#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/09/2210916.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_2210916_Fobs loop_ _publ_author_name 'Ivanikov\'a, Radoslava' 'Svoboda, Ingrid' 'Ma\N,N')(nitrato-\k^2^O,O')cobalt(II) iodide tetrahydrate ; _journal_coeditor_code CF2049 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3024 _journal_page_last m3025 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.564 _cell_angle_gamma 90.000 _cell_length_a 10.9530 _cell_length_b 15.6000 _cell_length_c 14.4220 _exptl_crystal_F_000 1228.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file cf2049Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AM11 C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 417.34 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -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 4 0 0 79120.05 81679.92 119.27 o 6 0 0 38013.43 39603.73 357.36 o 8 0 0 15622.21 15441.40 444.28 o 10 0 0 1580.36 1388.72 42.76 o 12 0 0 2497.04 2601.29 61.67 o 3 1 0 306.61 283.54 6.15 o 5 1 0 852.27 845.57 10.91 o 7 1 0 35.12 29.79 8.66 o 9 1 0 679.45 703.51 18.22 o 11 1 0 42.88 26.08 24.26 o 13 1 0 192.25 162.05 31.64 o 2 2 0 738.57 131.44 4.93 o 4 2 0 2382.85 2204.79 24.82 o 6 2 0 1469.20 1722.80 11.82 o 8 2 0 562.99 674.69 17.47 o 10 2 0 142.03 85.18 19.15 o 12 2 0 588.95 638.17 31.21 o 1 3 0 39205.17 36172.76 159.61 o 3 3 0 43782.12 41907.62 98.26 o 5 3 0 12799.15 11732.63 64.06 o 7 3 0 11765.51 11407.27 54.97 o 9 3 0 7096.67 6835.80 68.91 o 11 3 0 971.59 867.29 28.54 o 13 3 0 943.07 816.48 37.04 o 0 4 0 1353.40 337.66 13.90 o 2 4 0 28545.64 28018.58 51.36 o 4 4 0 4518.75 4610.35 26.50 o 6 4 0 18.95 19.85 12.16 o 8 4 0 918.39 930.79 27.69 o 10 4 0 24.11 54.47 18.72 o 12 4 0 21.82 -6.84 27.41 o 1 5 0 11.83 37.36 5.66 o 3 5 0 16.12 31.21 7.37 o 5 5 0 317.90 276.14 13.13 o 7 5 0 4345.74 5045.40 73.50 o 9 5 0 2536.95 3090.80 40.10 o 11 5 0 8.81 66.30 22.38 o 0 6 0 24904.14 22547.26 295.00 o 2 6 0 27251.91 25813.87 41.97 o 4 6 0 6256.41 5201.80 28.05 o 6 6 0 18056.06 18180.67 62.92 o 8 6 0 6115.87 5401.78 73.71 o 10 6 0 2567.41 2357.40 39.33 o 12 6 0 337.77 362.66 35.23 o 1 7 0 2013.97 1384.14 21.46 o 3 7 0 1622.18 1674.68 16.20 o 5 7 0 1.00 2.79 10.70 o 7 7 0 276.29 294.66 13.45 o 9 7 0 1.03 6.94 19.37 o 11 7 0 3.12 14.12 24.37 o 0 8 0 3156.07 2309.37 25.58 o 2 8 0 5317.87 4598.32 26.61 o 4 8 0 2093.21 1894.41 22.93 o 6 8 0 3900.28 4239.91 30.59 o 8 8 0 303.46 490.35 16.95 o 10 8 0 385.32 563.34 23.22 o 12 8 0 300.07 448.27 34.66 o 1 9 0 11063.24 13375.34 66.02 o 3 9 0 6719.03 7559.64 138.45 o 5 9 0 2541.29 2863.65 47.96 o 7 9 0 4112.17 3908.04 36.68 o 9 9 0 146.44 133.95 22.09 o 11 9 0 496.15 341.83 30.02 o 0 10 0 1884.39 1911.63 62.44 o 2 10 0 176.47 138.77 10.35 o 4 10 0 2812.98 3024.47 33.26 o 6 10 0 27.47 9.85 18.20 o 8 10 0 437.68 439.59 18.36 o 10 10 0 6.66 7.46 26.34 o 1 11 0 1844.84 1351.60 39.15 o 3 11 0 724.40 517.86 17.12 o 5 11 0 839.51 719.79 19.43 o 7 11 0 572.78 671.30 21.97 o 9 11 0 186.53 275.85 27.07 o 0 12 0 3725.30 4523.02 49.49 o 2 12 0 3239.29 3974.09 47.34 o 4 12 0 2761.14 3097.56 41.46 o 6 12 0 1428.36 1445.17 29.22 o 8 12 0 276.53 270.16 20.12 o 10 12 0 375.06 321.41 43.82 o 1 13 0 63.60 58.39 14.36 o 3 13 0 1022.21 1116.07 29.95 o 5 13 0 9.80 29.87 16.70 o 7 13 0 10.58 12.73 20.37 o 9 13 0 21.91 22.51 25.60 o 0 14 0 53.31 2.17 21.58 o 2 14 0 881.75 641.71 23.03 o 4 14 0 267.65 196.45 18.21 o 6 14 0 246.30 209.19 22.20 o 8 14 0 65.22 81.07 29.80 o 1 15 0 1.85 61.66 17.76 o 3 15 0 281.59 475.63 19.42 o 5 15 0 35.44 18.01 24.68 o 7 15 0 1.86 -5.71 30.17 o 0 16 0 34.88 32.86 37.14 o 2 16 0 224.08 300.98 22.71 o 4 16 0 175.73 187.23 26.90 o 6 16 0 25.77 21.16 30.16 o 3 17 0 25.66 11.27 33.96 o 5 17 0 0.44 17.91 39.29 o 4 18 0 1.92 -10.25 57.29 o -13 1 1 94.59 64.55 32.60 o -11 1 1 570.39 435.22 22.51 o -9 1 1 1206.57 1193.26 21.53 o -7 1 1 3579.57 3315.90 35.87 o -5 1 1 20202.53 20813.26 74.71 o -3 1 1 704.35 376.99 15.44 o 3 1 1 2643.14 3853.23 43.00 o 5 1 1 1759.20 1679.97 43.00 o 7 1 1 3322.35 3036.62 30.83 o 9 1 1 1157.64 1190.22 30.23 o 11 1 1 308.42 259.29 25.23 o 13 1 1 65.55 39.99 32.69 o -12 2 1 710.77 806.23 30.21 o -10 2 1 795.46 814.50 21.15 o -8 2 1 5354.18 5862.98 111.80 o -6 2 1 7829.26 7258.69 71.98 o -4 2 1 31206.15 29851.16 93.93 o -2 2 1 45548.05 44815.99 50.12 o 2 2 1 31774.57 33936.33 61.95 o 4 2 1 18161.95 18345.96 85.61 o 6 2 1 4758.52 4230.55 34.93 o 8 2 1 5500.28 5753.04 57.21 o 10 2 1 689.80 851.29 77.21 o 12 2 1 299.15 352.83 29.49 o -13 3 1 20.24 8.13 30.68 o -11 3 1 721.07 805.96 35.19 o -9 3 1 0.63 -3.66 17.51 o -7 3 1 229.58 386.08 19.31 o -5 3 1 1006.75 1102.26 12.61 o -3 3 1 2396.79 2603.52 34.58 o -1 3 1 722.57 303.91 7.76 o 1 3 1 13179.60 14993.49 68.46 o 3 3 1 474.22 653.42 18.83 o 5 3 1 1584.59 1928.09 28.93 o 7 3 1 275.36 406.60 14.09 o 9 3 1 1.11 7.06 14.90 o 11 3 1 169.11 86.29 25.30 o -12 4 1 23.61 -17.68 26.85 o -10 4 1 1368.96 1150.41 26.39 o -8 4 1 494.85 432.76 16.21 o -6 4 1 3040.52 2718.51 39.12 o -4 4 1 254.31 152.78 10.61 o -2 4 1 71629.71 75870.63 257.96 o 0 4 1 977.34 1792.44 14.77 o 2 4 1 1904.36 2593.24 27.96 o 4 4 1 5823.71 6378.42 50.29 o 6 4 1 2203.34 1782.03 31.28 o 8 4 1 10.09 8.59 13.75 o 10 4 1 10.30 19.22 20.23 o 12 4 1 22.71 4.69 27.46 o -11 5 1 131.90 178.31 24.52 o -9 5 1 3755.48 3870.01 43.90 o -7 5 1 9995.59 10924.64 54.11 o -5 5 1 17420.53 17842.72 95.68 o -3 5 1 25855.24 28390.35 85.43 o -1 5 1 8401.59 9581.89 48.20 o 1 5 1 21372.11 27370.15 71.70 o 3 5 1 3453.03 3947.63 37.99 o 5 5 1 20321.10 21629.49 92.10 o 7 5 1 5340.33 5539.41 39.84 o 9 5 1 3581.09 3845.73 65.40 o 11 5 1 2700.61 3125.25 67.82 o -12 6 1 269.26 184.39 30.67 o -10 6 1 13.75 28.14 21.12 o -8 6 1 69.16 23.89 14.04 o -6 6 1 377.00 212.33 11.07 o -4 6 1 710.66 823.76 16.73 o -2 6 1 4636.15 4741.85 31.64 o 0 6 1 724.09 749.48 14.10 o 2 6 1 890.76 1055.84 9.25 o 4 6 1 831.07 1022.22 13.36 o 6 6 1 421.57 277.82 11.70 o 8 6 1 403.73 170.35 17.62 o 10 6 1 59.44 7.86 21.25 o 12 6 1 136.62 46.30 32.48 o -11 7 1 102.98 161.83 26.45 o -9 7 1 71.60 164.07 19.59 o -7 7 1 646.46 786.40 16.36 o -5 7 1 97.51 113.47 13.64 o -3 7 1 523.26 663.67 9.61 o -1 7 1 61.04 15.44 6.50 o 1 7 1 3161.92 3972.33 41.47 o 3 7 1 148.95 154.42 5.84 o 5 7 1 79.87 166.04 10.81 o 7 7 1 102.61 218.37 13.72 o 9 7 1 10.45 3.52 24.30 o 11 7 1 277.42 399.76 26.01 o -12 8 1 1211.35 1138.28 41.05 o -10 8 1 1305.80 1485.72 29.77 o -8 8 1 4421.93 4439.57 43.31 o -6 8 1 11047.86 11711.89 54.06 o -4 8 1 17407.24 17844.34 91.26 o -2 8 1 8698.96 8863.87 32.83 o 0 8 1 17999.14 18002.62 107.29 o 2 8 1 12931.79 13433.52 55.46 o 4 8 1 5310.97 5099.19 54.04 o 6 8 1 5158.75 5009.25 48.91 o 8 8 1 2111.84 2403.34 44.27 o 10 8 1 846.52 1017.76 49.68 o -11 9 1 55.97 24.71 26.19 o -9 9 1 29.43 2.99 18.24 o -7 9 1 647.42 498.08 17.63 o -5 9 1 38.87 15.88 13.69 o -3 9 1 422.42 699.72 10.66 o -1 9 1 49.68 180.16 9.62 o 1 9 1 6678.18 7853.89 67.61 o 3 9 1 47.95 92.92 10.44 o 5 9 1 356.67 285.46 13.25 o 7 9 1 110.97 224.50 16.11 o 9 9 1 8.43 -13.34 22.17 o 11 9 1 19.00 7.52 37.17 o -10 10 1 77.03 106.32 23.40 o -8 10 1 223.01 192.09 22.75 o -6 10 1 68.02 36.43 16.96 o -4 10 1 368.82 265.67 15.76 o -2 10 1 2019.54 1568.57 21.35 o 0 10 1 3337.44 2981.43 50.98 o 2 10 1 5167.75 4832.27 35.14 o 4 10 1 855.30 824.91 17.87 o 6 10 1 316.85 327.00 15.59 o 8 10 1 19.51 -5.30 18.27 o 10 10 1 157.09 246.87 45.17 o -11 11 1 239.50 223.94 44.89 o -9 11 1 374.74 410.83 26.47 o -7 11 1 839.68 840.57 23.09 o -5 11 1 860.82 1164.84 23.24 o -3 11 1 4601.77 5227.11 54.21 o -1 11 1 7668.78 8231.72 58.58 o 1 11 1 8017.00 8796.35 74.92 o 3 11 1 4360.95 4354.60 30.93 o 5 11 1 3150.01 3207.39 29.87 o 7 11 1 594.77 647.45 26.48 o 9 11 1 475.54 462.46 37.05 o -10 12 1 6.65 1.57 31.18 o -8 12 1 10.67 -9.27 25.75 o -6 12 1 343.99 333.06 17.28 o -4 12 1 271.31 238.71 14.12 o -2 12 1 1065.48 1499.13 28.07 o 0 12 1 111.50 243.34 18.58 o 2 12 1 337.18 527.77 21.64 o 4 12 1 297.51 354.92 17.55 o 6 12 1 138.52 61.18 17.43 o 8 12 1 1.92 -0.42 21.47 o 10 12 1 11.41 -0.26 48.39 o -9 13 1 10.98 14.31 24.31 o -7 13 1 852.25 864.65 21.65 o -5 13 1 23.04 0.98 16.74 o -3 13 1 989.50 631.49 22.32 o -1 13 1 1938.30 1379.25 25.90 o 1 13 1 2235.96 1426.49 29.60 o 3 13 1 1022.03 730.08 17.66 o 5 13 1 838.55 812.19 20.09 o 7 13 1 712.46 772.70 26.19 o 9 13 1 261.87 402.51 37.15 o -8 14 1 620.52 724.42 25.28 o -6 14 1 1754.58 2148.79 36.56 o -4 14 1 343.33 498.11 17.61 o -2 14 1 2846.67 3111.99 37.78 o 0 14 1 1866.82 2090.61 35.23 o 2 14 1 1775.49 1866.05 41.60 o 4 14 1 867.07 907.13 27.87 o 6 14 1 1503.42 1643.00 33.11 o 8 14 1 622.60 746.47 30.00 o -7 15 1 359.86 282.52 24.64 o -5 15 1 198.20 217.77 21.39 o -3 15 1 66.93 23.52 18.90 o -1 15 1 156.10 283.04 21.06 o 1 15 1 14.61 59.68 25.28 o 3 15 1 169.50 82.85 22.25 o 5 15 1 125.02 126.21 25.25 o 7 15 1 315.16 305.44 42.38 o -6 16 1 366.98 381.63 37.94 o -4 16 1 210.39 137.19 25.35 o -2 16 1 180.88 131.40 29.15 o 0 16 1 320.79 184.80 41.83 o 2 16 1 45.52 80.00 23.02 o 4 16 1 44.82 39.62 26.36 o 6 16 1 701.86 742.22 29.78 o -5 17 1 252.81 339.26 40.25 o -3 17 1 399.40 483.60 51.18 o 1 17 1 35.43 21.25 30.69 o 3 17 1 45.59 75.44 27.19 o 5 17 1 730.12 776.53 34.07 o -4 18 1 70.49 79.25 57.14 o 2 18 1 25.73 55.74 36.79 o 4 18 1 155.04 229.02 35.09 o -12 0 2 2619.64 2784.67 63.55 o -10 0 2 8205.03 8825.34 93.48 o -8 0 2 9119.34 8407.75 180.64 o -6 0 2 4598.46 4284.32 85.93 o -4 0 2 47067.19 48944.64 172.71 o -2 0 2 82218.63 89151.28 275.57 o 2 0 2 174175.20 162512.84 1313.39 o 4 0 2 76596.15 73499.63 102.60 o 6 0 2 31850.71 31642.63 75.75 o 8 0 2 2495.31 2538.27 36.02 o 10 0 2 1888.59 1820.88 47.41 o 12 0 2 1048.07 988.95 45.85 o -13 1 2 351.19 322.17 31.93 o -11 1 2 273.07 233.98 25.91 o -9 1 2 32.09 17.05 15.56 o -7 1 2 719.06 764.57 12.37 o -5 1 2 1755.84 2254.92 14.01 o -3 1 2 3954.44 5485.81 15.26 o 1 1 2 94.86 38.00 6.96 o 3 1 2 745.54 946.40 7.90 o 5 1 2 1380.38 1433.40 10.43 o 7 1 2 889.02 734.56 10.43 o 9 1 2 3937.83 4368.28 62.40 o 11 1 2 502.17 450.98 27.66 o -12 2 2 106.84 142.51 28.82 o -10 2 2 1231.68 1251.77 24.16 o -8 2 2 875.74 1219.31 20.60 o -6 2 2 1398.32 1801.19 14.00 o -4 2 2 191.13 207.86 8.72 o -2 2 2 20085.64 20725.87 42.29 o 2 2 2 1016.41 708.32 6.19 o 4 2 2 2002.80 3061.28 17.15 o 6 2 2 208.59 348.97 7.14 o 8 2 2 14.59 32.72 12.37 o 10 2 2 3.92 30.77 23.17 o 12 2 2 111.97 102.16 30.41 o -13 3 2 677.10 657.93 32.81 o -11 3 2 3443.95 3375.93 46.90 o -9 3 2 9507.63 9243.00 64.09 o -7 3 2 22997.44 22266.21 183.23 o -5 3 2 15334.67 14991.59 49.09 o -3 3 2 38087.84 41500.78 94.53 o -1 3 2 132905.89 131594.89 409.24 o 1 3 2 30427.16 29641.46 33.86 o 3 3 2 34420.14 31932.22 150.49 o 5 3 2 32915.50 32632.65 89.67 o 7 3 2 16547.24 15914.33 79.45 o 9 3 2 1528.33 1499.04 33.58 o 11 3 2 2207.76 2209.33 180.14 o -12 4 2 38.02 73.02 30.29 o -10 4 2 156.16 130.87 21.00 o -8 4 2 1339.38 1197.39 18.42 o -6 4 2 0.15 11.93 9.05 o -4 4 2 125.44 151.54 7.66 o -2 4 2 24180.80 27879.57 76.55 o 0 4 2 16868.82 16029.13 100.77 o 2 4 2 2575.49 1949.71 23.47 o 4 4 2 83.67 147.31 7.23 o 6 4 2 52.11 35.40 11.73 o 8 4 2 148.82 93.49 14.35 o 10 4 2 553.18 473.27 21.06 o 12 4 2 218.21 179.35 33.98 o -13 5 2 38.16 72.43 35.07 o -11 5 2 169.34 304.83 23.62 o -9 5 2 1304.69 1638.17 26.93 o -7 5 2 3745.00 4635.11 45.82 o -5 5 2 4837.41 4663.22 26.68 o -3 5 2 12948.62 12797.13 65.05 o -1 5 2 1273.03 1048.88 8.02 o 1 5 2 105.27 65.83 12.74 o 3 5 2 621.33 756.43 13.96 o 5 5 2 4353.59 5640.61 70.00 o 7 5 2 1923.98 2290.63 35.72 o 9 5 2 1102.06 1505.79 28.04 o 11 5 2 1405.06 1678.39 36.09 o -12 6 2 232.67 245.44 30.23 o -10 6 2 1371.36 1484.08 36.07 o -8 6 2 9825.68 9784.10 48.03 o -6 6 2 7382.34 6742.99 35.28 o -4 6 2 18763.12 19092.29 79.69 o -2 6 2 27505.84 28101.47 65.25 o 0 6 2 13266.32 12990.54 136.00 o 2 6 2 8093.14 6926.26 38.36 o 4 6 2 17403.19 16463.71 55.16 o 6 6 2 11333.87 10982.41 73.75 o 8 6 2 3838.11 3415.04 39.91 o 10 6 2 3328.40 3231.13 74.32 o 12 6 2 1155.88 1042.29 54.10 o -11 7 2 0.60 7.61 23.60 o -9 7 2 72.25 77.11 17.07 o -7 7 2 7.27 24.55 12.94 o -5 7 2 805.28 701.38 15.54 o -3 7 2 35.31 18.46 6.50 o -1 7 2 2421.78 2405.13 29.52 o 1 7 2 231.37 103.22 11.05 o 3 7 2 8707.81 9325.04 75.52 o 5 7 2 48.30 20.14 10.31 o 7 7 2 1.13 -1.19 16.49 o 9 7 2 160.25 113.01 16.92 o 11 7 2 52.72 30.36 25.94 o -12 8 2 8.63 14.32 32.82 o -10 8 2 174.24 314.13 20.82 o -8 8 2 1391.44 1467.93 22.37 o -6 8 2 1656.64 1768.69 21.28 o -4 8 2 195.52 35.31 8.78 o -2 8 2 10357.45 8921.44 44.47 o 0 8 2 8800.69 7925.77 48.20 o 2 8 2 455.91 208.73 8.07 o 4 8 2 2086.47 2182.49 24.69 o 6 8 2 2606.90 3168.08 65.20 o 8 8 2 831.95 1075.70 23.77 o 10 8 2 181.21 301.82 20.96 o -11 9 2 1009.90 989.72 38.16 o -9 9 2 739.40 598.80 18.37 o -7 9 2 2335.09 2265.82 35.47 o -5 9 2 5605.31 5619.24 53.34 o -3 9 2 3364.21 3912.16 24.59 o -1 9 2 12752.45 14624.88 100.81 o 1 9 2 13432.02 15633.02 93.12 o 3 9 2 5133.22 5445.00 52.89 o 5 9 2 4705.11 5036.47 46.77 o 7 9 2 1520.90 1321.14 21.32 o 9 9 2 867.44 753.79 92.00 o 11 9 2 85.79 36.95 32.49 o -10 10 2 5.87 18.44 21.56 o -8 10 2 4.33 11.43 20.33 o -6 10 2 42.23 35.29 16.81 o -4 10 2 207.83 150.96 12.25 o -2 10 2 948.61 798.77 21.72 o 0 10 2 46.17 107.73 10.27 o 2 10 2 1577.97 1447.55 23.58 o 4 10 2 57.13 73.91 12.93 o 6 10 2 194.01 293.18 16.04 o 8 10 2 125.41 147.83 30.09 o 10 10 2 26.39 36.21 29.09 o -11 11 2 173.86 242.99 34.68 o 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