#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:57:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181207 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/86/2228683.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_2228683_Fobs loop_ _publ_author_name 'Baughman, Russell G.' 'Shane, Rebecca S.' 'McCormick, James M.' _publ_section_title ; N,N,N',N'-Tetramethylethylenediammonium tetrachloridocobaltate(II) ; _journal_coeditor_code CV2786 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.188 _cell_angle_beta 87.292 _cell_angle_gamma 69.045 _cell_length_a 6.9179 _cell_length_b 8.2866 _cell_length_c 13.4395 _exptl_crystal_F_000 326.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file cv2786Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CoTMEDCl in P-1 BEST LATTS' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.83 _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 1 0 0 584.00 752.33 24.18 o 2 0 0 84.30 141.73 5.00 o 3 0 0 202.58 212.04 7.50 o 4 0 0 608.47 629.92 15.21 o 5 0 0 1749.93 1697.19 28.02 o 6 0 0 305.09 313.35 11.12 o 7 0 0 4.69 5.74 1.26 o -7 1 0 0.03 -0.66 1.26 o -6 1 0 19.82 18.33 1.42 o -5 1 0 205.68 213.96 10.00 o -4 1 0 1117.71 1090.52 21.21 o -3 1 0 56.91 56.83 2.47 o -2 1 0 20.88 17.68 0.82 o -1 1 0 48.88 46.42 2.14 o 0 1 0 2981.00 2876.35 155.55 o 1 1 0 6622.47 6445.01 143.94 o 2 1 0 1996.33 2230.45 21.08 o 3 1 0 35.73 43.60 1.92 o 4 1 0 41.78 49.73 2.41 o 5 1 0 911.39 905.99 20.72 o 6 1 0 724.51 762.04 17.17 o 7 1 0 75.82 88.08 3.51 o -6 2 0 2.43 2.02 1.26 o -5 2 0 0.29 -0.05 1.04 o -4 2 0 68.92 72.21 3.12 o -3 2 0 1477.60 1585.17 24.59 o -2 2 0 3276.49 3422.37 31.96 o -1 2 0 1812.57 1819.01 90.97 o 0 2 0 1329.29 1221.55 89.60 o 1 2 0 120.63 109.13 9.35 o 2 2 0 3459.35 3228.10 29.12 o 3 2 0 2678.74 2798.81 31.19 o 4 2 0 513.94 530.14 14.80 o 5 2 0 20.60 21.51 1.31 o 6 2 0 5.26 4.10 1.15 o 7 2 0 4.90 3.28 1.37 o 8 2 0 167.81 168.24 6.20 o -6 3 0 42.93 46.74 1.97 o -5 3 0 14.12 15.70 1.37 o -4 3 0 4.47 5.74 1.09 o -3 3 0 53.47 48.86 2.36 o -2 3 0 5331.39 5244.33 46.80 o -1 3 0 4624.61 4838.13 250.74 o 0 3 0 478.42 480.53 32.76 o 1 3 0 42.90 42.41 6.11 o 2 3 0 45.45 57.38 2.41 o 3 3 0 7949.23 8757.14 61.22 o 4 3 0 4202.18 4719.44 49.96 o 5 3 0 57.13 56.31 3.01 o 6 3 0 135.78 134.36 4.88 o 7 3 0 1.64 1.15 1.31 o 8 3 0 142.68 162.85 6.69 o -5 4 0 131.33 134.11 6.47 o -4 4 0 28.81 29.72 1.48 o -3 4 0 101.49 91.67 4.00 o -2 4 0 0.90 2.08 1.04 o -1 4 0 2593.43 2548.51 132.89 o 0 4 0 124.26 107.80 2.97 o 1 4 0 320.90 327.04 23.75 o 2 4 0 2.41 4.98 0.88 o 3 4 0 249.51 224.46 10.64 o 4 4 0 1951.71 1845.87 31.19 o 5 4 0 385.25 378.71 15.63 o 6 4 0 19.12 20.46 1.48 o 7 4 0 1.11 2.41 1.42 o 8 4 0 8.76 11.21 1.70 o -4 5 0 196.80 197.25 7.91 o -3 5 0 266.22 258.00 10.45 o -2 5 0 17.02 15.16 1.31 o -1 5 0 0.72 1.94 0.73 o 0 5 0 1083.06 1131.14 80.13 o 1 5 0 1887.35 1832.20 141.20 o 2 5 0 870.90 875.17 21.05 o 3 5 0 312.36 358.99 14.18 o 4 5 0 33.18 32.24 1.75 o 5 5 0 1.59 3.72 1.20 o 6 5 0 402.13 436.51 14.51 o 7 5 0 194.20 210.21 8.89 o 8 5 0 1.78 2.41 1.64 o -3 6 0 399.13 430.50 11.30 o -2 6 0 5.82 5.85 1.42 o -1 6 0 0.81 2.16 0.85 o 0 6 0 10.23 10.31 0.93 o 1 6 0 861.55 846.76 69.46 o 2 6 0 2921.89 2600.57 39.61 o 3 6 0 380.88 334.84 14.25 o 4 6 0 18.89 23.42 1.37 o 5 6 0 31.80 26.38 1.48 o 6 6 0 184.57 191.65 9.39 o 7 6 0 617.24 588.96 13.50 o -2 7 0 225.13 205.30 8.02 o -1 7 0 11.13 14.36 1.16 o 0 7 0 20.53 19.64 2.00 o 1 7 0 99.69 76.72 3.40 o 2 7 0 632.60 671.19 18.36 o 3 7 0 353.63 364.58 13.34 o 4 7 0 10.99 11.49 1.37 o 5 7 0 45.74 50.42 2.57 o 6 7 0 4.19 2.46 1.48 o 7 7 0 44.65 48.11 2.24 o -1 8 0 127.96 128.83 5.56 o 0 8 0 192.89 191.60 15.40 o 1 8 0 73.09 81.48 10.54 o 2 8 0 3.36 2.41 1.42 o 3 8 0 33.75 36.72 1.75 o 4 8 0 185.21 174.94 8.07 o 5 8 0 352.01 349.17 10.24 o 6 8 0 42.48 44.55 2.13 o 1 9 0 109.06 125.65 3.55 o 2 9 0 0.15 1.59 1.42 o 3 9 0 0.01 2.95 1.31 o 4 9 0 2.80 2.95 1.48 o -4 -9 1 86.55 103.96 5.20 o -3 -9 1 2.49 0.93 1.42 o -2 -9 1 64.56 73.43 3.07 o -6 -8 1 18.06 16.36 1.64 o -5 -8 1 20.58 16.20 1.64 o -4 -8 1 64.02 66.04 2.85 o -3 -8 1 4.71 5.36 1.31 o -2 -8 1 48.35 51.84 2.41 o -1 -8 1 86.87 92.99 10.30 o 0 -8 1 119.11 117.09 9.51 o 1 -8 1 63.59 67.49 4.93 o -7 -7 1 200.20 222.18 7.30 o -6 -7 1 179.72 193.45 8.01 o -5 -7 1 9.64 9.08 1.42 o -4 -7 1 212.58 226.73 10.33 o -3 -7 1 325.96 342.04 12.17 o -2 -7 1 259.25 305.32 11.88 o -1 -7 1 273.56 275.64 8.27 o 0 -7 1 30.91 33.01 1.64 o 1 -7 1 473.61 480.56 34.75 o 2 -7 1 318.83 297.28 8.86 o -7 -6 1 31.03 32.45 1.97 o -6 -6 1 120.98 133.28 5.15 o -5 -6 1 86.94 84.33 3.73 o -4 -6 1 124.21 108.22 4.88 o -3 -6 1 601.54 550.57 17.37 o -2 -6 1 79.28 76.34 3.73 o -1 -6 1 557.90 500.10 45.74 o 0 -6 1 86.60 90.14 4.03 o 1 -6 1 167.86 135.99 11.01 o 2 -6 1 400.96 383.31 12.19 o 3 -6 1 126.10 132.50 4.55 o -7 -5 1 89.02 104.42 4.22 o -6 -5 1 6.82 9.30 1.37 o -5 -5 1 7.12 12.25 1.26 o -4 -5 1 11.56 13.18 1.26 o -3 -5 1 462.44 497.93 16.45 o -2 -5 1 198.91 190.34 7.10 o -1 -5 1 674.76 697.48 60.03 o 0 -5 1 69.41 76.78 2.57 o 1 -5 1 11.21 12.90 0.83 o 2 -5 1 140.81 150.94 5.82 o 3 -5 1 406.95 397.81 12.30 o 4 -5 1 139.61 129.85 6.47 o -8 -4 1 254.25 238.11 8.13 o -7 -4 1 0.60 0.77 1.42 o -6 -4 1 0.34 -0.88 1.26 o -5 -4 1 266.16 258.27 12.77 o -4 -4 1 330.87 299.73 13.58 o -3 -4 1 2136.86 1948.68 28.83 o -2 -4 1 115.68 101.43 4.34 o -1 -4 1 1649.57 1618.42 121.96 o 0 -4 1 3642.90 3344.29 237.14 o 1 -4 1 0.02 -0.35 0.64 o 2 -4 1 540.65 538.57 16.81 o 3 -4 1 363.47 375.26 13.40 o 4 -4 1 184.14 181.28 8.29 o 5 -4 1 494.22 502.51 10.93 o -8 -3 1 78.07 82.65 3.23 o -7 -3 1 71.22 80.84 3.61 o -6 -3 1 149.57 149.54 5.98 o -5 -3 1 6.05 10.23 1.15 o -4 -3 1 388.87 439.56 14.50 o -3 -3 1 733.82 831.68 17.19 o -2 -3 1 965.42 1059.21 17.14 o -1 -3 1 158.93 149.66 4.63 o 0 -3 1 216.23 209.69 5.46 o 1 -3 1 2849.28 2894.80 222.65 o 2 -3 1 164.10 188.12 9.18 o 3 -3 1 255.30 231.86 7.98 o 4 -3 1 118.91 116.65 4.88 o 5 -3 1 420.30 373.81 10.64 o 6 -3 1 161.43 156.05 6.14 o -8 -2 1 3.98 4.76 1.53 o -7 -2 1 78.50 78.93 3.23 o -6 -2 1 191.37 189.13 9.39 o -5 -2 1 8.12 9.85 1.20 o -4 -2 1 980.50 1051.52 22.40 o -3 -2 1 125.09 129.69 4.78 o -2 -2 1 966.74 1001.39 15.17 o -1 -2 1 1858.56 1767.07 131.95 o 0 -2 1 75.80 83.24 11.10 o 1 -2 1 2985.24 3066.47 266.75 o 2 -2 1 1409.13 1560.81 21.24 o 3 -2 1 758.80 777.15 17.90 o 4 -2 1 0.45 1.75 0.93 o 5 -2 1 143.84 132.66 4.83 o 6 -2 1 86.63 90.50 3.56 o -7 -1 1 28.45 30.21 1.53 o -6 -1 1 61.28 58.27 2.85 o -5 -1 1 1810.06 1861.89 30.81 o -4 -1 1 439.12 491.07 14.31 o -3 -1 1 80.24 99.50 3.90 o -2 -1 1 5560.63 6150.66 39.00 o -1 -1 1 604.21 550.06 34.51 o 0 -1 1 1489.18 1625.78 9.02 o 1 -1 1 2296.66 2432.38 206.18 o 2 -1 1 540.03 665.04 11.78 o 3 -1 1 3424.01 3148.92 31.39 o 4 -1 1 1562.40 1594.96 26.13 o 5 -1 1 40.81 43.58 1.92 o 6 -1 1 245.12 243.76 8.90 o 7 -1 1 103.96 94.52 3.40 o -7 0 1 18.43 18.22 1.42 o -6 0 1 85.35 90.52 3.73 o -5 0 1 169.91 171.16 6.26 o -4 0 1 1109.27 1154.57 20.76 o -3 0 1 118.58 124.15 6.05 o -2 0 1 2152.96 2536.23 20.70 o -1 0 1 1363.18 1378.20 15.47 o 1 0 1 1386.39 1525.01 37.31 o 2 0 1 2.32 4.76 0.49 o 3 0 1 32.33 48.63 2.19 o 4 0 1 2038.11 2076.88 28.20 o 5 0 1 207.08 219.30 10.17 o 6 0 1 113.40 123.96 4.55 o 7 0 1 48.25 52.55 2.30 o -7 1 1 30.72 27.20 1.59 o -6 1 1 36.59 36.07 1.97 o -5 1 1 104.12 89.59 3.84 o -4 1 1 0.14 0.49 0.93 o -3 1 1 146.10 150.00 7.42 o -2 1 1 3.90 1.97 0.60 o -1 1 1 4226.96 4602.83 134.90 o 0 1 1 3765.80 3284.91 108.21 o 1 1 1 124.56 98.71 5.68 o 2 1 1 3444.36 3843.38 26.49 o 3 1 1 12.73 18.44 0.71 o 4 1 1 385.22 433.46 12.35 o 5 1 1 346.93 332.92 12.58 o 6 1 1 800.28 821.44 17.92 o 7 1 1 22.67 18.82 1.48 o -6 2 1 109.84 100.90 3.84 o -5 2 1 0.69 -0.27 1.09 o -4 2 1 0.18 0.22 0.93 o -3 2 1 4.87 5.85 0.93 o -2 2 1 1575.17 1748.09 22.61 o -1 2 1 2981.67 3099.21 177.97 o 0 2 1 316.22 316.46 5.60 o 1 2 1 1243.12 1329.34 96.02 o 2 2 1 4181.28 4105.11 32.59 o 3 2 1 83.97 86.07 3.40 o 4 2 1 1162.77 1141.60 20.78 o 5 2 1 634.44 616.38 17.58 o 6 2 1 334.21 332.53 12.18 o 7 2 1 581.03 566.71 13.17 o 8 2 1 37.62 40.88 1.81 o -6 3 1 357.61 350.55 9.08 o -5 3 1 15.18 13.62 1.31 o -4 3 1 181.85 175.87 6.43 o -3 3 1 88.79 87.06 4.00 o -2 3 1 113.34 94.04 4.12 o -1 3 1 315.51 330.32 7.36 o 0 3 1 788.35 838.32 29.09 o 1 3 1 1291.47 1335.73 22.56 o 2 3 1 1019.68 1095.02 17.99 o 3 3 1 675.23 684.55 16.00 o 4 3 1 153.20 153.67 6.05 o 5 3 1 392.45 393.55 15.20 o 6 3 1 24.49 23.04 1.48 o 7 3 1 234.75 243.65 9.18 o 8 3 1 247.07 264.56 7.80 o -5 4 1 132.17 125.18 4.55 o -4 4 1 199.02 196.57 9.17 o -3 4 1 46.48 44.90 2.24 o -2 4 1 525.35 579.76 17.15 o -1 4 1 10.12 8.59 0.74 o 0 4 1 51.39 52.67 1.86 o 1 4 1 59.62 75.11 6.14 o 2 4 1 387.02 371.50 11.82 o 3 4 1 1187.84 1220.20 22.59 o 4 4 1 866.33 828.45 20.81 o 5 4 1 371.59 418.86 15.57 o 6 4 1 5.39 4.38 1.37 o 7 4 1 87.13 89.69 3.89 o 8 4 1 25.26 21.07 1.75 o -4 5 1 318.80 301.23 10.02 o -3 5 1 156.91 160.13 5.93 o -2 5 1 164.63 157.26 6.42 o -1 5 1 22.13 20.64 1.50 o 0 5 1 75.78 83.11 3.32 o 1 5 1 76.01 85.48 2.56 o 2 5 1 1656.42 1760.44 28.97 o 3 5 1 638.69 590.17 17.83 o 4 5 1 80.48 81.94 3.51 o 5 5 1 814.09 792.24 21.02 o 6 5 1 181.49 177.13 6.42 o 7 5 1 47.31 51.02 2.35 o 8 5 1 98.36 94.95 3.51 o -4 6 1 27.45 25.61 1.75 o -3 6 1 110.04 125.07 4.77 o -2 6 1 367.20 380.46 13.06 o -1 6 1 82.74 80.36 6.22 o 0 6 1 0.49 1.22 1.94 o 1 6 1 256.03 246.35 23.84 o 2 6 1 1.02 6.67 1.42 o 3 6 1 259.75 219.19 8.04 o 4 6 1 13.01 12.75 1.31 o 5 6 1 9.98 11.32 1.26 o 6 6 1 652.75 632.34 15.57 o 7 6 1 2.12 4.98 1.59 o -2 7 1 47.25 51.35 2.19 o -1 7 1 85.30 77.93 2.50 o 0 7 1 59.59 57.14 5.67 o 1 7 1 127.27 114.44 4.80 o 2 7 1 267.15 248.94 8.58 o 3 7 1 72.80 67.93 2.90 o 4 7 1 4.68 4.59 1.26 o 5 7 1 1.16 2.35 1.20 o 6 7 1 151.40 177.61 7.84 o 7 7 1 88.55 107.37 4.05 o -1 8 1 6.63 4.59 1.24 o 0 8 1 142.58 153.82 3.99 o 1 8 1 182.53 180.30 19.05 o 2 8 1 9.79 8.37 1.42 o 3 8 1 0.48 0.44 1.26 o 4 8 1 180.82 149.63 5.49 o 5 8 1 27.00 28.78 1.75 o 6 8 1 176.24 172.40 7.30 o 1 9 1 112.87 123.01 3.95 o 2 9 1 7.85 5.52 1.59 o 3 9 1 25.65 22.65 1.64 o 4 9 1 119.08 131.88 6.14 o -5 -8 2 86.00 76.85 3.18 o -4 -8 2 132.94 138.39 6.85 o -3 -8 2 96.03 92.76 3.89 o -2 -8 2 0.61 1.04 1.53 o -1 -8 2 49.84 47.84 2.46 o 0 -8 2 0.83 1.07 0.97 o -6 -7 2 379.28 437.92 10.85 o -5 -7 2 47.35 55.02 2.13 o -4 -7 2 1.50 1.70 1.31 o -3 -7 2 314.77 332.92 12.17 o -2 -7 2 115.39 126.05 5.26 o -1 -7 2 183.15 189.21 14.77 o 0 -7 2 81.40 70.77 4.77 o 1 -7 2 11.05 14.07 2.41 o 2 -7 2 24.33 23.53 1.75 o -7 -6 2 233.90 202.95 7.69 o -6 -6 2 66.55 62.60 2.52 o -5 -6 2 5.59 3.99 1.26 o -4 -6 2 0.10 2.63 1.26 o -3 -6 2 47.37 50.98 2.30 o -2 -6 2 272.90 248.89 11.78 o -1 -6 2 31.49 30.68 1.10 o 0 -6 2 0.98 1.64 0.93 o 1 -6 2 23.05 27.27 2.35 o 2 -6 2 1.73 3.56 1.42 o 3 -6 2 3.03 7.17 1.42 o -7 -5 2 247.79 253.64 9.12 o -6 -5 2 391.11 404.92 13.07 o -5 -5 2 369.79 376.59 13.84 o -4 -5 2 16.26 18.88 1.31 o -3 -5 2 263.98 306.58 13.11 o -2 -5 2 1049.17 1139.25 24.37 o -1 -5 2 432.61 428.63 20.67 o 0 -5 2 403.02 369.27 13.02 o 1 -5 2 365.82 329.16 11.78 o 2 -5 2 122.18 105.46 4.44 o 3 -5 2 21.03 26.21 1.53 o 4 -5 2 2.85 3.17 1.31 o -8 -4 2 19.48 21.67 1.97 o -7 -4 2 160.19 169.36 5.76 o -6 -4 2 13.05 15.48 1.42 o -5 -4 2 177.27 172.31 6.65 o -4 -4 2 932.34 862.61 21.99 o -3 -4 2 367.90 337.62 12.50 o -2 -4 2 3526.49 3061.56 35.00 o -1 -4 2 102.87 104.38 5.08 o 0 -4 2 314.04 295.30 8.01 o 1 -4 2 526.28 487.69 41.94 o 2 -4 2 4.26 1.97 1.15 o 3 -4 2 159.00 162.58 6.20 o 4 -4 2 6.65 6.78 1.31 o 5 -4 2 10.85 9.85 1.53 o -8 -3 2 209.59 207.56 7.69 o -7 -3 2 6.02 9.35 1.59 o -6 -3 2 2.17 2.52 1.31 o -5 -3 2 162.94 167.18 6.43 o -4 -3 2 1425.29 1542.85 27.70 o -3 -3 2 1496.63 1601.27 24.10 o -2 -3 2 24.09 29.62 1.70 o -1 -3 2 65.78 72.39 3.10 o 0 -3 2 130.22 132.63 10.64 o 1 -3 2 64.25 60.91 2.03 o 2 -3 2 333.47 333.29 11.88 o 3 -3 2 9.59 10.18 1.15 o 4 -3 2 1.55 0.60 1.26 o 5 -3 2 107.77 99.75 3.89 o 6 -3 2 9.93 11.60 1.42 o -8 -2 2 84.53 92.24 3.51 o -7 -2 2 264.04 258.61 9.90 o -6 -2 2 2.86 1.75 1.37 o -5 -2 2 304.97 344.51 15.11 o -4 -2 2 1654.73 1681.02 27.71 o -3 -2 2 4135.17 4241.05 37.71 o -2 -2 2 2960.21 2776.91 26.09 o -1 -2 2 905.94 900.92 48.92 o 0 -2 2 552.58 600.07 17.51 o 1 -2 2 1812.19 1973.81 213.99 o 2 -2 2 312.04 301.90 9.84 o 3 -2 2 323.43 360.68 12.42 o 4 -2 2 748.65 679.22 17.60 o 5 -2 2 18.17 22.21 1.42 o 6 -2 2 0.05 2.46 1.20 o -7 -1 2 83.81 90.17 3.34 o -6 -1 2 389.16 400.93 13.18 o -5 -1 2 48.39 53.06 2.41 o -4 -1 2 1420.43 1631.73 28.62 o -3 -1 2 646.33 734.56 14.76 o -2 -1 2 379.38 420.26 8.94 o -1 -1 2 3709.64 3494.36 130.89 o 0 -1 2 3185.94 2954.45 261.62 o 1 -1 2 8290.95 8294.85 95.33 o 2 -1 2 494.68 527.32 11.01 o 3 -1 2 6.93 5.58 0.82 o 4 -1 2 535.14 499.26 15.54 o 5 -1 2 109.01 122.16 4.82 o 6 -1 2 38.59 34.98 1.64 o 7 -1 2 10.40 9.03 1.42 o -7 0 2 58.79 68.11 2.63 o -6 0 2 316.85 344.10 11.40 o -5 0 2 2093.64 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