58 18.73 o 11 -8 1 95.72 97.68 20.66 o -9 -7 1 224.73 216.06 22.95 o -8 -7 1 301.40 294.13 23.68 o -7 -7 1 1091.02 1105.56 33.90 o -6 -7 1 299.54 268.23 20.88 o -5 -7 1 213.01 208.45 18.58 o -4 -7 1 16.18 10.24 14.49 o -3 -7 1 91.27 81.87 14.56 o -2 -7 1 1261.57 1372.94 29.53 o -1 -7 1 1729.39 1701.18 31.58 o 0 -7 1 11497.63 11866.02 75.31 o 1 -7 1 6622.06 6830.34 55.70 o 2 -7 1 2240.74 2194.61 33.10 o 3 -7 1 756.83 739.61 21.19 o 4 -7 1 10.03 7.90 12.05 o 5 -7 1 1223.28 1106.12 26.24 o 6 -7 1 4.61 32.07 12.97 o 7 -7 1 10.18 21.41 13.90 o 8 -7 1 5.52 11.24 14.93 o 9 -7 1 82.17 80.12 17.36 o 10 -7 1 25.87 9.93 17.71 o 11 -7 1 407.44 446.17 25.68 o -10 -6 1 519.24 538.40 30.51 o -9 -6 1 620.98 557.77 27.75 o -8 -6 1 110.61 123.46 17.12 o -7 -6 1 137.96 140.31 18.17 o -6 -6 1 1012.49 987.06 29.53 o -5 -6 1 1265.83 1201.75 29.83 o -4 -6 1 112.68 114.31 16.02 o -3 -6 1 1207.04 1262.14 27.46 o -2 -6 1 253.75 272.69 15.61 o -1 -6 1 2072.06 2136.64 30.78 o 0 -6 1 12787.42 13107.30 71.41 o 1 -6 1 2732.83 2639.00 31.83 o 2 -6 1 591.65 637.40 17.93 o 3 -6 1 79.71 72.75 10.78 o 4 -6 1 16.00 8.34 11.00 o 5 -6 1 61.47 45.44 12.73 o 6 -6 1 1849.87 1795.91 32.22 o 7 -6 1 741.72 661.15 23.54 o 8 -6 1 517.37 460.31 21.71 o 9 -6 1 162.87 138.94 18.46 o 10 -6 1 1318.66 1345.43 36.53 o 11 -6 1 530.87 527.75 27.95 o 12 -6 1 12.63 24.95 17.27 o -10 -5 1 60.75 43.05 18.07 o -9 -5 1 165.54 200.60 19.80 o -8 -5 1 18.24 6.12 14.73 o -7 -5 1 1.46 26.10 13.63 o -6 -5 1 3366.18 3288.84 46.78 o -5 -5 1 3128.65 3256.96 42.68 o -4 -5 1 459.83 445.22 18.15 o -3 -5 1 784.97 670.81 19.10 o -2 -5 1 1158.59 1262.50 22.90 o -1 -5 1 16.37 19.36 8.90 o 0 -5 1 4207.60 4877.71 39.75 o 1 -5 1 37.49 46.39 7.17 o 2 -5 1 889.98 907.21 15.66 o 3 -5 1 1186.77 1083.37 20.19 o 4 -5 1 3270.98 2989.59 33.39 o 5 -5 1 15098.69 14829.63 76.80 o 6 -5 1 3484.29 3240.69 39.90 o 7 -5 1 4031.45 4084.76 47.80 o 8 -5 1 446.23 465.85 20.90 o 9 -5 1 458.87 454.21 22.32 o 10 -5 1 777.32 773.88 28.53 o 11 -5 1 167.40 148.92 20.44 o 12 -5 1 178.04 180.67 21.02 o -11 -4 1 334.22 326.22 26.58 o -10 -4 1 98.82 89.60 18.56 o -9 -4 1 59.98 77.60 16.05 o -8 -4 1 1417.19 1514.90 34.88 o -7 -4 1 360.78 333.54 19.56 o -6 -4 1 9227.38 8870.77 68.78 o -5 -4 1 135.29 172.09 14.02 o -4 -4 1 84.43 94.26 10.85 o -3 -4 1 396.19 360.05 13.97 o -2 -4 1 1.70 -4.29 7.63 o -1 -4 1 2344.43 2564.40 22.85 o 0 -4 1 1853.06 2073.40 20.44 o 1 -4 1 6724.85 6735.81 39.10 o 2 -4 1 6542.31 6737.88 39.95 o 3 -4 1 2223.79 2381.75 22.19 o 4 -4 1 2653.53 2588.69 29.00 o 5 -4 1 2790.38 2716.24 32.12 o 6 -4 1 336.48 272.01 15.00 o 7 -4 1 1.88 15.93 11.34 o 8 -4 1 10.59 28.24 12.49 o 9 -4 1 1.35 20.95 14.12 o 10 -4 1 106.63 64.75 16.58 o 11 -4 1 497.44 507.31 25.58 o 12 -4 1 298.91 299.86 24.32 o -11 -3 1 2225.58 2244.15 49.66 o -10 -3 1 2.70 14.19 15.88 o -9 -3 1 681.19 670.91 26.53 o -8 -3 1 2650.93 2676.78 42.80 o -7 -3 1 532.20 562.04 21.29 o -6 -3 1 66.13 75.21 12.34 o -5 -3 1 26.07 28.05 10.05 o -4 -3 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