#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/34/2233435.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_2233435_Fobs loop_ _publ_author_name 'Baldovino-Pantale\'on, Oscar' 'Hern\'andez-Ortega, Sim\'on' 'Reyes-Mart\'inez, Reyna' 'Morales-Morales, David' _publ_section_title ; A second monoclinic polymorph of {2,6-bis[(2,4,5-trifluorophenyl)iminomethyl]pyridine-\k^3^N,N',N''}dichloridonickel(II) ; _journal_coeditor_code FJ2491 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m134 _journal_volume 68 _journal_year 2012 _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 101.421 _cell_angle_gamma 90.000 _cell_length_a 18.0947 _cell_length_b 8.8967 _cell_length_c 12.1638 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8308 _[local]_cod_data_source_file fj2491Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 03MMDC2C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.04 _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 2 0 0 6852.09 7251.84 266.06 o 4 0 0 4383.94 4426.24 99.41 o 6 0 0 699.55 689.74 23.17 o 8 0 0 4206.55 4060.20 115.42 o 10 0 0 3115.32 2970.68 58.55 o 12 0 0 4060.42 4009.77 74.77 o 14 0 0 6832.88 6750.17 104.85 o 16 0 0 1007.06 909.87 74.00 o 18 0 0 15.87 12.56 20.08 o 20 0 0 331.63 345.28 46.58 o 1 1 0 11360.92 11861.80 85.75 o 3 1 0 17564.59 18409.34 230.88 o 5 1 0 15182.99 15841.09 203.05 o 7 1 0 9219.45 9358.67 99.72 o 9 1 0 1291.36 1186.94 25.76 o 11 1 0 791.35 815.98 24.60 o 13 1 0 224.89 219.06 18.16 o 15 1 0 40.63 26.11 12.76 o 17 1 0 201.93 196.17 22.52 o 19 1 0 2.76 -0.49 15.01 o 21 1 0 245.15 270.45 32.51 o 0 2 0 10164.71 11167.46 177.05 o 2 2 0 43402.67 44399.55 329.34 o 4 2 0 3660.33 3931.74 49.23 o 6 2 0 4041.22 4008.81 46.23 o 8 2 0 88.83 84.83 10.78 o 10 2 0 20.00 13.87 9.01 o 12 2 0 1583.32 1488.32 33.65 o 14 2 0 2148.22 2187.92 43.86 o 16 2 0 618.61 585.94 30.81 o 18 2 0 16.11 22.05 16.52 o 20 2 0 3.10 1.47 16.48 o 1 3 0 27.16 31.32 5.97 o 3 3 0 2026.31 2078.90 25.22 o 5 3 0 3371.26 3172.77 33.77 o 7 3 0 7010.97 6800.49 51.73 o 9 3 0 4753.33 4619.78 47.98 o 11 3 0 302.38 273.53 16.96 o 13 3 0 4.42 4.99 12.19 o 15 3 0 253.59 254.82 23.28 o 17 3 0 103.18 108.78 21.12 o 19 3 0 310.67 343.38 34.31 o 0 4 0 152.63 150.42 14.29 o 2 4 0 1577.00 1541.69 25.36 o 4 4 0 2.77 5.36 6.24 o 6 4 0 103.10 98.62 10.18 o 8 4 0 137.14 132.65 11.97 o 10 4 0 143.25 148.50 14.29 o 12 4 0 239.77 229.47 20.46 o 14 4 0 232.16 233.78 22.04 o 16 4 0 33.20 33.63 19.09 o 18 4 0 77.48 88.35 24.94 o 1 5 0 8.42 16.99 7.58 o 3 5 0 1450.33 1385.33 27.26 o 5 5 0 7819.53 7927.42 112.90 o 7 5 0 7624.18 7802.47 150.39 o 9 5 0 5114.45 5279.91 103.91 o 11 5 0 771.52 772.29 31.41 o 13 5 0 1674.34 1638.80 55.07 o 15 5 0 24.61 25.97 18.34 o 17 5 0 153.09 179.59 29.48 o 0 6 0 43.23 65.01 16.17 o 2 6 0 3235.94 3068.84 43.91 o 4 6 0 990.07 971.36 30.09 o 6 6 0 2190.61 2208.81 42.87 o 8 6 0 73.78 70.75 18.70 o 10 6 0 3938.50 3824.78 79.36 o 12 6 0 1515.41 1504.65 54.49 o 14 6 0 325.60 357.17 32.93 o 16 6 0 231.77 248.46 32.43 o 1 7 0 50.09 45.84 12.66 o 3 7 0 29.85 33.27 11.82 o 5 7 0 3198.57 3201.58 56.94 o 7 7 0 4558.49 4362.52 206.49 o 9 7 0 115.70 111.21 22.33 o 11 7 0 100.47 97.33 23.33 o 13 7 0 44.00 31.21 19.97 o 15 7 0 125.14 154.93 29.64 o 0 8 0 119.08 155.92 25.05 o 2 8 0 357.18 358.57 24.41 o 4 8 0 4566.37 4492.43 85.06 o 6 8 0 526.27 556.78 35.26 o 8 8 0 639.33 632.94 38.56 o 10 8 0 344.68 329.62 32.23 o 12 8 0 651.35 659.35 43.22 o 14 8 0 300.00 321.39 35.91 o 1 9 0 16.85 4.14 16.37 o 3 9 0 149.60 137.60 26.19 o 5 9 0 40.69 56.96 21.21 o 7 9 0 53.27 49.60 20.81 o 9 9 0 5.34 9.15 19.68 o 11 9 0 69.57 81.32 26.82 o 0 10 0 404.17 411.75 48.08 o 2 10 0 651.74 606.65 47.83 o 4 10 0 175.32 172.67 35.71 o 6 10 0 37.42 64.75 25.01 o -21 1 1 7.38 13.27 20.55 o -19 1 1 8.67 -4.68 14.62 o -17 1 1 312.95 294.44 24.39 o -15 1 1 1787.27 1718.13 40.28 o -13 1 1 5544.10 5594.17 64.17 o -11 1 1 11846.33 12232.74 94.40 o -9 1 1 5547.18 5347.96 51.21 o -7 1 1 77.00 89.44 21.90 o -5 1 1 45275.80 46516.41 684.04 o -3 1 1 13642.81 13855.92 134.19 o -1 1 1 19600.74 20963.18 273.92 o 3 1 1 8641.43 9056.22 71.14 o 5 1 1 18667.21 18985.97 276.73 o 7 1 1 573.87 572.76 16.66 o 9 1 1 9.12 10.18 7.99 o 11 1 1 3921.42 4034.80 51.65 o 13 1 1 6421.10 6534.06 91.87 o 15 1 1 1214.46 1274.29 36.45 o 17 1 1 161.28 174.64 20.30 o 19 1 1 184.02 203.03 25.55 o -20 2 1 65.55 90.97 22.04 o -18 2 1 545.10 543.32 31.93 o -16 2 1 263.13 244.63 22.60 o -14 2 1 1069.87 1095.92 31.82 o -12 2 1 254.08 270.84 17.44 o -10 2 1 10639.15 10812.51 74.87 o -8 2 1 1865.13 1886.40 38.35 o -6 2 1 4018.70 3937.23 46.32 o -4 2 1 25725.61 27301.22 441.78 o -2 2 1 8280.98 8487.83 85.73 o 0 2 1 94.34 114.60 12.91 o 2 2 1 319.59 333.83 10.74 o 4 2 1 1174.13 1072.62 18.54 o 6 2 1 9310.53 9326.53 92.90 o 8 2 1 4516.72 4435.38 50.02 o 10 2 1 8170.98 8497.78 81.45 o 12 2 1 1646.37 1641.48 35.90 o 14 2 1 359.80 345.21 22.05 o 16 2 1 2.24 4.00 14.30 o 18 2 1 6.48 13.65 17.47 o 20 2 1 87.45 98.90 26.29 o -19 3 1 0.41 5.33 19.48 o -17 3 1 148.46 182.09 22.85 o -15 3 1 115.64 107.89 18.64 o -13 3 1 582.23 568.11 27.70 o -11 3 1 220.34 189.08 14.67 o -9 3 1 12984.12 13432.81 162.28 o -7 3 1 648.54 662.38 20.54 o -5 3 1 588.58 541.07 12.19 o -3 3 1 3467.96 3583.71 38.49 o -1 3 1 14128.44 14651.37 140.13 o 1 3 1 7052.61 7283.10 82.20 o 3 3 1 13480.27 13752.54 152.10 o 5 3 1 296.09 327.04 13.19 o 7 3 1 71.17 77.90 9.74 o 9 3 1 4.47 1.18 7.88 o 11 3 1 141.68 144.42 15.09 o 13 3 1 934.35 961.50 30.55 o 15 3 1 1082.06 1077.71 39.00 o 17 3 1 299.66 338.49 27.65 o 19 3 1 0.33 -1.74 21.43 o -20 4 1 528.36 593.72 43.06 o -18 4 1 218.89 272.16 31.45 o -16 4 1 2032.87 2102.21 64.55 o -14 4 1 10.65 12.59 15.07 o -12 4 1 592.16 599.09 27.48 o -10 4 1 619.34 610.22 24.69 o -8 4 1 7561.54 7715.32 112.14 o -6 4 1 12182.30 12677.28 195.64 o -4 4 1 21789.50 22929.07 437.13 o -2 4 1 10216.74 11123.43 121.42 o 0 4 1 12244.43 13414.04 116.48 o 2 4 1 79.12 74.31 8.90 o 4 4 1 4497.64 4641.71 45.87 o 6 4 1 4281.63 4169.20 45.50 o 8 4 1 11724.63 12055.00 165.87 o 10 4 1 3925.02 4023.96 93.33 o 12 4 1 2198.91 2119.58 77.94 o 14 4 1 15.44 22.53 14.10 o 16 4 1 368.58 370.08 28.27 o 18 4 1 192.78 233.37 32.31 o -19 5 1 47.10 36.43 23.63 o -17 5 1 23.97 34.74 21.06 o -15 5 1 10.23 0.34 16.93 o -13 5 1 2455.68 2464.53 66.73 o -11 5 1 1006.92 993.45 41.93 o -9 5 1 13.33 12.64 11.04 o -7 5 1 23.23 37.15 8.93 o -5 5 1 3857.83 4069.36 67.01 o -3 5 1 2112.02 2219.23 33.58 o -1 5 1 1968.88 2061.34 32.70 o 1 5 1 753.69 829.65 22.06 o 3 5 1 2.92 8.08 7.65 o 5 5 1 20.52 25.71 8.98 o 7 5 1 1050.25 1089.35 27.25 o 9 5 1 387.67 369.58 19.61 o 11 5 1 208.00 225.96 21.53 o 13 5 1 39.45 38.98 18.83 o 15 5 1 3.27 3.73 17.52 o 17 5 1 47.76 55.39 23.47 o -16 6 1 54.84 80.99 25.06 o -14 6 1 24.53 36.20 20.03 o -12 6 1 859.74 793.75 41.40 o -10 6 1 10.30 3.49 14.37 o -8 6 1 5839.22 5761.18 126.35 o -6 6 1 2922.58 2882.72 55.81 o -4 6 1 3508.95 3618.87 51.83 o -2 6 1 1318.53 1274.37 29.13 o 0 6 1 104.15 129.45 13.64 o 2 6 1 613.54 605.91 24.78 o 4 6 1 5.06 3.26 9.30 o 6 6 1 7129.54 7499.95 96.68 o 8 6 1 26.27 26.15 16.60 o 10 6 1 1297.91 1261.20 47.89 o 12 6 1 16.60 13.76 16.84 o 14 6 1 7.03 3.76 17.55 o 16 6 1 31.60 48.94 22.95 o -15 7 1 155.59 205.11 32.27 o -13 7 1 45.52 52.51 21.44 o -11 7 1 348.87 319.52 31.10 o -9 7 1 137.37 133.21 23.48 o -7 7 1 2028.98 1974.92 75.68 o -5 7 1 2122.26 2024.84 76.77 o -3 7 1 82.62 73.20 13.22 o -1 7 1 3120.30 2973.97 47.46 o 1 7 1 1746.54 1629.40 36.63 o 3 7 1 5846.78 5896.83 72.80 o 5 7 1 53.06 45.85 13.42 o 7 7 1 66.81 60.25 22.26 o 9 7 1 655.53 675.51 38.27 o 11 7 1 336.17 288.68 30.12 o 13 7 1 29.84 33.25 21.12 o 15 7 1 170.43 180.18 35.92 o -14 8 1 10.77 5.54 20.30 o -12 8 1 61.62 52.95 23.20 o -10 8 1 53.27 27.05 19.52 o -8 8 1 1.32 5.39 16.38 o -6 8 1 485.87 492.58 33.75 o -4 8 1 7.82 9.59 15.83 o -2 8 1 897.43 889.60 34.24 o 0 8 1 610.32 605.45 26.31 o 2 8 1 1250.39 1236.19 41.16 o 4 8 1 1131.96 1101.48 38.37 o 6 8 1 40.03 52.79 19.04 o 8 8 1 691.00 611.86 38.24 o 10 8 1 2.18 4.71 17.45 o 12 8 1 76.08 74.08 25.03 o -11 9 1 476.01 537.27 41.24 o -9 9 1 469.39 509.80 45.21 o -7 9 1 441.91 429.79 35.86 o -5 9 1 814.68 788.41 42.91 o -3 9 1 1477.50 1452.00 53.40 o -1 9 1 121.60 126.18 20.72 o 1 9 1 3713.42 3577.30 116.36 o 3 9 1 1615.62 1582.88 55.79 o 5 9 1 1164.27 1220.36 51.66 o 7 9 1 240.32 280.42 31.33 o 9 9 1 221.01 238.53 32.76 o 11 9 1 187.35 215.04 33.36 o -6 10 1 683.24 633.66 43.45 o -4 10 1 3.12 -0.51 19.59 o -2 10 1 134.71 156.46 32.47 o 0 10 1 581.14 600.49 46.69 o 2 10 1 628.61 622.77 48.68 o 4 10 1 330.64 331.52 39.58 o 6 10 1 137.92 177.41 31.96 o -20 0 2 13.44 28.39 27.68 o -18 0 2 96.79 88.27 30.71 o -16 0 2 228.68 214.07 27.30 o -14 0 2 2138.44 2158.30 62.52 o -12 0 2 7249.24 7244.38 98.47 o -10 0 2 6419.97 6032.12 116.72 o -8 0 2 10281.46 10128.76 282.22 o -6 0 2 15677.81 15332.58 232.41 o -4 0 2 60790.91 56833.14 3343.85 o -2 0 2 34742.41 34687.02 432.80 o 0 0 2 3266.75 3454.59 57.31 o 2 0 2 73463.51 64636.52 943.50 o 4 0 2 24538.37 26164.35 482.46 o 6 0 2 1749.70 1772.57 65.14 o 8 0 2 3751.85 3661.10 69.68 o 10 0 2 151.93 154.61 19.65 o 12 0 2 3698.80 3647.69 73.86 o 14 0 2 41.27 37.29 19.89 o 16 0 2 4663.88 4963.28 130.83 o 18 0 2 1910.26 2018.33 71.53 o 20 0 2 941.65 949.55 100.63 o -21 1 2 9.78 9.04 20.06 o -19 1 2 19.79 16.12 17.88 o -17 1 2 271.09 287.84 23.97 o -15 1 2 400.10 399.61 22.57 o -13 1 2 1303.95 1240.37 31.80 o -11 1 2 647.54 632.03 21.54 o -9 1 2 17.87 19.71 7.58 o -7 1 2 12.93 13.68 5.94 o -5 1 2 70639.35 68407.59 1606.96 o -3 1 2 62.35 70.16 6.33 o -1 1 2 13354.69 14087.40 189.85 o 1 1 2 6.17 9.42 3.94 o 3 1 2 94.66 109.24 7.01 o 5 1 2 78.67 102.75 10.59 o 7 1 2 596.62 556.23 16.93 o 9 1 2 7178.97 7380.72 124.91 o 11 1 2 282.93 235.94 16.83 o 13 1 2 13.20 11.07 11.96 o 15 1 2 110.27 94.56 18.36 o 17 1 2 68.18 86.47 18.41 o 19 1 2 381.62 363.37 39.59 o -20 2 2 362.13 358.34 34.34 o -18 2 2 4.84 5.56 15.56 o -16 2 2 38.69 43.63 15.81 o -14 2 2 23.99 13.14 13.26 o -12 2 2 2034.45 2031.70 36.06 o -10 2 2 18037.36 18108.38 170.94 o -8 2 2 456.62 377.47 17.13 o -6 2 2 324.95 295.50 12.86 o -4 2 2 883.52 818.41 22.41 o -2 2 2 862.50 895.25 17.83 o 0 2 2 9160.92 9432.38 49.21 o 2 2 2 18754.23 18977.20 103.64 o 4 2 2 14809.45 15220.99 167.86 o 6 2 2 1323.98 1178.59 22.88 o 8 2 2 3081.06 3462.95 48.75 o 10 2 2 199.35 201.47 15.20 o 12 2 2 131.91 128.12 15.85 o 14 2 2 2037.55 2016.99 49.10 o 16 2 2 509.66 555.08 28.21 o 18 2 2 309.82 319.90 32.15 o 20 2 2 7.77 -1.52 22.58 o -19 3 2 417.14 453.15 36.99 o -17 3 2 1173.81 1247.52 51.39 o -15 3 2 15.72 29.02 14.59 o -13 3 2 1005.32 969.06 33.73 o -11 3 2 33.19 25.52 11.15 o -9 3 2 324.65 312.36 17.15 o -7 3 2 8443.43 8535.36 174.14 o -5 3 2 4937.71 4826.36 60.48 o -3 3 2 15406.46 16038.91 125.88 o -1 3 2 267.14 234.55 10.28 o 1 3 2 3777.24 3579.58 35.98 o 3 3 2 139.45 141.01 9.95 o 7 3 2 1260.97 1160.35 25.46 o 9 3 2 7077.04 7007.78 65.14 o 11 3 2 1663.37 1512.19 34.60 o 13 3 2 842.50 847.16 29.79 o 15 3 2 210.11 196.84 22.55 o 17 3 2 26.19 17.87 18.41 o 19 3 2 166.16 171.17 29.44 o -20 4 2 0.29 7.06 20.46 o -18 4 2 377.77 358.32 34.24 o -16 4 2 492.55 478.81 35.11 o -14 4 2 536.89 491.90 33.41 o -12 4 2 1963.57 1908.18 55.17 o -10 4 2 972.13 960.65 28.51 o -8 4 2 223.11 201.08 13.61 o -6 4 2 1471.17 1490.46 39.33 o -4 4 2 969.51 1071.94 24.58 o -2 4 2 493.59 525.64 15.90 o 0 4 2 34.86 44.90 8.18 o 2 4 2 1170.67 1301.46 25.51 o 4 4 2 1792.17 1908.94 33.72 o 6 4 2 255.95 224.33 14.35 o 8 4 2 234.54 211.49 15.45 o 10 4 2 647.10 646.18 24.30 o 12 4 2 5.99 5.16 12.62 o 14 4 2 1077.99 1071.46 38.96 o 16 4 2 27.53 33.63 17.73 o 18 4 2 0.06 4.33 24.16 o -19 5 2 691.85 732.93 47.03 o -17 5 2 1109.82 1184.33 54.55 o -15 5 2 1716.35 1806.05 61.98 o -13 5 2 97.78 111.18 22.29 o -11 5 2 1769.33 1716.79 98.07 o -9 5 2 53.93 45.42 16.28 o -7 5 2 1296.28 1202.27 40.08 o -5 5 2 3769.10 3250.31 59.80 o -3 5 2 13266.71 13226.35 106.84 o -1 5 2 6677.69 6662.85 71.15 o 1 5 2 615.26 654.52 20.83 o 3 5 2 853.65 850.23 23.90 o 5 5 2 3734.19 3773.01 62.01 o 7 5 2 6261.15 6378.73 95.45 o 9 5 2 5239.45 5281.50 73.54 o 11 5 2 2848.08 2979.03 77.51 o 13 5 2 820.49 856.96 36.02 o 15 5 2 144.90 153.97 27.05 o 17 5 2 52.22 50.58 28.17 o -18 6 2 56.54 78.34 26.56 o -16 6 2 1022.98 1036.45 52.15 o -14 6 2 2137.96 2112.04 68.09 o -12 6 2 515.35 532.17 35.66 o -10 6 2 123.53 112.31 22.19 o -8 6 2 919.12 856.52 38.14 o -6 6 2 6.05 2.67 13.04 o -4 6 2 1771.12 1758.39 32.26 o -2 6 2 1696.61 1650.11 32.98 o 0 6 2 1762.85 1761.40 34.88 o 2 6 2 99.58 84.18 13.25 o 4 6 2 839.61 816.62 26.13 o 6 6 2 7876.62 8183.93 125.96 o 8 6 2 3256.03 3320.61 51.90 o 10 6 2 1194.97 1200.73 39.79 o 12 6 2 43.39 45.05 19.75 o 14 6 2 49.09 51.95 21.47 o 16 6 2 18.62 37.84 24.82 o -15 7 2 0.86 2.89 19.03 o -13 7 2 54.09 69.01 22.74 o -11 7 2 2.56 18.20 17.82 o -9 7 2 415.68 422.62 31.39 o -7 7 2 37.81 31.47 16.94 o -5 7 2 1260.25 1194.15 44.09 o -3 7 2 805.34 802.87 30.79 o -1 7 2 526.25 500.85 23.04 o 1 7 2 47.80 41.73 13.02 o 3 7 2 988.20 941.58 36.16 o 5 7 2 2.64 7.57 11.66 o 7 7 2 96.26 83.66 19.28 o 9 7 2 586.96 564.72 36.53 o 11 7 2 827.56 839.06 44.40 o 13 7 2 292.94 322.32 33.27 o 15 7 2 16.54 14.26 24.05 o -14 8 2 562.44 553.01 42.84 o -12 8 2 861.11 881.94 49.46 o -10 8 2 1389.83 1449.95 57.64 o -8 8 2 1026.17 1034.72 47.42 o -6 8 2 143.88 144.97 24.19 o -4 8 2 56.00 83.45 20.49 o -2 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