#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:04:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180820 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/51/2015186.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_2015186_Fobs loop_ _publ_author_name 'Davies, Graham M.' 'Adams, Harry' 'Ward, Michael D.' _publ_section_title ; Dichlorotetrakis[3-(4-pyridyl)-1H-pyrazole]cobalt(II) acetonitrile tetrasolvate: an infinite hydrogen-bonded network, in an instant ; _journal_coeditor_code SF1015 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m485 _journal_page_last m487 _journal_volume 61 _journal_year 2005 _space_group_IT_number 79 _symmetry_space_group_name_Hall 'I 4' _symmetry_space_group_name_H-M 'I 4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 15.6494 _cell_length_b 15.6494 _cell_length_c 8.6530 _exptl_crystal_F_000 906.00 _reflns_d_resolution_high 0.7692 _cod_data_source_file sf1015Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' imw285m in I4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.14 _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' '-y, x, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+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 1 1 0 16252.58 17603.71 135.80 o 0 2 0 632.42 754.91 7.81 o 2 2 0 11411.49 12818.23 85.08 o -1 3 0 161.98 186.07 7.30 o 1 3 0 9464.42 10025.32 69.07 o 3 3 0 12804.61 14269.55 85.38 o -2 4 0 14277.96 15717.12 100.88 o 0 4 0 383.23 364.81 8.95 o 2 4 0 3201.16 3181.20 40.66 o 4 4 0 19091.74 19155.49 121.98 o -3 5 0 2212.72 2322.04 24.09 o -1 5 0 14355.49 14926.60 96.62 o 1 5 0 32556.90 34495.61 208.35 o 3 5 0 13283.82 13855.68 89.82 o 5 5 0 11978.77 12767.36 89.36 o -4 6 0 22335.21 24315.66 155.99 o -2 6 0 13120.49 13168.17 89.11 o 0 6 0 895.80 967.48 14.98 o 2 6 0 192.17 160.69 8.25 o 4 6 0 18844.50 20136.85 128.50 o 6 6 0 3397.53 3166.82 33.25 o -5 7 0 176.32 226.40 10.12 o -3 7 0 9745.27 9989.70 73.13 o -1 7 0 14305.30 14555.53 97.50 o 1 7 0 9214.68 9085.28 65.16 o 3 7 0 2383.21 2055.50 23.24 o 5 7 0 6462.00 6562.31 50.88 o 7 7 0 1480.76 1494.26 22.66 o -6 8 0 2372.73 2070.11 27.05 o -4 8 0 8173.47 8090.93 64.05 o -2 8 0 11133.02 12087.99 85.65 o 0 8 0 1215.39 980.27 14.69 o 2 8 0 8109.89 8049.94 58.59 o 4 8 0 713.12 633.34 14.32 o 6 8 0 3786.89 3671.59 37.89 o 8 8 0 7181.52 7244.55 76.77 o -7 9 0 3965.47 3953.69 50.82 o -5 9 0 3574.49 3623.86 38.03 o -3 9 0 11812.21 12555.62 90.84 o -1 9 0 296.71 198.56 13.83 o 1 9 0 3113.25 3134.06 29.74 o 3 9 0 8016.91 7844.95 64.78 o 5 9 0 6458.18 6226.88 56.32 o 7 9 0 3183.50 2963.37 44.61 o 9 9 0 5755.61 5356.14 70.59 o -8 10 0 5000.31 5003.81 61.81 o -6 10 0 3856.65 3680.28 44.11 o -4 10 0 3626.70 3584.78 37.84 o -2 10 0 732.45 712.43 15.08 o 0 10 0 6326.43 6099.99 50.43 o 2 10 0 12099.47 11947.65 92.73 o 4 10 0 5838.67 5650.44 57.65 o 6 10 0 454.26 457.96 14.84 o 8 10 0 116.24 110.37 13.13 o 10 10 0 963.05 983.84 27.77 o -9 11 0 142.87 163.13 14.92 o -7 11 0 3521.59 3486.40 48.83 o -5 11 0 3470.18 3214.56 40.59 o -3 11 0 885.23 798.78 16.93 o -1 11 0 7292.34 7351.28 65.65 o 1 11 0 1566.56 1580.79 23.65 o 3 11 0 2579.96 2498.60 39.98 o 5 11 0 2231.74 2202.37 32.33 o 7 11 0 2150.76 2067.16 35.38 o 9 11 0 961.22 898.21 27.54 o 11 11 0 3128.13 2853.53 49.29 o -10 12 0 1481.71 1361.72 33.41 o -8 12 0 5134.77 4898.09 62.81 o -6 12 0 542.85 559.50 22.46 o -4 12 0 613.17 566.27 16.01 o -2 12 0 513.60 524.19 15.45 o 0 12 0 6471.78 6223.19 58.99 o 2 12 0 4517.53 4383.89 58.47 o 4 12 0 4496.24 4296.31 58.25 o 6 12 0 3545.39 3447.72 70.25 o 8 12 0 364.48 375.52 22.81 o 10 12 0 2857.37 2541.57 50.17 o 12 12 0 1094.62 1106.47 44.15 o -11 13 0 536.17 587.87 28.23 o -9 13 0 2498.12 2441.63 44.03 o -7 13 0 2588.22 2560.28 42.23 o -5 13 0 1379.69 1376.00 29.13 o -3 13 0 3399.22 3234.50 45.14 o -1 13 0 987.10 960.58 23.10 o 1 13 0 3501.76 3401.08 51.55 o 3 13 0 5695.20 5680.23 71.47 o 5 13 0 307.51 303.65 18.05 o 7 13 0 3705.47 3473.73 74.38 o 9 13 0 1506.35 1510.69 39.53 o 11 13 0 2849.16 2671.72 53.69 o 13 13 0 502.48 555.30 34.41 o -12 14 0 379.24 453.29 32.30 o -10 14 0 3500.73 3412.09 61.09 o -8 14 0 488.86 465.59 50.02 o -6 14 0 3099.25 3066.07 61.79 o -4 14 0 2525.13 2414.11 44.84 o -2 14 0 3328.62 3382.63 47.17 o 0 14 0 1446.16 1526.07 34.20 o 2 14 0 1451.21 1387.73 35.84 o 4 14 0 25.88 28.11 11.09 o 6 14 0 4596.50 4447.21 63.63 o 8 14 0 3492.58 3165.95 59.14 o 10 14 0 1495.19 1460.62 40.77 o 12 14 0 288.36 289.60 32.33 o 14 14 0 484.49 558.15 45.48 o -13 15 0 233.03 239.95 34.32 o -11 15 0 1282.18 1186.28 50.98 o -9 15 0 628.63 642.16 50.46 o -7 15 0 2360.60 2427.02 53.68 o -5 15 0 2464.46 2272.24 49.84 o -3 15 0 2431.28 2381.27 44.96 o -1 15 0 1345.86 1337.04 33.48 o 1 15 0 3255.93 3129.51 68.75 o 3 15 0 859.52 820.69 27.08 o 5 15 0 3043.99 2957.39 51.06 o 7 15 0 3289.35 3192.53 54.09 o 9 15 0 787.68 766.82 32.49 o 11 15 0 532.58 487.72 36.56 o 13 15 0 995.04 1097.74 67.51 o -10 16 0 1471.77 1327.03 54.27 o -8 16 0 388.68 406.60 41.40 o -6 16 0 1544.57 1556.10 43.08 o -4 16 0 670.39 650.79 28.26 o -2 16 0 2032.01 1934.99 48.61 o 0 16 0 2153.56 2216.38 44.71 o 2 16 0 557.76 596.82 25.24 o 4 16 0 393.31 364.54 27.01 o 6 16 0 2291.48 2247.13 45.41 o 8 16 0 1241.49 1145.79 38.70 o 10 16 0 487.82 466.08 39.32 o 12 16 0 1311.01 1310.76 72.11 o -9 17 0 395.10 467.46 39.34 o -7 17 0 470.96 495.46 43.40 o -5 17 0 217.04 231.90 21.98 o -3 17 0 1807.82 1861.33 111.13 o -1 17 0 1342.70 1388.77 42.08 o 1 17 0 2127.15 2155.87 45.17 o 3 17 0 3340.44 3137.50 55.26 o 5 17 0 937.19 869.40 33.66 o 7 17 0 588.51 642.65 35.39 o 9 17 0 259.62 234.29 26.47 o 11 17 0 594.41 757.70 90.08 o -8 18 0 333.68 401.96 35.44 o -6 18 0 588.09 621.89 45.69 o -4 18 0 1597.40 1636.28 54.25 o -2 18 0 1710.71 1566.54 46.62 o 0 18 0 789.61 809.17 34.91 o 2 18 0 1820.25 1785.64 42.34 o 4 18 0 1915.12 2054.33 56.16 o 6 18 0 292.97 329.83 30.11 o 8 18 0 608.37 634.80 38.02 o -7 19 0 457.89 423.27 37.20 o -5 19 0 1332.41 1395.87 53.00 o -3 19 0 433.37 440.78 47.49 o -1 19 0 783.42 862.03 37.85 o 1 19 0 654.14 728.52 48.81 o 3 19 0 940.08 922.86 45.73 o 5 19 0 926.52 979.63 43.62 o -2 20 0 335.78 290.06 64.88 o 0 20 0 350.16 341.46 45.67 o 2 20 0 918.47 841.51 80.46 o 0 1 1 3538.70 3685.87 18.99 o -1 2 1 12766.19 13715.46 62.61 o 1 2 1 248.32 264.65 4.97 o -2 3 1 49724.39 52955.22 228.36 o 0 3 1 140.89 154.59 3.85 o 2 3 1 12111.62 12565.55 67.30 o -3 4 1 250.25 245.89 8.71 o -1 4 1 1058.58 1305.18 17.10 o 1 4 1 1167.19 1287.81 9.50 o 3 4 1 1125.24 1145.93 10.71 o -4 5 1 8124.16 8942.45 49.03 o -2 5 1 2361.44 2258.37 16.55 o 0 5 1 517.73 534.93 6.77 o 2 5 1 2146.03 2186.20 15.82 o 4 5 1 795.79 719.31 9.02 o -5 6 1 887.18 836.21 11.20 o -3 6 1 7260.87 7913.23 43.38 o -1 6 1 3508.19 3586.09 25.45 o 1 6 1 1301.27 1509.36 14.06 o 3 6 1 393.88 411.98 6.61 o 5 6 1 1244.65 1156.10 15.34 o -6 7 1 3641.94 3804.19 28.54 o -4 7 1 168.69 159.00 6.24 o -2 7 1 1940.06 2167.85 17.04 o 0 7 1 161.29 164.16 5.26 o 2 7 1 2400.19 2351.43 16.93 o 4 7 1 6044.06 6232.85 39.17 o 6 7 1 3152.96 3256.72 30.17 o -7 8 1 411.16 406.83 11.32 o -5 8 1 210.83 208.05 7.91 o -3 8 1 21.26 8.23 3.64 o -1 8 1 5880.48 6244.43 35.32 o 1 8 1 2559.25 2704.31 18.49 o 3 8 1 414.15 414.91 6.96 o 5 8 1 1486.67 1755.57 17.70 o 7 8 1 1257.15 1367.65 17.45 o -8 9 1 70.93 58.84 7.46 o -6 9 1 2158.13 2113.42 21.04 o -4 9 1 149.75 137.83 7.35 o -2 9 1 618.20 701.96 10.12 o 0 9 1 1741.28 1800.47 15.27 o 2 9 1 505.24 507.61 8.02 o 4 9 1 915.41 878.14 11.85 o 6 9 1 514.95 549.44 13.66 o 8 9 1 670.92 711.72 14.67 o -9 10 1 15.58 20.55 7.72 o -7 10 1 188.91 226.51 9.90 o -5 10 1 886.56 953.01 14.07 o -3 10 1 1999.33 1994.34 19.17 o -1 10 1 512.87 458.65 8.53 o 1 10 1 1723.08 1703.05 15.75 o 3 10 1 791.21 781.80 12.82 o 5 10 1 555.15 552.78 11.04 o 7 10 1 124.30 134.95 8.23 o 9 10 1 420.36 476.43 15.15 o -10 11 1 1612.60 1482.52 24.73 o -8 11 1 141.30 170.62 10.27 o -6 11 1 508.01 497.69 12.17 o -4 11 1 2098.24 2177.84 21.40 o -2 11 1 646.84 668.38 12.35 o 0 11 1 1147.19 1130.05 15.22 o 2 11 1 1719.28 1766.02 20.28 o 4 11 1 1828.20 1771.99 20.40 o 6 11 1 202.46 197.90 9.84 o 8 11 1 1890.15 1787.96 25.59 o 10 11 1 456.43 495.85 17.06 o -11 12 1 100.81 92.16 11.06 o -9 12 1 1986.08 1839.44 26.42 o -7 12 1 137.49 127.67 10.05 o -5 12 1 2073.13 2104.75 23.16 o -3 12 1 222.78 230.38 14.17 o -1 12 1 282.44 318.55 9.88 o 1 12 1 2161.80 2293.65 24.45 o 3 12 1 2947.40 2929.04 29.97 o 5 12 1 94.13 81.43 7.39 o 7 12 1 1241.63 1196.82 18.60 o 9 12 1 168.44 160.17 12.46 o 11 12 1 80.06 58.25 10.80 o -12 13 1 6.09 9.27 12.11 o -10 13 1 284.50 290.84 16.71 o -8 13 1 1912.47 1770.14 26.88 o -6 13 1 283.47 314.21 13.47 o -4 13 1 29.56 32.36 6.97 o -2 13 1 707.30 712.28 13.99 o 0 13 1 123.99 112.59 8.47 o 2 13 1 1851.39 1836.37 23.76 o 4 13 1 146.62 139.22 8.74 o 6 13 1 430.50 432.89 14.36 o 8 13 1 1022.88 987.53 24.40 o 10 13 1 52.53 37.29 10.27 o 12 13 1 92.52 62.82 11.67 o -13 14 1 37.83 23.43 15.13 o -11 14 1 95.50 71.79 12.59 o -9 14 1 1171.97 1170.25 25.29 o -7 14 1 582.19 531.72 22.75 o -5 14 1 374.91 379.55 27.07 o -3 14 1 73.39 66.34 8.03 o -1 14 1 1078.44 1067.19 19.08 o 1 14 1 726.77 667.97 16.99 o 3 14 1 265.68 283.83 12.90 o 5 14 1 1871.75 1805.21 27.50 o 7 14 1 305.15 299.17 15.94 o 9 14 1 693.12 615.82 21.07 o 11 14 1 2.04 11.60 11.31 o 13 14 1 91.61 76.95 14.65 o -12 15 1 37.53 53.60 14.08 o -10 15 1 871.15 851.27 24.08 o -8 15 1 12.19 10.84 11.22 o -6 15 1 22.98 23.70 10.86 o -4 15 1 201.66 239.79 17.88 o -2 15 1 1450.04 1434.79 24.57 o 0 15 1 2024.59 1917.13 28.23 o 2 15 1 231.00 238.44 12.84 o 4 15 1 179.63 175.74 13.43 o 6 15 1 358.12 363.16 18.41 o 8 15 1 10.77 3.10 9.36 o 10 15 1 812.33 865.41 25.13 o 12 15 1 82.80 78.02 13.98 o -11 16 1 534.18 642.98 28.67 o -9 16 1 20.53 34.86 13.54 o -7 16 1 23.48 34.12 11.79 o -5 16 1 542.34 523.90 18.93 o -3 16 1 716.80 713.31 23.00 o -1 16 1 1226.31 1226.58 25.31 o 1 16 1 961.93 976.16 21.51 o 3 16 1 454.98 463.89 18.45 o 5 16 1 137.91 134.82 13.06 o 7 16 1 62.02 56.74 11.69 o 9 16 1 442.37 480.20 21.87 o 11 16 1 265.21 227.44 20.71 o -10 17 1 0.63 23.73 16.00 o -8 17 1 55.72 59.63 13.98 o -6 17 1 47.84 26.56 12.69 o -4 17 1 979.55 1000.35 27.05 o -2 17 1 41.37 50.23 11.85 o 0 17 1 587.74 606.81 20.34 o 2 17 1 23.11 26.51 11.45 o 4 17 1 215.70 213.54 18.44 o 6 17 1 96.04 108.51 13.42 o 8 17 1 186.39 149.59 16.54 o 10 17 1 74.05 97.54 21.75 o -9 18 1 5.69 0.12 18.37 o -7 18 1 144.59 131.60 17.15 o -5 18 1 11.28 10.12 12.56 o -3 18 1 66.39 60.87 14.19 o -1 18 1 98.87 92.40 19.48 o 1 18 1 12.55 11.69 12.34 o 3 18 1 427.18 419.66 19.62 o 5 18 1 448.45 460.66 28.71 o 7 18 1 92.92 82.38 13.98 o 9 18 1 10.96 42.28 46.50 o -6 19 1 162.73 238.18 22.49 o -4 19 1 28.03 37.13 15.21 o -2 19 1 3.28 -6.76 14.63 o 0 19 1 174.48 188.39 19.43 o 2 19 1 210.38 201.16 18.43 o 4 19 1 361.95 306.42 18.80 o 6 19 1 464.39 509.25 58.22 o -3 20 1 34.33 49.01 23.52 o -1 20 1 130.29 107.39 19.88 o 1 20 1 175.41 176.69 28.38 o 3 20 1 179.49 190.57 25.04 o 0 0 2 98056.70 108205.05 1016.05 o 1 1 2 2946.30 2939.17 17.54 o 0 2 2 3634.62 4132.34 21.57 o 2 2 2 8471.53 8461.37 41.85 o -1 3 2 15394.95 16319.85 70.62 o 1 3 2 437.42 465.29 5.78 o 3 3 2 8649.13 9049.96 50.82 o -2 4 2 6473.03 6475.85 33.68 o 0 4 2 1261.91 1273.44 10.58 o 2 4 2 1797.15 1775.30 16.54 o 4 4 2 1324.94 1381.95 12.31 o -3 5 2 912.76 965.15 10.85 o -1 5 2 290.94 310.37 8.79 o 1 5 2 43.65 46.16 3.24 o 3 5 2 734.49 688.90 7.89 o 5 5 2 554.34 625.27 9.55 o -4 6 2 2833.72 3126.24 26.81 o -2 6 2 515.11 526.18 7.96 o 0 6 2 1886.41 2065.73 16.15 o 2 6 2 4351.68 5008.34 30.62 o 4 6 2 1416.91 1491.66 13.96 o 6 6 2 868.81 822.22 11.42 o -5 7 2 514.09 509.10 9.50 o -3 7 2 124.24 124.50 5.54 o -1 7 2 1309.12 1397.52 12.75 o 1 7 2 463.90 456.09 7.56 o 3 7 2 901.89 913.93 11.29 o 5 7 2 1028.06 1124.14 14.31 o 7 7 2 404.05 430.24 10.65 o -6 8 2 199.96 189.96 13.27 o -4 8 2 1450.34 1480.63 14.90 o -2 8 2 2610.09 2765.12 21.15 o 0 8 2 1272.43 1379.81 13.02 o 2 8 2 183.31 176.58 7.51 o 4 8 2 233.68 285.14 7.23 o 6 8 2 425.14 422.31 16.09 o 8 8 2 9.15 8.79 5.27 o -7 9 2 202.90 234.35 12.96 o -5 9 2 42.67 40.47 5.69 o -3 9 2 763.67 845.46 11.29 o -1 9 2 1550.79 1697.72 16.38 o 1 9 2 635.10 617.14 9.80 o 3 9 2 524.42 553.31 9.94 o 5 9 2 170.07 161.19 8.58 o 7 9 2 540.86 520.72 13.76 o 9 9 2 492.50 508.26 14.23 o -8 10 2 831.20 811.13 16.31 o -6 10 2 734.95 691.14 13.62 o -4 10 2 329.41 354.42 9.99 o -2 10 2 125.52 160.81 6.80 o 0 10 2 107.39 111.19 7.33 o 2 10 2 1912.80 2160.18 20.78 o 4 10 2 497.60 486.54 10.64 o 6 10 2 700.49 764.85 15.48 o 8 10 2 479.30 526.83 15.42 o 10 10 2 145.74 143.17 11.20 o -9 11 2 523.01 527.60 17.69 o -7 11 2 1081.17 1036.51 17.78 o -5 11 2 257.96 266.34 9.96 o -3 11 2 1130.71 1079.20 15.92 o -1 11 2 554.92 593.01 12.65 o 1 11 2 85.95 89.22 9.41 o 3 11 2 23.77 35.38 5.53 o 5 11 2 1633.90 1526.89 21.07 o 7 11 2 355.99 355.96 12.75 o 9 11 2 441.51 423.10 16.19 o 11 11 2 172.65 153.82 13.14 o -10 12 2 98.90 88.31 11.40 o -8 12 2 759.50 728.52 19.69 o -6 12 2 288.04 294.63 11.53 o -4 12 2 421.23 454.05 12.16 o -2 12 2 1028.17 928.15 14.28 o 0 12 2 645.62 620.76 13.21 o 2 12 2 126.38 117.65 7.61 o 4 12 2 465.50 477.81 13.09 o 6 12 2 604.93 609.57 15.73 o 8 12 2 284.29 259.63 13.47 o 10 12 2 324.44 345.86 16.59 o 12 12 2 262.08 290.92 16.95 o -11 13 2 18.00 6.52 10.25 o -9 13 2 57.16 59.50 10.51 o -7 13 2 8.40 2.27 7.93 o -5 13 2 94.60 89.12 8.59 o -3 13 2 1244.27 1127.38 18.46 o -1 13 2 285.41 287.75 10.80 o 1 13 2 246.69 258.63 14.74 o 3 13 2 476.77 454.83 14.18 o 5 13 2 186.71 184.61 11.04 o 7 13 2 201.86 193.91 11.43 o 9 13 2 312.33 317.63 16.27 o 11 13 2 110.08 99.86 12.22 o 13 13 2 102.62 114.20 14.83 o -12 14 2 119.71 106.30 14.38 o -10 14 2 110.16 91.13 12.86 o -8 14 2 462.18 442.60 18.79 o -6 14 2 426.41 472.83 17.49 o -4 14 2 76.95 83.01 9.03 o -2 14 2 85.45 88.98 8.66 o 0 14 2 248.08 253.22 14.63 o 2 14 2 63.20 68.78 9.11 o 4 14 2 787.16 781.50 18.33 o 6 14 2 182.50 190.58 11.75 o 8 14 2 520.19 530.32 19.48 o 10 14 2 18.80 34.33 11.88 o 12 14 2 237.14 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