#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:57 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180837 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/68/2016856.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_2016856_Fobs loop_ _publ_author_name 'Atria, Ana Mar\'ia' 'Corsini, Gino' 'Talamilla, Arlyn' 'Garland, Maria Teresa' 'Baggio, Ricardo' _publ_section_title ; [2-(2-{Bis[2-(1H-imidazol-2-ylmethyleneamino)ethyl]amino}ethyliminomethyl)imidazolido]cobalt(III) bis(tetrafluoridoborate) monohydrate ; _journal_coeditor_code FG3063 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m387 _journal_page_last m389 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.843 _cell_angle_gamma 90.000 _cell_length_a 9.1704 _cell_length_b 18.2328 _cell_length_c 15.3594 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7567 _cod_data_source_file fg3063Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AIKF123ab1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.24 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 41897.79 46461.82 338.83 o 2 0 0 51636.73 64857.36 496.98 o 3 0 0 10.58 9.06 9.55 o 4 0 0 1828.60 1680.85 41.31 o 5 0 0 2.42 27.15 14.69 o 6 0 0 5453.43 5692.53 97.65 o 7 0 0 268.46 239.69 29.32 o 8 0 0 2477.56 2390.38 170.35 o 9 0 0 21.25 3.50 46.27 o 10 0 0 303.49 262.88 81.86 o 11 0 0 306.29 180.59 84.17 o 1 1 0 10960.75 12525.71 83.17 o 2 1 0 1764.98 2230.21 26.61 o 3 1 0 554.99 682.97 19.85 o 4 1 0 115.75 99.09 10.17 o 5 1 0 338.54 223.45 15.09 o 6 1 0 468.41 515.32 26.01 o 7 1 0 49.29 31.71 15.48 o 8 1 0 950.07 994.06 71.75 o 9 1 0 411.03 396.17 55.66 o 10 1 0 16.03 1.47 42.59 o 11 1 0 19.38 4.49 54.01 o 0 2 0 256.96 209.86 9.22 o 1 2 0 496.28 615.24 12.70 o 2 2 0 192.68 209.48 9.77 o 3 2 0 1228.76 1135.12 22.56 o 4 2 0 927.70 720.71 22.16 o 5 2 0 41.15 66.98 12.44 o 6 2 0 15.12 49.31 13.61 o 7 2 0 3.62 9.68 14.22 o 8 2 0 70.96 73.33 21.24 o 9 2 0 12.05 29.44 30.72 o 10 2 0 44.60 32.98 35.02 o 11 2 0 157.28 131.22 48.64 o 1 3 0 3696.91 4392.72 34.16 o 2 3 0 7088.46 6989.67 52.12 o 3 3 0 4567.47 4450.87 43.76 o 4 3 0 2315.48 2013.96 35.80 o 5 3 0 1946.68 1837.72 35.59 o 6 3 0 1667.86 1730.09 40.50 o 7 3 0 29.00 24.32 30.76 o 8 3 0 2118.91 2154.75 103.05 o 9 3 0 934.78 1011.38 71.32 o 10 3 0 86.99 133.85 44.96 o 11 3 0 18.82 -10.22 48.37 o 0 4 0 18783.94 22554.55 189.34 o 1 4 0 17102.53 17396.77 96.81 o 2 4 0 1650.49 2047.93 34.37 o 3 4 0 1409.89 1422.62 23.27 o 4 4 0 6.12 10.27 8.16 o 5 4 0 150.74 159.45 15.44 o 6 4 0 1077.95 1233.03 40.57 o 7 4 0 1406.66 1245.00 52.99 o 8 4 0 318.64 329.53 32.82 o 9 4 0 1.90 -5.52 21.89 o 10 4 0 136.28 138.92 42.71 o 11 4 0 205.46 159.19 130.47 o 1 5 0 4.41 2.63 4.51 o 2 5 0 9589.03 9809.75 77.96 o 3 5 0 396.00 427.52 19.81 o 4 5 0 440.13 497.17 19.54 o 5 5 0 971.26 892.06 27.36 o 6 5 0 35.53 19.69 15.36 o 7 5 0 513.26 451.77 34.11 o 8 5 0 126.22 126.01 25.16 o 9 5 0 100.15 129.80 27.27 o 10 5 0 165.58 170.16 66.31 o 11 5 0 1.75 -0.93 45.41 o 0 6 0 1569.81 1501.77 33.51 o 1 6 0 3059.02 2927.04 32.24 o 2 6 0 7752.75 7984.13 66.69 o 3 6 0 4510.61 4371.62 43.00 o 4 6 0 6782.55 6094.92 63.88 o 5 6 0 15.24 18.82 11.21 o 6 6 0 771.06 698.95 38.86 o 7 6 0 638.70 690.59 43.97 o 8 6 0 693.94 647.72 43.94 o 9 6 0 0.29 -2.53 21.56 o 10 6 0 50.40 80.93 31.77 o 11 6 0 136.09 159.12 54.07 o 1 7 0 2729.13 2722.60 35.14 o 2 7 0 3424.24 2804.12 34.28 o 3 7 0 2587.52 2340.98 32.73 o 4 7 0 1103.95 970.81 24.05 o 5 7 0 2726.00 2517.02 59.45 o 6 7 0 1856.28 1696.99 60.23 o 7 7 0 0.58 -14.11 16.33 o 8 7 0 280.96 300.34 31.66 o 9 7 0 250.28 217.32 30.77 o 10 7 0 422.39 388.56 37.79 o 11 7 0 9.80 -37.77 90.74 o 0 8 0 817.69 933.61 56.18 o 1 8 0 1070.86 1095.31 25.16 o 2 8 0 32.49 35.08 7.87 o 3 8 0 7.59 36.21 9.81 o 4 8 0 149.36 105.43 12.59 o 5 8 0 62.33 53.17 17.06 o 6 8 0 971.95 1067.91 54.08 o 7 8 0 357.47 354.58 34.01 o 8 8 0 81.68 95.29 24.23 o 9 8 0 25.27 23.68 23.95 o 10 8 0 4.41 15.42 26.27 o 1 9 0 1173.08 1158.83 31.65 o 2 9 0 463.49 499.35 20.10 o 3 9 0 262.10 261.02 16.13 o 4 9 0 1416.13 1413.18 61.24 o 5 9 0 179.82 163.81 20.49 o 6 9 0 151.90 118.81 20.76 o 7 9 0 448.40 469.72 38.29 o 8 9 0 19.05 65.50 25.89 o 9 9 0 276.92 313.16 49.62 o 10 9 0 53.75 136.62 31.91 o 11 9 0 83.76 54.36 61.32 o 0 10 0 7919.59 8566.61 114.67 o 1 10 0 1474.37 1534.93 33.06 o 2 10 0 468.91 503.97 21.53 o 3 10 0 4300.71 4239.69 72.87 o 4 10 0 981.87 846.26 42.36 o 5 10 0 152.59 153.91 22.39 o 6 10 0 19.88 39.28 19.29 o 7 10 0 378.63 423.93 37.65 o 8 10 0 309.91 300.68 34.00 o 9 10 0 54.74 50.59 28.96 o 10 10 0 229.72 316.15 63.23 o 1 11 0 830.54 908.84 30.93 o 2 11 0 704.43 651.36 24.41 o 3 11 0 178.62 196.45 18.61 o 4 11 0 43.50 46.59 15.86 o 5 11 0 184.97 203.56 25.23 o 6 11 0 76.71 112.84 24.81 o 7 11 0 5.43 -1.46 19.84 o 8 11 0 27.40 25.30 22.67 o 9 11 0 75.60 80.98 28.14 o 10 11 0 3.71 -27.58 30.97 o 0 12 0 270.99 288.68 28.75 o 1 12 0 1411.28 1580.23 40.71 o 2 12 0 129.66 144.94 15.37 o 3 12 0 48.27 91.67 21.25 o 4 12 0 44.07 34.21 17.63 o 5 12 0 155.89 128.51 23.74 o 6 12 0 21.08 44.16 20.43 o 7 12 0 5.39 41.30 22.62 o 8 12 0 22.66 55.75 25.76 o 9 12 0 10.19 19.34 30.55 o 10 12 0 68.89 125.33 53.99 o 1 13 0 68.20 80.49 15.68 o 2 13 0 1399.30 1515.96 38.02 o 3 13 0 1466.24 1468.04 50.87 o 4 13 0 226.88 252.90 27.88 o 5 13 0 335.68 394.97 35.80 o 6 13 0 1492.20 1612.76 80.02 o 7 13 0 63.34 80.77 26.93 o 8 13 0 180.12 193.31 31.40 o 9 13 0 195.99 129.14 32.84 o 0 14 0 96.91 171.44 28.97 o 1 14 0 302.04 365.76 25.49 o 2 14 0 36.25 58.11 15.54 o 3 14 0 635.75 646.73 40.59 o 4 14 0 103.43 153.29 25.31 o 5 14 0 219.23 239.54 32.22 o 6 14 0 24.66 20.68 24.09 o 7 14 0 341.99 310.60 34.17 o 8 14 0 149.48 117.87 31.38 o 9 14 0 0.37 -31.13 31.26 o 1 15 0 9.03 5.40 12.75 o 2 15 0 29.93 56.08 16.27 o 3 15 0 198.60 182.77 23.75 o 4 15 0 35.53 24.33 19.32 o 5 15 0 277.75 192.09 29.12 o 6 15 0 6.14 11.37 25.65 o 7 15 0 5.19 23.77 26.19 o 8 15 0 23.35 13.54 29.22 o 9 15 0 1.14 1.46 48.32 o 0 16 0 559.87 520.64 43.38 o 1 16 0 23.08 37.39 13.62 o 2 16 0 54.05 52.33 17.04 o 3 16 0 365.51 347.55 32.66 o 4 16 0 260.76 228.94 30.97 o 5 16 0 2.26 19.74 23.53 o 6 16 0 6.99 55.10 26.79 o 7 16 0 248.82 322.93 43.58 o 8 16 0 250.19 325.42 49.71 o 1 17 0 266.86 325.81 32.17 o 2 17 0 64.09 63.68 18.22 o 3 17 0 373.68 366.38 32.86 o 4 17 0 0.21 9.79 29.19 o 5 17 0 394.98 414.70 40.40 o 6 17 0 171.84 171.74 31.12 o 7 17 0 10.99 18.59 34.04 o 8 17 0 53.20 82.61 69.94 o 0 18 0 0.30 -10.96 26.80 o 1 18 0 90.85 94.27 22.11 o 2 18 0 249.31 274.50 25.64 o 3 18 0 75.72 88.26 26.87 o 4 18 0 125.01 173.82 33.80 o 5 18 0 3.40 26.72 28.36 o 6 18 0 47.78 42.48 30.51 o 7 18 0 12.41 35.86 39.26 o 1 19 0 14.99 22.03 18.84 o 2 19 0 28.87 64.63 29.50 o 3 19 0 6.39 1.61 29.59 o 4 19 0 51.50 37.49 28.54 o 5 19 0 150.88 174.22 33.59 o 6 19 0 176.40 139.97 37.39 o 7 19 0 3.80 -39.32 58.51 o 1 20 0 185.12 227.07 50.64 o 2 20 0 28.04 66.90 39.81 o 3 20 0 252.28 273.41 102.67 o 4 20 0 251.88 184.37 54.12 o 5 20 0 47.10 68.59 58.72 o 2 21 0 66.38 80.94 43.72 o 3 21 0 27.34 70.34 44.27 o 4 21 0 1.12 35.31 56.95 o 2 22 0 59.17 79.02 48.23 o 3 22 0 23.24 57.08 53.20 o 4 22 0 19.99 79.96 65.89 o 3 23 0 21.63 16.42 54.62 o -11 1 1 2.38 52.81 45.63 o -10 1 1 150.31 131.67 42.31 o -9 1 1 554.77 451.42 57.32 o -8 1 1 1865.77 1829.37 66.49 o -7 1 1 4.05 9.64 13.71 o -6 1 1 1147.94 1040.81 34.35 o -5 1 1 2211.19 2030.86 36.30 o -4 1 1 19.49 19.96 7.57 o -3 1 1 8962.05 9417.21 72.68 o -2 1 1 93.17 103.29 7.37 o -1 1 1 11970.93 13359.31 87.65 o 0 1 1 81.56 114.58 7.20 o 1 1 1 9987.98 11136.70 77.02 o 2 1 1 1250.39 1452.96 20.91 o 3 1 1 4850.92 5287.91 50.59 o 4 1 1 310.38 336.54 17.35 o 5 1 1 405.72 474.51 23.29 o 6 1 1 507.79 503.33 25.56 o 7 1 1 0.80 -5.87 15.06 o 8 1 1 628.33 647.54 57.13 o 9 1 1 948.74 921.58 123.16 o 10 1 1 107.17 176.46 68.18 o 11 1 1 3.57 -24.34 57.13 o -11 2 1 313.78 272.38 57.41 o -10 2 1 408.35 467.72 61.06 o -9 2 1 59.67 81.68 38.73 o -8 2 1 1874.41 1695.26 78.68 o -7 2 1 965.44 972.81 48.49 o -6 2 1 83.48 85.13 14.25 o -5 2 1 569.89 567.03 25.21 o -4 2 1 251.68 159.40 11.25 o -3 2 1 9142.69 9459.06 76.99 o -2 2 1 3159.50 3678.63 34.89 o -1 2 1 21380.70 25782.44 161.47 o 0 2 1 24854.64 27464.89 160.18 o 1 2 1 3883.82 3783.86 49.33 o 2 2 1 7737.42 7433.15 62.35 o 3 2 1 568.75 448.31 15.27 o 4 2 1 1062.21 858.49 35.30 o 5 2 1 33.70 28.00 10.83 o 6 2 1 152.54 206.33 19.26 o 7 2 1 728.84 745.33 38.91 o 8 2 1 2457.53 2677.36 89.79 o 9 2 1 6.96 -10.18 22.60 o 10 2 1 490.05 438.61 65.63 o 11 2 1 197.87 279.90 88.14 o -11 3 1 3.39 -10.63 41.74 o -10 3 1 40.34 33.43 39.11 o -9 3 1 3.09 11.25 35.34 o -8 3 1 13.48 31.46 20.26 o -7 3 1 245.38 237.24 27.11 o -6 3 1 36.44 35.40 12.52 o -5 3 1 316.31 275.29 16.89 o -4 3 1 285.96 307.42 16.15 o -3 3 1 639.56 681.09 27.66 o -2 3 1 11.26 23.17 6.64 o -1 3 1 42.03 41.22 5.84 o 0 3 1 3244.83 3355.84 36.48 o 1 3 1 1741.95 1631.68 29.71 o 2 3 1 10603.35 11647.84 90.21 o 3 3 1 31.36 38.75 7.46 o 4 3 1 141.42 118.31 11.33 o 5 3 1 183.65 184.73 22.65 o 6 3 1 6.40 5.56 12.92 o 7 3 1 5.10 -11.23 12.74 o 8 3 1 50.63 63.05 23.72 o 9 3 1 4.61 4.06 24.58 o 10 3 1 1.82 -25.18 48.48 o 11 3 1 1.98 -25.12 52.70 o -11 4 1 65.75 108.58 52.20 o -10 4 1 192.91 195.44 55.27 o -9 4 1 194.61 230.70 30.61 o -8 4 1 1087.25 1021.76 52.57 o -7 4 1 2175.60 2015.01 81.11 o -6 4 1 82.87 60.41 17.31 o -5 4 1 202.15 164.61 14.09 o -4 4 1 1783.07 2079.18 33.39 o -3 4 1 822.89 926.12 26.46 o -2 4 1 3741.11 3948.61 36.50 o -1 4 1 8913.68 10156.56 70.70 o 0 4 1 7405.43 7974.29 64.78 o 1 4 1 3915.48 4223.20 46.53 o 2 4 1 280.69 322.21 15.43 o 3 4 1 763.03 676.23 23.18 o 4 4 1 100.95 67.35 9.58 o 5 4 1 1.87 -0.68 10.40 o 6 4 1 66.34 59.64 14.42 o 7 4 1 153.45 184.54 24.06 o 8 4 1 189.97 113.83 46.98 o 9 4 1 140.98 190.29 33.16 o 10 4 1 67.21 77.64 45.58 o 11 4 1 145.49 127.25 64.70 o -11 5 1 13.60 24.76 95.12 o -10 5 1 200.52 213.26 41.51 o -9 5 1 362.57 398.19 37.70 o -8 5 1 648.23 638.07 43.53 o -7 5 1 17.74 32.40 18.87 o -6 5 1 4833.46 4424.38 93.74 o -5 5 1 4071.62 3987.63 61.28 o -4 5 1 19.79 18.77 8.44 o -3 5 1 645.25 592.69 18.19 o -2 5 1 1493.26 1491.01 21.97 o -1 5 1 4209.39 4392.01 42.97 o 0 5 1 6.42 5.69 5.59 o 1 5 1 9669.99 9282.37 66.40 o 2 5 1 6976.50 7002.00 56.10 o 3 5 1 6460.78 7220.70 74.30 o 4 5 1 195.31 172.38 11.55 o 5 5 1 11603.50 11789.15 202.28 o 6 5 1 2302.50 2340.63 90.52 o 7 5 1 345.39 379.92 32.25 o 8 5 1 315.72 277.16 30.67 o 9 5 1 616.49 575.19 42.58 o 10 5 1 197.89 254.49 46.62 o 11 5 1 14.73 2.87 46.59 o -11 6 1 196.92 224.38 91.75 o -10 6 1 28.19 44.25 70.88 o -9 6 1 89.77 85.53 24.94 o -8 6 1 189.80 162.46 25.88 o -7 6 1 1304.16 1364.13 69.83 o -6 6 1 80.87 53.64 17.48 o -5 6 1 100.10 108.27 17.22 o -4 6 1 50.68 25.42 8.21 o -3 6 1 254.15 256.39 12.90 o -2 6 1 558.05 615.78 22.41 o -1 6 1 1.15 7.79 5.23 o 0 6 1 1913.02 1833.59 26.18 o 1 6 1 2975.96 3014.40 35.26 o 2 6 1 1473.27 1609.35 25.44 o 3 6 1 6130.12 6293.60 75.14 o 4 6 1 110.58 110.15 13.97 o 5 6 1 201.09 173.43 17.32 o 6 6 1 4.39 16.08 15.25 o 7 6 1 228.63 233.76 26.51 o 8 6 1 34.13 28.47 21.92 o 9 6 1 3.88 6.55 23.10 o 10 6 1 67.49 93.01 31.63 o 11 6 1 49.49 18.14 69.66 o -11 7 1 54.97 87.46 57.22 o -10 7 1 13.22 41.33 26.73 o -9 7 1 3.77 19.43 24.19 o -8 7 1 84.49 87.26 23.32 o -7 7 1 5.68 27.90 20.68 o -6 7 1 199.62 162.33 27.27 o -5 7 1 772.45 792.29 42.54 o -4 7 1 1496.05 1606.23 30.57 o -3 7 1 322.49 253.13 13.31 o -2 7 1 1622.93 1410.58 24.59 o -1 7 1 1295.74 1289.48 22.20 o 0 7 1 2342.98 2225.65 30.97 o 1 7 1 2793.79 3074.06 38.40 o 2 7 1 609.05 654.08 19.73 o 3 7 1 90.88 88.43 10.18 o 4 7 1 11.06 22.17 11.42 o 5 7 1 1104.80 1227.47 50.04 o 6 7 1 263.01 347.87 31.63 o 7 7 1 530.56 510.78 36.89 o 8 7 1 304.86 285.73 31.82 o 9 7 1 203.22 230.14 31.40 o 10 7 1 10.97 -19.98 27.04 o 11 7 1 21.69 62.00 84.67 o -10 8 1 77.16 104.37 30.91 o -9 8 1 80.58 95.64 32.79 o -8 8 1 170.01 173.04 27.20 o -7 8 1 1061.57 950.15 80.04 o -6 8 1 379.12 379.21 31.52 o -5 8 1 280.62 270.74 25.96 o -4 8 1 4550.11 4921.17 68.36 o -3 8 1 9847.16 9953.49 109.95 o -2 8 1 15.25 22.56 8.33 o -1 8 1 1948.56 1986.66 29.98 o 0 8 1 5076.89 4897.33 64.17 o 1 8 1 6004.67 5700.88 56.45 o 2 8 1 1235.16 1228.14 28.30 o 3 8 1 5570.67 5411.90 55.75 o 4 8 1 3173.36 2911.21 59.36 o 5 8 1 162.47 164.45 20.60 o 6 8 1 18.53 15.78 14.80 o 7 8 1 5.75 -4.98 18.38 o 8 8 1 534.06 511.62 47.15 o 9 8 1 302.74 298.68 35.37 o 10 8 1 184.28 279.51 48.52 o 11 8 1 299.88 489.78 97.46 o -10 9 1 185.44 221.99 34.63 o -9 9 1 261.56 294.51 36.52 o -8 9 1 339.55 356.19 35.59 o -7 9 1 556.37 555.18 44.73 o -6 9 1 478.66 435.82 33.35 o -5 9 1 2654.93 2645.21 174.19 o -4 9 1 588.80 603.91 36.43 o -3 9 1 516.55 493.62 20.51 o -2 9 1 9.04 10.86 8.12 o -1 9 1 113.04 130.17 11.09 o 0 9 1 1001.96 1109.65 27.95 o 1 9 1 17.12 10.44 7.82 o 2 9 1 6422.53 6629.22 62.99 o 3 9 1 496.42 698.87 24.84 o 4 9 1 582.44 668.79 30.64 o 5 9 1 459.22 519.88 36.48 o 6 9 1 156.92 171.37 24.09 o 7 9 1 108.40 128.94 25.18 o 8 9 1 258.49 251.36 31.80 o 9 9 1 455.89 470.51 40.35 o 10 9 1 106.24 126.18 44.38 o 11 9 1 12.68 -25.08 61.07 o -11 10 1 8.80 -49.80 52.45 o -10 10 1 4.56 68.51 31.08 o -9 10 1 10.36 20.74 36.92 o -8 10 1 34.44 54.85 23.98 o -7 10 1 0.13 -2.37 19.80 o -6 10 1 874.59 609.29 37.33 o -5 10 1 12.33 5.54 15.79 o -4 10 1 33.53 35.91 15.43 o -3 10 1 777.83 757.74 24.20 o -2 10 1 37.82 44.25 10.43 o -1 10 1 61.97 45.89 8.48 o 0 10 1 747.42 791.84 27.08 o 1 10 1 9.73 18.32 9.90 o 2 10 1 186.77 195.96 14.42 o 3 10 1 3.56 33.10 13.32 o 4 10 1 108.02 73.22 17.65 o 5 10 1 7.72 42.36 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