#------------------------------------------------------------------------------ #$Date: 2011-05-17 10:53:27 +0300 (Tue, 17 May 2011) $ #$Revision: 19531 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229714.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_2229714_Fobs loop_ _publ_author_name 'Rong, Rong' 'Gao, Ge' 'Zhu, Lili' _publ_section_title ; catena-Poly[[diaquacobalt(II)]bis[\m-2-(4-carboxylatophenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-oxide]] ; _journal_coeditor_code IS2683 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m488 _journal_volume 67 _journal_year 2011 _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 115.168 _cell_angle_gamma 90.000 _cell_length_a 13.5480 _cell_length_b 9.2054 _cell_length_c 12.5489 _exptl_crystal_F_000 678.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file is2683Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.33 _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 1010.32 1104.64 59.99 o 3 0 0 2503.42 2368.24 127.65 o 4 0 0 13.40 10.92 5.54 o 5 0 0 5056.72 4674.39 502.35 o 6 0 0 450.37 476.73 52.96 o 7 0 0 225.17 159.65 40.42 o 8 0 0 200.14 163.02 17.11 o 9 0 0 195.51 192.75 20.33 o 10 0 0 60.40 131.07 45.03 o 11 0 0 55.48 63.67 37.37 o 12 0 0 173.01 228.64 56.21 o 13 0 0 26.74 32.21 38.75 o 14 0 0 272.14 241.82 66.97 o 15 0 0 220.14 101.15 64.30 o 2 1 0 557.85 559.49 19.38 o 3 1 0 3831.85 4428.21 104.27 o 4 1 0 15832.09 16871.23 393.07 o 5 1 0 35.12 34.75 7.20 o 6 1 0 2.46 12.67 5.78 o 7 1 0 588.44 630.08 35.90 o 8 1 0 3.44 11.16 18.81 o 9 1 0 30.07 62.82 20.63 o 10 1 0 2.36 17.99 14.45 o 11 1 0 13.98 54.18 26.02 o 12 1 0 98.45 116.45 33.96 o 13 1 0 17.04 30.73 28.70 o 14 1 0 8.40 3.94 26.61 o 15 1 0 98.78 6.62 41.38 o 0 2 0 11094.14 10423.50 174.78 o 1 2 0 255.85 147.23 13.25 o 2 2 0 1537.08 1195.13 45.23 o 3 2 0 1100.60 1296.89 28.31 o 4 2 0 615.90 755.15 11.77 o 5 2 0 1222.48 1204.30 51.14 o 6 2 0 4510.89 4502.62 135.79 o 7 2 0 3003.09 2994.79 110.63 o 8 2 0 4081.16 4132.71 148.56 o 9 2 0 400.04 439.39 33.20 o 10 2 0 68.84 101.87 33.52 o 11 2 0 188.32 236.15 29.37 o 12 2 0 735.41 631.57 70.86 o 13 2 0 194.79 172.40 48.98 o 14 2 0 0.81 2.45 29.15 o 15 2 0 131.06 273.55 59.14 o 1 3 0 2563.08 2696.30 62.75 o 2 3 0 2830.65 2589.26 144.59 o 3 3 0 241.90 246.17 11.44 o 4 3 0 923.48 898.86 61.69 o 5 3 0 2850.53 3117.88 72.62 o 6 3 0 1694.29 1624.93 57.53 o 7 3 0 1574.66 1482.10 60.06 o 8 3 0 467.33 457.36 35.80 o 9 3 0 120.94 163.78 22.41 o 10 3 0 687.49 706.22 48.42 o 11 3 0 154.24 144.35 25.96 o 12 3 0 91.07 114.72 38.49 o 13 3 0 1.85 4.92 27.43 o 14 3 0 14.04 42.92 33.22 o 15 3 0 23.47 -27.40 42.11 o 0 4 0 8066.39 7177.69 205.80 o 1 4 0 5973.28 5768.70 111.88 o 2 4 0 9267.43 9096.94 241.34 o 3 4 0 1383.34 1303.41 51.08 o 4 4 0 789.53 569.77 30.56 o 5 4 0 675.09 690.38 37.45 o 6 4 0 160.74 126.95 20.30 o 7 4 0 1642.02 1530.74 62.83 o 8 4 0 205.57 210.97 24.18 o 9 4 0 18.74 16.09 15.61 o 10 4 0 25.99 43.20 41.34 o 11 4 0 138.22 59.05 23.48 o 12 4 0 307.70 297.27 52.86 o 13 4 0 348.91 343.55 52.32 o 14 4 0 64.45 110.56 51.97 o 15 4 0 146.35 192.64 82.88 o 1 5 0 530.61 591.24 22.84 o 2 5 0 21.38 45.71 20.26 o 3 5 0 165.17 226.82 17.82 o 4 5 0 60.86 55.17 18.20 o 5 5 0 80.01 63.60 13.78 o 6 5 0 197.21 187.46 24.86 o 7 5 0 59.14 51.34 18.67 o 8 5 0 14.43 21.42 17.61 o 9 5 0 69.65 58.39 24.42 o 10 5 0 8.74 22.89 26.87 o 11 5 0 184.05 213.04 37.06 o 12 5 0 120.57 131.88 62.38 o 13 5 0 120.78 83.42 36.54 o 14 5 0 69.96 37.56 39.71 o 0 6 0 1356.45 1170.47 50.54 o 1 6 0 13.19 31.23 11.87 o 2 6 0 66.26 52.49 20.06 o 3 6 0 353.90 368.56 25.22 o 4 6 0 317.65 279.43 27.48 o 5 6 0 1146.93 1063.85 52.52 o 6 6 0 366.78 343.87 25.94 o 7 6 0 1368.59 1284.60 80.05 o 8 6 0 236.70 275.80 35.43 o 9 6 0 241.86 284.54 37.53 o 10 6 0 608.10 548.12 60.01 o 11 6 0 138.06 123.10 37.45 o 12 6 0 113.95 90.14 59.39 o 13 6 0 140.09 67.14 38.90 o 1 7 0 42.63 88.05 45.60 o 2 7 0 173.10 151.77 20.59 o 3 7 0 7.35 4.81 21.06 o 4 7 0 1.32 8.71 19.76 o 5 7 0 1077.97 907.03 50.60 o 6 7 0 0.94 4.73 14.93 o 7 7 0 10.71 2.28 19.02 o 8 7 0 101.73 77.21 28.28 o 9 7 0 50.23 29.56 35.18 o 10 7 0 21.59 50.92 29.77 o 11 7 0 17.27 43.93 49.52 o 12 7 0 6.32 44.32 33.03 o 0 8 0 57.72 93.82 36.66 o 1 8 0 470.90 445.03 46.50 o 2 8 0 503.37 507.44 41.55 o 3 8 0 422.98 505.34 42.29 o 4 8 0 10.06 1.79 15.23 o 5 8 0 1186.58 1146.32 74.24 o 6 8 0 1231.63 1019.08 64.65 o 7 8 0 187.07 194.03 61.40 o 8 8 0 240.31 343.37 68.90 o 9 8 0 157.45 166.39 40.53 o 10 8 0 171.68 230.65 55.32 o 11 8 0 442.47 372.24 58.17 o 1 9 0 1.79 10.47 39.73 o 2 9 0 176.32 168.31 32.44 o 3 9 0 0.73 28.85 20.50 o 4 9 0 33.86 46.39 22.75 o 5 9 0 3.89 43.11 22.41 o 6 9 0 25.04 31.24 30.85 o 7 9 0 68.81 88.55 38.47 o 8 9 0 0.33 -0.46 25.25 o 9 9 0 15.10 22.23 30.20 o 10 9 0 62.69 69.04 36.12 o 0 10 0 131.63 159.86 80.69 o 1 10 0 326.14 349.40 50.92 o 2 10 0 247.65 226.79 44.60 o 3 10 0 92.75 106.92 38.50 o 4 10 0 37.42 31.23 30.39 o 5 10 0 250.68 292.63 59.00 o 6 10 0 61.00 75.46 51.22 o 7 10 0 271.08 190.86 43.90 o 8 10 0 28.11 58.61 37.03 o 1 11 0 18.09 63.46 34.53 o 2 11 0 0.72 -18.39 33.11 o 3 11 0 4.38 71.16 37.29 o 4 11 0 154.67 175.18 60.27 o 5 11 0 43.47 41.49 42.70 o 6 11 0 21.53 8.14 34.82 o -16 1 1 2.69 49.65 45.23 o -15 1 1 3.49 -34.48 34.54 o -14 1 1 14.55 54.92 35.13 o -13 1 1 359.04 468.48 58.78 o -12 1 1 1141.90 1325.71 97.54 o -11 1 1 3.89 64.39 20.74 o -10 1 1 1.88 15.63 17.41 o -9 1 1 54.57 66.79 23.71 o -8 1 1 953.10 926.03 30.27 o -7 1 1 255.84 244.05 16.58 o -6 1 1 4878.10 5596.78 120.96 o -5 1 1 5325.82 5288.49 132.29 o -4 1 1 17324.13 18043.37 281.27 o -3 1 1 13843.69 14243.15 216.83 o -2 1 1 6638.62 7234.93 134.89 o 1 1 1 178.75 133.07 8.19 o 2 1 1 16464.14 16845.80 212.31 o 3 1 1 1982.00 1932.36 36.90 o 4 1 1 3.11 14.08 4.04 o 5 1 1 679.25 604.31 26.35 o 6 1 1 159.06 282.86 18.70 o 7 1 1 2010.61 2067.31 74.62 o 8 1 1 15.13 -5.47 12.00 o 9 1 1 43.10 22.78 12.82 o 10 1 1 58.11 83.88 24.04 o 11 1 1 606.23 584.44 51.95 o 12 1 1 501.76 419.14 53.87 o 13 1 1 196.91 255.71 44.61 o 14 1 1 123.76 77.37 38.10 o 15 1 1 68.48 112.68 60.78 o -16 2 1 15.02 41.72 46.82 o -15 2 1 3.95 47.04 38.04 o -14 2 1 0.15 38.37 31.67 o -13 2 1 37.32 50.80 28.83 o -12 2 1 1.15 28.31 19.95 o -11 2 1 162.33 201.90 35.47 o -10 2 1 185.91 181.90 24.61 o -9 2 1 978.28 1033.86 51.03 o -8 2 1 66.92 119.78 18.71 o -7 2 1 1887.92 2155.89 72.89 o -6 2 1 326.99 292.97 19.77 o -5 2 1 25.80 46.35 12.51 o -4 2 1 600.38 687.03 34.57 o -3 2 1 618.80 667.75 27.84 o -2 2 1 17.12 45.95 6.44 o -1 2 1 111.08 121.87 5.39 o 0 2 1 6.80 24.12 6.33 o 1 2 1 490.58 530.31 22.36 o 2 2 1 1829.31 1811.65 37.50 o 3 2 1 430.15 368.96 10.77 o 4 2 1 182.20 175.40 15.52 o 5 2 1 241.83 286.05 20.20 o 6 2 1 1524.74 1690.38 59.19 o 7 2 1 14.13 31.65 12.94 o 8 2 1 348.19 394.35 27.66 o 9 2 1 9.49 39.58 15.95 o 10 2 1 99.49 125.72 22.72 o 11 2 1 0.14 40.06 26.26 o 12 2 1 1.23 -14.75 23.88 o 13 2 1 9.47 16.67 29.43 o 14 2 1 4.11 57.55 35.98 o 15 2 1 5.09 42.60 50.47 o -15 3 1 4.04 31.03 38.03 o -14 3 1 45.46 -19.01 27.72 o -13 3 1 151.71 157.73 37.78 o -12 3 1 579.55 620.05 52.24 o -11 3 1 541.61 473.34 45.42 o -10 3 1 807.63 643.75 73.93 o -9 3 1 81.75 87.35 22.12 o -8 3 1 13.54 5.81 16.84 o -7 3 1 250.70 185.00 24.97 o -6 3 1 4744.55 4762.82 125.67 o -5 3 1 10786.60 10602.27 239.36 o -4 3 1 47.34 35.01 9.36 o -3 3 1 246.37 181.23 13.39 o -2 3 1 3342.07 3022.76 59.42 o -1 3 1 18.29 3.42 5.26 o 0 3 1 5576.12 5028.18 107.41 o 1 3 1 730.80 662.14 23.44 o 2 3 1 170.80 169.49 11.81 o 3 3 1 1889.26 1779.74 36.05 o 4 3 1 758.63 716.92 31.19 o 5 3 1 2713.05 2608.10 76.59 o 6 3 1 24.59 68.94 12.63 o 7 3 1 587.46 483.28 30.50 o 8 3 1 1068.22 1021.03 56.64 o 9 3 1 1159.11 1090.35 56.93 o 10 3 1 30.86 2.32 14.44 o 11 3 1 161.77 201.23 31.46 o 12 3 1 1146.69 1076.12 72.17 o 13 3 1 53.85 100.11 38.99 o 14 3 1 83.81 101.46 48.05 o -15 4 1 0.90 -6.89 54.29 o -14 4 1 19.52 -29.86 35.34 o -13 4 1 10.78 -6.83 23.31 o -12 4 1 5.05 -24.21 24.21 o -11 4 1 31.14 -1.57 19.36 o -10 4 1 395.35 277.06 53.07 o -9 4 1 74.27 71.76 20.53 o -8 4 1 834.22 792.24 54.06 o -7 4 1 126.40 97.34 16.95 o -6 4 1 103.12 147.42 13.03 o -5 4 1 252.74 249.20 23.66 o -4 4 1 416.52 416.13 23.49 o -3 4 1 466.36 633.36 22.63 o -2 4 1 2005.04 2347.13 76.57 o -1 4 1 10.31 4.75 7.75 o 0 4 1 396.20 389.67 21.18 o 1 4 1 13125.97 14615.02 397.72 o 2 4 1 220.58 175.73 15.67 o 3 4 1 288.54 275.69 25.59 o 4 4 1 44.44 34.68 15.54 o 5 4 1 243.42 161.13 15.85 o 6 4 1 2.38 19.26 18.98 o 7 4 1 189.29 175.96 35.47 o 8 4 1 351.77 328.25 32.36 o 9 4 1 72.86 75.14 19.65 o 10 4 1 0.28 20.87 17.47 o 11 4 1 211.57 172.94 49.10 o 12 4 1 421.39 346.69 48.00 o 13 4 1 1.74 51.25 46.15 o 14 4 1 1.80 -4.31 37.82 o -14 5 1 36.80 57.49 41.39 o -13 5 1 123.65 222.10 48.08 o -12 5 1 158.25 156.13 63.84 o -11 5 1 684.64 652.57 63.28 o -10 5 1 636.33 581.65 62.75 o -9 5 1 59.43 63.48 23.52 o -8 5 1 699.00 710.34 41.70 o -7 5 1 195.58 170.83 23.11 o -6 5 1 662.11 638.45 29.37 o -5 5 1 1397.09 1342.04 50.36 o -4 5 1 1087.44 928.53 32.84 o -3 5 1 4528.90 4578.45 145.53 o -2 5 1 610.93 481.60 17.99 o -1 5 1 1227.42 1065.21 34.94 o 0 5 1 2664.10 2632.00 62.87 o 1 5 1 1902.99 1862.99 62.56 o 2 5 1 1813.55 1672.07 60.54 o 3 5 1 1454.25 1386.55 61.94 o 4 5 1 878.92 881.80 46.94 o 5 5 1 17.86 32.13 18.15 o 6 5 1 1441.84 1250.90 68.06 o 7 5 1 361.97 330.33 35.98 o 8 5 1 13.35 53.13 41.19 o 9 5 1 503.14 548.55 50.65 o 10 5 1 120.79 130.45 31.71 o 11 5 1 82.88 121.31 34.06 o 12 5 1 18.91 28.69 28.96 o 13 5 1 0.78 -12.00 32.62 o -14 6 1 25.02 38.98 41.94 o -13 6 1 143.71 102.82 36.44 o -12 6 1 14.24 63.98 32.72 o -11 6 1 12.58 16.09 22.68 o -10 6 1 11.85 54.31 26.33 o -9 6 1 11.50 13.62 21.51 o -8 6 1 635.21 548.28 50.41 o -7 6 1 188.93 209.95 22.77 o -6 6 1 84.21 142.88 20.37 o -5 6 1 194.07 184.53 44.67 o -4 6 1 523.36 508.15 32.40 o -3 6 1 67.70 144.86 19.19 o -2 6 1 790.70 921.64 33.34 o -1 6 1 270.59 236.70 14.41 o 0 6 1 4.23 38.43 20.70 o 1 6 1 837.69 889.32 54.69 o 2 6 1 779.49 655.49 34.38 o 3 6 1 156.77 226.15 33.56 o 4 6 1 201.74 231.93 23.66 o 5 6 1 57.05 60.41 16.25 o 6 6 1 146.75 144.19 26.37 o 7 6 1 1.93 -1.60 21.39 o 8 6 1 1.05 2.53 17.92 o 9 6 1 47.51 49.73 26.16 o 10 6 1 94.38 88.38 30.20 o 11 6 1 34.83 29.95 29.33 o 12 6 1 50.77 57.33 35.31 o 13 6 1 0.23 -40.80 42.34 o -13 7 1 23.32 40.52 37.30 o -12 7 1 157.26 196.87 48.76 o -11 7 1 442.32 390.65 58.51 o -10 7 1 682.02 586.69 58.35 o -9 7 1 686.43 606.09 57.18 o -8 7 1 92.01 112.31 33.34 o -7 7 1 24.07 27.40 16.90 o -6 7 1 3.13 12.62 16.36 o -5 7 1 261.39 236.93 30.50 o -4 7 1 778.42 723.51 46.14 o -3 7 1 601.62 537.63 35.57 o -2 7 1 419.91 470.19 67.70 o -1 7 1 12.78 19.78 8.88 o 0 7 1 28.62 40.71 17.46 o 1 7 1 216.19 204.20 27.08 o 2 7 1 2282.10 2217.73 93.72 o 3 7 1 400.40 448.39 35.01 o 4 7 1 240.10 216.77 46.17 o 5 7 1 853.73 767.68 48.58 o 6 7 1 178.27 261.63 45.87 o 7 7 1 872.17 889.27 66.28 o 8 7 1 863.05 672.99 61.46 o 9 7 1 363.90 340.43 44.37 o 10 7 1 769.16 789.90 77.49 o 11 7 1 25.50 -32.85 32.85 o 12 7 1 20.38 10.33 35.75 o -12 8 1 2.80 -37.75 37.75 o -11 8 1 2.59 21.57 30.30 o -10 8 1 67.49 86.43 34.65 o -9 8 1 31.67 26.47 29.70 o -8 8 1 291.41 257.70 41.95 o -7 8 1 16.82 -0.25 21.45 o -6 8 1 52.68 -0.02 20.85 o -5 8 1 132.19 174.92 25.32 o -4 8 1 277.41 222.27 27.10 o -3 8 1 0.92 17.20 16.08 o -2 8 1 65.58 108.71 31.29 o -1 8 1 6.01 21.21 34.38 o 0 8 1 21.13 43.77 16.45 o 1 8 1 517.55 485.10 37.53 o 2 8 1 0.03 -16.97 16.97 o 3 8 1 46.19 56.24 25.08 o 4 8 1 185.00 208.66 28.19 o 5 8 1 10.31 44.56 21.73 o 6 8 1 0.22 80.76 28.25 o 7 8 1 56.92 106.82 35.72 o 8 8 1 97.45 95.82 32.67 o 9 8 1 15.77 20.34 28.91 o 10 8 1 2.66 25.66 32.68 o 11 8 1 0.42 23.09 37.61 o -10 9 1 537.33 497.48 69.16 o -9 9 1 317.10 364.04 57.71 o -8 9 1 28.34 69.87 33.48 o -7 9 1 143.05 181.83 39.65 o -6 9 1 116.97 119.48 29.89 o -5 9 1 115.47 105.81 31.76 o -4 9 1 349.21 291.08 45.99 o -3 9 1 843.34 710.24 66.39 o -2 9 1 488.14 432.84 52.07 o -1 9 1 1.98 19.41 36.92 o 0 9 1 2.39 27.18 25.03 o 1 9 1 614.79 545.68 54.01 o 2 9 1 1764.40 1631.84 93.68 o 3 9 1 228.12 230.12 34.43 o 4 9 1 501.50 484.40 44.54 o 5 9 1 425.54 438.94 81.11 o 6 9 1 97.41 130.96 36.00 o 7 9 1 168.05 262.95 47.23 o 8 9 1 373.28 496.29 98.38 o 9 9 1 129.54 203.60 46.35 o -9 10 1 18.72 -8.98 36.01 o -8 10 1 1.23 -18.87 39.16 o -7 10 1 5.11 16.30 43.75 o -6 10 1 3.72 49.99 43.03 o -5 10 1 16.47 -16.78 25.51 o -4 10 1 6.41 13.29 25.71 o -3 10 1 19.68 105.86 36.50 o -2 10 1 120.93 86.74 37.83 o -1 10 1 7.99 27.57 27.84 o 0 10 1 214.35 150.87 39.37 o 1 10 1 23.02 59.44 34.93 o 2 10 1 0.07 -8.69 26.71 o 3 10 1 61.93 32.65 45.14 o 4 10 1 1.93 87.45 64.19 o 5 10 1 0.23 31.64 38.55 o 6 10 1 6.03 24.23 32.68 o 7 10 1 29.52 48.86 37.65 o 8 10 1 0.28 83.93 42.80 o -6 11 1 23.71 58.42 47.45 o -5 11 1 279.86 179.50 59.47 o -4 11 1 90.87 86.08 41.50 o -3 11 1 91.88 49.92 34.75 o -2 11 1 285.28 281.25 51.92 o -1 11 1 6.76 -25.36 32.33 o 0 11 1 58.54 23.67 31.59 o 1 11 1 332.34 252.45 53.16 o 2 11 1 197.01 259.67 87.11 o 3 11 1 461.63 351.30 75.47 o 4 11 1 398.72 408.62 78.29 o 5 11 1 3.45 71.60 47.65 o -16 0 2 139.76 187.46 108.81 o -15 0 2 0.70 3.54 61.04 o -14 0 2 68.41 90.00 50.58 o -13 0 2 177.17 285.88 77.47 o -12 0 2 369.09 410.08 72.30 o -11 0 2 207.08 196.81 47.11 o -10 0 2 301.76 305.54 31.25 o -9 0 2 1506.90 1658.24 94.25 o -8 0 2 241.47 274.18 53.63 o -7 0 2 9057.62 10571.97 382.49 o -6 0 2 1799.05 1870.77 114.86 o -5 0 2 7720.33 8276.31 239.87 o -4 0 2 7053.48 7120.34 184.55 o -3 0 2 153.86 76.15 29.66 o -2 0 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