#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207796.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_2207796_Fobs loop_ _publ_author_name 'Meghdadi, Soraia' 'Mahmoudkhani, Amir H.' _publ_section_title ; [N,N'-Bis(1-benzoylethylidene)propylenediiminato(2--)]dipyrrolidinecobalt(III) perchlorate ; _journal_coeditor_code HK6064 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m69 _journal_page_last m71 _journal_volume 62 _journal_year 2006 _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 101.030 _cell_angle_gamma 90.000 _cell_length_a 9.323 _cell_length_b 13.355 _cell_length_c 25.701 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.8176 _[local]_cod_data_source_file hk6064Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cobalt Complex P 21/c (#' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.41 _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 2 0 0 9528.52 8100.08 856.21 o 3 0 0 25.20 21.02 11.37 o 4 0 0 10991.23 10025.96 174.15 o 5 0 0 999.51 1065.63 52.43 o 6 0 0 11171.72 11322.22 259.86 o 7 0 0 221.43 253.59 50.20 o 8 0 0 416.81 475.34 68.20 o 9 0 0 1147.74 1049.13 81.39 o 10 0 0 1258.86 1097.63 137.87 o 11 0 0 124.28 234.81 129.46 o 2 1 0 634.70 565.31 31.16 o 3 1 0 37.69 24.51 7.90 o 4 1 0 4394.09 4326.01 62.08 o 5 1 0 85.72 72.72 13.44 o 6 1 0 6175.89 6205.28 98.28 o 7 1 0 759.28 696.65 33.64 o 8 1 0 686.74 648.00 43.78 o 9 1 0 286.82 374.47 63.17 o 10 1 0 1008.33 1005.15 105.97 o 11 1 0 4.90 206.25 155.48 o 0 2 0 64153.63 10381.64 10757.19 o 1 2 0 20422.31 16552.27 2711.39 o 2 2 0 3660.23 3503.30 53.23 o 3 2 0 756.80 648.56 19.41 o 4 2 0 235.62 222.48 19.02 o 5 2 0 1419.64 1297.87 28.65 o 6 2 0 2035.38 2107.61 42.66 o 7 2 0 3266.73 3196.55 66.93 o 8 2 0 54.10 55.32 51.31 o 9 2 0 682.53 681.66 95.67 o 10 2 0 26.36 -57.11 101.22 o 11 2 0 18.80 30.51 165.00 o 1 3 0 79.41 100.42 8.86 o 2 3 0 9711.97 9656.35 200.41 o 3 3 0 368.26 304.08 17.50 o 4 3 0 866.66 1014.18 27.10 o 5 3 0 6253.14 6274.96 122.83 o 6 3 0 2358.72 2293.97 46.13 o 7 3 0 1809.22 1925.88 46.68 o 8 3 0 463.15 366.52 38.92 o 9 3 0 1471.69 1751.12 119.85 o 0 4 0 1814.68 1785.97 46.76 o 1 4 0 13456.20 12475.93 200.08 o 2 4 0 3065.67 3171.41 103.37 o 3 4 0 35.83 16.01 16.22 o 4 4 0 14.86 -14.56 17.86 o 5 4 0 2885.20 2605.39 53.14 o 6 4 0 30.57 20.45 23.10 o 7 4 0 2030.28 2088.14 72.93 o 8 4 0 210.28 165.60 34.10 o 9 4 0 854.13 857.27 51.09 o 10 4 0 6.14 -66.63 101.22 o 1 5 0 680.94 708.55 19.77 o 2 5 0 1111.47 1050.56 32.76 o 3 5 0 885.31 974.89 31.58 o 4 5 0 52.92 55.20 20.51 o 5 5 0 121.33 136.02 20.83 o 6 5 0 1848.35 2011.56 65.16 o 7 5 0 229.72 245.20 34.63 o 8 5 0 573.61 828.61 78.61 o 9 5 0 459.14 423.85 69.39 o 10 5 0 514.33 606.59 105.45 o 0 6 0 42035.03 42282.74 1678.54 o 1 6 0 7522.04 7926.71 135.99 o 2 6 0 19360.86 19286.68 343.31 o 3 6 0 799.01 873.18 32.20 o 4 6 0 5112.53 4844.34 86.93 o 5 6 0 607.90 596.41 31.59 o 6 6 0 5529.43 6063.44 110.06 o 7 6 0 260.62 283.87 64.99 o 8 6 0 3086.66 3009.83 123.84 o 9 6 0 61.05 177.31 91.18 o 10 6 0 242.18 341.60 102.97 o 1 7 0 9975.75 10488.54 250.79 o 2 7 0 77.37 63.29 17.19 o 3 7 0 554.13 583.58 24.34 o 4 7 0 1394.02 1407.10 41.80 o 5 7 0 2838.47 3053.99 73.23 o 6 7 0 2359.39 2465.65 135.06 o 7 7 0 1079.68 1020.89 75.79 o 8 7 0 360.70 293.54 49.66 o 9 7 0 219.88 210.27 73.60 o 10 7 0 885.41 831.53 159.29 o 0 8 0 747.93 718.65 43.50 o 1 8 0 5298.84 4776.60 103.07 o 2 8 0 1408.27 1364.01 44.52 o 3 8 0 4334.96 4632.18 114.92 o 4 8 0 762.09 826.05 62.17 o 5 8 0 812.32 911.17 41.83 o 6 8 0 205.32 239.15 40.63 o 7 8 0 778.21 880.20 154.53 o 8 8 0 500.79 485.44 70.25 o 9 8 0 203.61 106.55 73.00 o 1 9 0 116.23 140.59 20.91 o 2 9 0 36.44 12.10 25.77 o 3 9 0 127.18 115.13 21.61 o 4 9 0 2032.46 2222.90 59.60 o 5 9 0 2802.61 2987.08 109.78 o 6 9 0 389.94 412.87 55.95 o 7 9 0 2005.32 2027.75 92.89 o 8 9 0 244.61 244.43 67.01 o 9 9 0 81.03 47.77 122.10 o 0 10 0 1305.76 1249.75 118.35 o 1 10 0 4704.00 4667.98 93.04 o 2 10 0 605.72 603.01 32.89 o 3 10 0 384.56 455.00 27.76 o 4 10 0 9.43 27.88 43.76 o 5 10 0 77.23 58.40 29.31 o 6 10 0 153.73 176.62 45.20 o 7 10 0 468.34 471.45 54.64 o 8 10 0 239.85 264.28 70.22 o 1 11 0 113.33 126.87 28.87 o 2 11 0 384.84 367.31 34.78 o 3 11 0 4.05 0.89 26.83 o 4 11 0 1517.25 1512.44 50.26 o 5 11 0 134.02 102.33 49.42 o 6 11 0 365.16 333.50 51.00 o 7 11 0 478.92 357.63 60.68 o 8 11 0 201.50 242.11 84.59 o 0 12 0 4262.34 4590.21 161.52 o 1 12 0 100.78 72.03 33.63 o 2 12 0 3690.76 3761.28 136.91 o 3 12 0 14.17 23.69 40.60 o 4 12 0 611.21 697.63 56.29 o 5 12 0 104.86 117.19 48.36 o 6 12 0 1655.16 1702.30 139.17 o 7 12 0 70.63 106.81 116.25 o 1 13 0 799.56 634.03 47.58 o 2 13 0 49.27 85.39 53.14 o 3 13 0 369.74 346.38 48.87 o 4 13 0 1109.50 1158.01 67.10 o 5 13 0 162.09 150.71 69.55 o 6 13 0 300.55 308.62 83.80 o 0 14 0 263.73 250.67 62.15 o 1 14 0 2541.66 2435.60 100.99 o 2 14 0 712.62 679.34 57.87 o 3 14 0 940.76 932.65 86.77 o 4 14 0 262.95 259.51 61.79 o 5 14 0 597.03 446.45 79.46 o 1 15 0 250.11 218.05 56.31 o 2 15 0 113.50 154.70 67.69 o 3 15 0 74.97 97.95 94.56 o 4 15 0 148.90 158.18 124.30 o 0 16 0 212.34 167.47 113.28 o 1 16 0 504.33 502.12 74.11 o 2 16 0 406.52 362.78 68.66 o -11 1 1 12.45 28.56 145.96 o -10 1 1 59.94 116.17 82.25 o -9 1 1 8.38 72.82 40.76 o -8 1 1 744.65 783.36 54.76 o -7 1 1 637.33 645.22 32.02 o -6 1 1 1404.79 1554.38 38.33 o -5 1 1 1013.56 1001.18 26.22 o -4 1 1 2.34 -12.12 12.12 o -3 1 1 1507.20 1556.61 26.63 o -2 1 1 5207.17 4819.28 138.35 o 0 1 1 6.58 -3.96 3.96 o 1 1 1 22.71 21.77 5.24 o 2 1 1 2075.86 1894.33 56.46 o 3 1 1 12628.71 12227.71 197.05 o 4 1 1 427.74 422.82 15.52 o 5 1 1 1212.70 1337.22 27.86 o 6 1 1 591.75 656.86 25.86 o 7 1 1 1111.48 1142.63 36.61 o 8 1 1 414.68 457.02 38.18 o 9 1 1 2196.50 2168.83 74.19 o 10 1 1 212.73 138.00 75.00 o 11 1 1 202.89 517.84 164.05 o -11 2 1 89.14 159.29 126.60 o -10 2 1 682.68 513.22 101.70 o -9 2 1 506.72 577.72 51.85 o -8 2 1 563.61 579.32 51.45 o -7 2 1 690.65 684.67 32.94 o -6 2 1 254.24 259.96 20.02 o -5 2 1 264.53 202.76 15.85 o -4 2 1 1463.37 1413.78 34.78 o -3 2 1 5210.66 4903.95 73.14 o -2 2 1 31127.92 29041.88 376.03 o -1 2 1 5476.41 4423.88 932.30 o 0 2 1 9329.67 2091.11 841.11 o 1 2 1 28.93 28.76 14.14 o 2 2 1 12888.09 12164.55 284.66 o 3 2 1 3919.08 3606.97 54.79 o 4 2 1 504.39 470.74 17.01 o 5 2 1 3561.86 3582.76 62.54 o 6 2 1 305.03 327.32 29.01 o 7 2 1 286.59 283.91 25.56 o 8 2 1 467.06 473.32 55.28 o 9 2 1 251.34 365.98 59.75 o 10 2 1 1.87 -25.07 104.08 o -11 3 1 50.99 -45.79 111.15 o -9 3 1 86.03 97.06 111.95 o -8 3 1 168.78 56.78 32.51 o -7 3 1 119.96 106.88 26.87 o -6 3 1 5265.13 5341.72 91.16 o -5 3 1 1802.83 2061.80 49.54 o -4 3 1 53.38 32.15 24.75 o -3 3 1 898.00 859.89 29.89 o -2 3 1 920.35 915.57 25.14 o -1 3 1 840.81 834.05 32.48 o 0 3 1 4922.54 4742.54 72.28 o 1 3 1 2069.20 2058.49 44.11 o 2 3 1 1050.00 1025.64 33.81 o 3 3 1 2329.59 2492.87 52.43 o 4 3 1 535.31 592.24 32.59 o 5 3 1 0.87 25.61 18.87 o 6 3 1 228.54 290.52 20.45 o 7 3 1 242.26 297.38 24.08 o 8 3 1 13.77 -8.16 29.80 o 9 3 1 199.10 264.67 111.43 o -10 4 1 139.55 241.79 108.52 o -9 4 1 199.88 227.71 39.62 o -8 4 1 5.56 -3.52 43.92 o -7 4 1 256.35 290.64 24.84 o -6 4 1 2376.67 2403.31 59.66 o -5 4 1 3214.02 3472.24 82.60 o -4 4 1 1373.78 1286.01 37.25 o -3 4 1 77.25 84.25 19.53 o -2 4 1 4548.38 4392.61 90.53 o -1 4 1 324.63 286.58 14.76 o 0 4 1 18391.88 17278.25 228.51 o 1 4 1 2273.75 2195.60 38.68 o 2 4 1 248.98 237.34 14.92 o 3 4 1 1.88 12.52 16.08 o 4 4 1 377.57 427.72 21.78 o 5 4 1 339.48 371.49 24.02 o 6 4 1 3543.17 3420.71 91.37 o 7 4 1 655.04 668.29 36.52 o 8 4 1 126.27 76.13 43.45 o 9 4 1 501.05 447.10 46.90 o 10 4 1 98.45 212.91 115.18 o -10 5 1 0.12 108.65 120.58 o -9 5 1 75.55 79.47 57.71 o -8 5 1 49.87 42.32 64.78 o -7 5 1 305.18 313.45 43.80 o -6 5 1 642.65 626.26 41.82 o -5 5 1 391.50 390.45 38.41 o -4 5 1 99.97 146.48 23.07 o -3 5 1 3478.58 3787.15 142.16 o -2 5 1 1700.62 1987.36 55.81 o -1 5 1 137.87 142.90 14.72 o 0 5 1 0.49 -8.74 19.30 o 1 5 1 5776.45 6177.05 92.22 o 2 5 1 302.08 336.40 20.65 o 3 5 1 631.11 708.46 31.45 o 4 5 1 702.94 739.57 27.72 o 5 5 1 917.46 1093.04 36.96 o 6 5 1 1483.00 1564.90 48.87 o 7 5 1 444.21 445.38 38.29 o 8 5 1 92.28 137.75 62.70 o 9 5 1 537.33 460.98 110.49 o 10 5 1 60.00 167.85 132.95 o -10 6 1 17.31 46.98 127.08 o -9 6 1 112.86 119.30 78.75 o -8 6 1 0.29 -35.89 58.99 o -7 6 1 36.25 -45.05 45.05 o -6 6 1 17.92 -4.19 33.64 o -5 6 1 164.20 153.02 29.73 o -4 6 1 69.93 27.39 22.82 o -3 6 1 92.19 136.07 24.50 o -2 6 1 152.08 209.12 16.25 o -1 6 1 1390.77 1278.86 38.39 o 0 6 1 492.85 493.67 21.46 o 1 6 1 38.27 9.60 14.86 o 2 6 1 4950.32 5228.94 115.65 o 3 6 1 816.81 947.58 43.38 o 4 6 1 1.87 5.88 17.47 o 5 6 1 9.54 -15.36 22.77 o 6 6 1 0.03 -12.45 29.72 o 7 6 1 229.87 272.04 60.98 o 8 6 1 174.07 139.81 49.44 o 9 6 1 126.68 152.72 51.36 o 10 6 1 43.07 20.91 172.93 o -10 7 1 31.28 -27.80 79.18 o -9 7 1 209.88 65.34 71.90 o -8 7 1 182.19 198.60 72.31 o -7 7 1 6.69 -2.27 50.28 o -6 7 1 492.56 561.54 43.84 o -5 7 1 224.96 202.54 30.33 o -4 7 1 6.99 -23.04 23.04 o -3 7 1 8.18 30.34 16.27 o -2 7 1 382.81 380.92 41.98 o -1 7 1 4530.93 4894.39 176.96 o 0 7 1 813.47 870.93 28.51 o 1 7 1 191.39 249.18 38.33 o 2 7 1 727.32 748.37 28.13 o 3 7 1 1024.17 947.81 31.70 o 4 7 1 630.47 647.81 37.36 o 5 7 1 1221.19 1299.40 50.51 o 6 7 1 10.84 5.00 25.83 o 7 7 1 1383.98 1282.30 66.86 o 8 7 1 186.04 192.13 52.51 o 9 7 1 1080.39 900.43 87.06 o 10 7 1 37.55 216.08 165.63 o -9 8 1 325.51 432.03 81.49 o -8 8 1 3.59 47.04 64.35 o -7 8 1 1064.83 1085.80 68.39 o -6 8 1 195.11 119.41 48.25 o -5 8 1 368.96 450.44 36.01 o -4 8 1 624.93 609.19 41.84 o -3 8 1 448.85 386.46 34.98 o -2 8 1 245.07 317.59 20.38 o -1 8 1 968.54 870.39 30.50 o 0 8 1 191.77 232.18 20.78 o 1 8 1 2072.44 2171.58 69.45 o 2 8 1 197.84 220.41 30.28 o 3 8 1 37.14 2.96 20.96 o 4 8 1 73.36 79.43 27.69 o 5 8 1 2498.98 2761.84 71.85 o 6 8 1 69.42 54.29 36.57 o 7 8 1 624.90 590.32 67.55 o 8 8 1 4.17 102.75 50.21 o 9 8 1 17.18 54.98 75.18 o -9 9 1 75.26 91.00 72.15 o -8 9 1 32.87 -48.72 61.32 o -7 9 1 155.46 165.26 54.36 o -6 9 1 634.86 696.64 90.64 o -5 9 1 421.36 392.58 44.06 o -4 9 1 338.84 336.30 39.12 o -3 9 1 22.46 40.48 26.23 o -2 9 1 135.46 141.99 22.23 o -1 9 1 103.81 96.53 27.57 o 0 9 1 1214.64 1284.31 42.84 o 1 9 1 408.98 392.21 38.86 o 2 9 1 386.24 366.18 27.57 o 3 9 1 425.62 436.07 28.10 o 4 9 1 7.58 5.48 32.12 o 5 9 1 41.67 25.63 38.22 o 6 9 1 1672.84 1727.85 104.81 o 7 9 1 13.03 47.11 77.90 o 8 9 1 53.06 -37.32 109.55 o 9 9 1 18.17 144.39 123.43 o -8 10 1 246.02 204.33 135.52 o -7 10 1 524.57 553.21 63.87 o -6 10 1 1946.24 2139.00 105.18 o -5 10 1 1850.00 1859.78 82.88 o -4 10 1 111.74 74.32 28.82 o -3 10 1 59.97 54.39 28.84 o -2 10 1 5644.03 5876.58 112.20 o -1 10 1 33.26 17.78 29.33 o 0 10 1 1911.32 1919.54 54.56 o 1 10 1 733.22 651.45 36.82 o 2 10 1 983.99 1047.89 44.40 o 3 10 1 38.73 -9.18 23.29 o 4 10 1 371.54 322.52 21.94 o 5 10 1 288.40 211.77 48.55 o 6 10 1 13.21 43.50 81.52 o 7 10 1 61.79 -4.68 48.71 o 8 10 1 401.78 279.54 78.77 o -8 11 1 11.59 48.20 85.57 o -7 11 1 352.62 326.68 74.61 o -6 11 1 60.96 139.38 101.79 o -5 11 1 112.64 109.99 44.25 o -4 11 1 218.27 207.89 37.66 o -3 11 1 36.42 -5.44 31.17 o -2 11 1 7.45 30.39 27.47 o -1 11 1 455.24 435.61 38.45 o 0 11 1 404.76 349.55 31.37 o 1 11 1 10.66 34.59 29.20 o 2 11 1 321.59 302.08 30.30 o 3 11 1 197.73 158.66 32.96 o 4 11 1 5.75 48.85 57.97 o 5 11 1 733.31 746.09 82.50 o 6 11 1 807.47 785.55 61.13 o 7 11 1 63.87 87.25 84.91 o 8 11 1 12.94 32.42 197.05 o -7 12 1 295.71 199.80 100.32 o -6 12 1 9.63 -61.56 61.56 o -5 12 1 104.31 127.63 72.13 o -4 12 1 207.59 133.03 45.88 o -3 12 1 826.62 811.62 58.61 o -2 12 1 710.84 679.76 87.45 o -1 12 1 147.79 158.55 39.11 o 0 12 1 61.45 117.61 41.83 o 1 12 1 42.61 5.57 30.02 o 2 12 1 40.61 46.01 38.36 o 3 12 1 65.53 103.67 32.66 o 4 12 1 126.09 77.87 41.56 o 5 12 1 12.85 -50.78 50.78 o 6 12 1 209.84 191.24 57.23 o 7 12 1 29.48 72.47 114.50 o -6 13 1 29.58 96.58 83.27 o -5 13 1 18.90 -51.60 58.28 o -4 13 1 65.23 -23.40 46.55 o -3 13 1 55.04 36.46 50.78 o -2 13 1 51.92 103.13 43.92 o -1 13 1 149.67 98.87 38.04 o 0 13 1 25.43 16.41 38.72 o 1 13 1 555.30 554.82 89.65 o 2 13 1 32.44 49.92 44.10 o 3 13 1 514.65 635.76 61.01 o 4 13 1 247.46 234.33 53.28 o 5 13 1 172.39 254.12 65.07 o 6 13 1 46.90 -16.62 69.66 o -5 14 1 402.44 371.51 77.74 o -4 14 1 133.25 79.91 55.76 o -3 14 1 762.55 793.20 69.18 o -2 14 1 2.18 13.99 21.27 o -1 14 1 889.71 862.92 59.32 o 0 14 1 0.53 -27.64 44.38 o 1 14 1 179.57 180.33 49.67 o 2 14 1 9.84 37.68 45.81 o 3 14 1 233.96 151.35 47.53 o 4 14 1 43.66 62.20 50.72 o 5 14 1 303.97 214.70 62.87 o -4 15 1 0.92 61.62 75.57 o -3 15 1 7.24 -66.46 66.46 o -2 15 1 7.53 -52.86 52.86 o -1 15 1 9.17 -15.01 32.52 o 0 15 1 103.54 39.61 57.78 o 1 15 1 146.02 140.11 59.49 o 2 15 1 165.56 91.83 57.88 o 3 15 1 280.61 275.83 72.96 o 4 15 1 279.90 283.78 104.68 o -2 16 1 398.47 237.60 79.70 o -1 16 1 46.89 24.14 68.89 o 0 16 1 266.01 204.47 96.37 o 1 16 1 30.14 -4.84 78.77 o 2 16 1 283.43 758.68 195.46 o -11 0 2 364.91 512.76 142.79 o -10 0 2 2621.66 2374.07 197.68 o -9 0 2 3889.16 3836.17 184.56 o -8 0 2 2574.95 2820.33 106.58 o -7 0 2 266.17 284.24 36.80 o -6 0 2 12158.93 11939.39 245.81 o -5 0 2 301.22 273.38 31.36 o -4 0 2 16652.03 15182.23 253.60 o -3 0 2 4463.69 4453.62 83.94 o -2 0 2 3845.99 3447.27 69.33 o 1 0 2 968.02 600.28 219.47 o 2 0 2 12487.48 11397.59 275.26 o 3 0 2 48.28 61.61 14.97 o 4 0 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