#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:07:34 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180965 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/45/2204576.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_2204576_Fobs loop_ _publ_author_name 'Xie, Cheng-Zhi' 'Zhang, Bao-Feng' 'Wang, Xiao-Qing' 'Shen, Guang-Qiu' 'Shen, De-Zhong' _publ_section_title ; catena-poly[[[tetraaquacobalt(II)]-\m-4,4'-bipyridine-\k^2^N:N'] phthalate dihydrate] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1703 _journal_page_last m1705 _journal_volume 60 _journal_year 2004 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 125.287 _cell_angle_gamma 90.000 _cell_length_a 9.5109 _cell_length_b 11.4964 _cell_length_c 11.5276 _exptl_crystal_F_000 506.00 _reflns_d_resolution_high 0.7997 _cod_data_source_file wk6022Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040327H in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.12 _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, -y, -z' 'x, -y, 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 3605.89 3131.38 64.69 o 2 0 0 21395.40 20511.19 368.32 o 3 0 0 5958.52 6330.80 90.90 o 4 0 0 486.64 563.54 12.42 o 5 0 0 800.17 825.34 16.99 o 6 0 0 4.55 2.08 8.09 o 7 0 0 811.57 798.86 24.59 o 8 0 0 321.85 337.56 28.68 o 9 0 0 359.08 372.62 31.09 o 1 1 0 2481.00 2304.38 28.35 o 2 1 0 862.75 942.32 14.54 o 3 1 0 3634.60 3454.12 38.32 o 4 1 0 596.70 565.62 8.86 o 5 1 0 354.26 359.31 8.73 o 6 1 0 238.16 225.80 8.00 o 7 1 0 282.10 285.62 14.39 o 8 1 0 395.62 390.53 29.39 o 9 1 0 59.61 56.77 15.97 o 0 2 0 521.54 504.94 11.34 o 1 2 0 3213.74 3438.63 62.16 o 2 2 0 31.92 51.95 4.21 o 3 2 0 127.88 111.73 4.75 o 4 2 0 2696.64 2661.86 32.04 o 5 2 0 105.08 105.99 5.27 o 6 2 0 393.68 409.12 10.44 o 7 2 0 468.71 478.54 16.14 o 8 2 0 403.46 371.29 20.22 o 9 2 0 215.73 226.09 19.34 o 0 3 0 209.41 181.95 11.01 o 1 3 0 12552.97 12783.63 155.87 o 2 3 0 24.85 16.76 3.84 o 3 3 0 25.29 41.30 3.88 o 4 3 0 1146.31 1068.37 18.38 o 5 3 0 106.17 110.72 7.78 o 6 3 0 5.46 11.39 5.74 o 7 3 0 25.17 31.00 7.35 o 8 3 0 158.72 187.39 16.90 o 9 3 0 93.78 116.66 16.59 o 0 4 0 4334.74 4148.24 90.03 o 1 4 0 2934.21 2895.56 33.34 o 2 4 0 1127.07 1034.14 17.17 o 3 4 0 192.96 176.57 7.06 o 4 4 0 1303.39 1264.70 18.85 o 5 4 0 314.83 307.56 11.48 o 6 4 0 71.77 72.37 9.19 o 7 4 0 115.61 121.82 9.30 o 8 4 0 371.77 385.45 20.91 o 9 4 0 55.04 65.40 22.99 o 0 5 0 14732.20 16133.98 322.03 o 1 5 0 2872.52 3174.40 37.19 o 2 5 0 1589.78 1601.46 28.28 o 3 5 0 2392.79 2498.66 32.75 o 4 5 0 117.04 107.53 5.78 o 5 5 0 1682.91 1643.27 35.99 o 6 5 0 14.74 17.36 8.10 o 7 5 0 414.16 434.14 14.64 o 8 5 0 413.77 423.14 33.04 o 9 5 0 35.15 20.70 22.28 o 0 6 0 3838.65 3916.24 90.96 o 1 6 0 1.91 10.57 6.67 o 2 6 0 490.29 459.55 10.84 o 3 6 0 344.72 339.20 9.98 o 4 6 0 1009.28 1053.92 18.33 o 5 6 0 297.89 294.21 12.47 o 6 6 0 42.96 66.17 11.16 o 7 6 0 195.54 184.82 15.94 o 8 6 0 134.98 109.98 15.01 o 0 7 0 1107.55 1156.58 38.89 o 1 7 0 337.96 317.38 23.16 o 2 7 0 3.81 0.75 6.59 o 3 7 0 119.35 108.72 8.50 o 4 7 0 709.65 703.73 40.83 o 5 7 0 15.22 6.39 8.02 o 6 7 0 71.10 61.23 23.85 o 7 7 0 304.34 293.84 18.24 o 8 7 0 90.51 98.02 13.49 o 0 8 0 402.45 417.48 23.85 o 1 8 0 1373.71 1410.30 53.52 o 2 8 0 42.31 34.60 11.44 o 3 8 0 105.44 117.66 10.17 o 4 8 0 188.02 216.42 11.88 o 5 8 0 236.93 227.21 12.85 o 6 8 0 1.63 -12.50 12.50 o 7 8 0 9.60 6.28 12.67 o 8 8 0 1.57 -11.85 14.48 o 0 9 0 168.63 162.67 17.91 o 1 9 0 341.23 349.71 17.71 o 2 9 0 1.85 0.74 9.56 o 3 9 0 632.95 628.17 18.75 o 4 9 0 403.86 398.76 15.35 o 5 9 0 117.66 140.45 12.12 o 6 9 0 139.17 110.23 29.25 o 7 9 0 1.71 2.32 13.60 o 0 10 0 774.23 775.15 36.26 o 1 10 0 211.21 201.87 14.93 o 2 10 0 56.40 64.11 11.50 o 3 10 0 9.91 21.63 14.12 o 4 10 0 5.48 9.27 10.10 o 5 10 0 139.81 153.63 18.52 o 6 10 0 1.14 6.42 13.19 o 0 11 0 44.18 39.20 15.19 o 1 11 0 114.58 87.49 12.34 o 2 11 0 2.55 8.74 11.31 o 3 11 0 50.47 47.91 11.46 o 4 11 0 7.17 34.48 32.19 o 5 11 0 70.42 58.49 15.48 o 6 11 0 10.86 -11.66 19.03 o 0 12 0 0.36 18.84 17.48 o 1 12 0 0.34 34.68 11.64 o 2 12 0 7.20 13.18 16.54 o 3 12 0 2.24 12.19 25.45 o 4 12 0 86.37 67.62 14.12 o 5 12 0 25.55 44.02 21.78 o 0 13 0 34.39 26.70 19.89 o 1 13 0 1.30 13.57 13.91 o 2 13 0 11.51 16.10 14.35 o 3 13 0 18.70 31.28 24.16 o 4 13 0 112.88 114.11 18.02 o 0 14 0 4.63 -18.90 18.90 o 1 14 0 3.69 5.57 32.16 o 2 14 0 30.13 22.51 15.95 o -10 1 1 9.29 13.50 16.23 o -9 1 1 184.83 187.17 17.63 o -8 1 1 0.02 0.72 10.99 o -7 1 1 98.06 114.03 7.96 o -6 1 1 121.72 119.51 5.86 o -5 1 1 329.73 343.09 7.36 o -4 1 1 389.96 396.23 9.39 o -3 1 1 1118.34 1179.64 13.83 o -2 1 1 1526.79 1525.74 19.09 o -1 1 1 1598.73 1718.51 47.83 o 0 1 1 1254.79 1304.16 20.76 o 1 1 1 12.12 11.72 2.97 o 2 1 1 1269.24 1305.26 17.27 o 3 1 1 8.22 8.30 3.87 o 4 1 1 444.96 459.23 12.66 o 5 1 1 0.73 6.44 4.74 o 6 1 1 48.78 56.70 6.95 o 7 1 1 48.29 45.24 7.86 o 8 1 1 18.34 18.12 12.48 o 9 1 1 9.73 -14.53 14.53 o -10 2 1 0.94 9.18 19.88 o -9 2 1 0.41 -12.55 12.55 o -8 2 1 7.33 -0.88 11.12 o -7 2 1 4.36 8.92 6.49 o -6 2 1 138.17 141.74 6.28 o -5 2 1 2.45 7.04 4.22 o -4 2 1 150.53 153.48 5.23 o -3 2 1 1448.43 1504.06 18.84 o -2 2 1 186.98 148.00 4.58 o -1 2 1 83.44 61.07 3.95 o 0 2 1 1.37 -1.04 2.58 o 1 2 1 443.03 488.66 10.01 o 2 2 1 514.09 557.45 11.76 o 3 2 1 502.96 507.50 13.92 o 4 2 1 270.60 276.34 6.91 o 5 2 1 43.24 40.63 9.50 o 6 2 1 118.60 127.17 8.39 o 7 2 1 19.20 16.09 9.00 o 8 2 1 14.42 6.81 13.38 o 9 2 1 11.22 4.05 15.23 o -9 3 1 17.66 10.98 14.59 o -8 3 1 1.02 -0.91 11.34 o -7 3 1 1.63 -5.64 6.51 o -6 3 1 0.35 1.43 5.47 o -5 3 1 91.77 89.20 5.83 o -4 3 1 80.38 81.45 5.09 o -3 3 1 864.72 907.64 19.34 o -2 3 1 821.43 767.01 11.66 o -1 3 1 5.07 2.34 3.31 o 0 3 1 1104.73 1097.57 17.20 o 1 3 1 469.21 501.61 10.83 o 2 3 1 530.58 585.39 12.57 o 3 3 1 371.08 360.18 10.58 o 4 3 1 14.31 -2.56 4.83 o 5 3 1 14.05 18.53 5.94 o 6 3 1 49.81 50.19 6.65 o 7 3 1 49.17 55.24 9.53 o 8 3 1 3.06 -8.07 13.47 o -9 4 1 5.61 12.11 13.76 o -8 4 1 236.04 208.66 13.48 o -7 4 1 16.60 20.31 7.98 o -6 4 1 97.52 104.83 7.38 o -5 4 1 138.69 150.80 6.95 o -4 4 1 40.07 36.02 4.67 o -3 4 1 1129.69 1103.59 16.35 o -2 4 1 974.60 1024.74 22.80 o -1 4 1 551.22 515.48 9.42 o 0 4 1 1749.36 1767.07 41.02 o 1 4 1 66.36 82.69 4.87 o 2 4 1 751.14 770.66 15.63 o 3 4 1 56.02 67.52 4.95 o 4 4 1 519.91 524.07 14.38 o 5 4 1 0.46 -1.34 5.64 o 6 4 1 200.75 196.43 9.88 o 7 4 1 112.35 117.36 13.60 o 8 4 1 1.07 -6.56 21.04 o -9 5 1 62.15 84.87 17.02 o -8 5 1 101.32 117.33 9.85 o -7 5 1 132.63 128.78 13.62 o -6 5 1 1.38 16.08 15.39 o -5 5 1 498.73 479.78 11.65 o -4 5 1 361.87 373.43 9.71 o -3 5 1 1216.02 1190.60 18.18 o -2 5 1 856.22 865.26 24.98 o -1 5 1 5377.38 5499.64 59.74 o 0 5 1 1170.76 1252.29 23.17 o 1 5 1 856.34 857.77 17.05 o 2 5 1 1134.18 1147.10 18.21 o 3 5 1 88.00 91.39 5.82 o 4 5 1 172.30 172.33 9.68 o 5 5 1 308.53 323.94 13.24 o 6 5 1 203.67 208.33 10.11 o 7 5 1 107.95 105.08 14.44 o 8 5 1 105.23 77.56 24.35 o -9 6 1 83.94 88.42 24.04 o -8 6 1 55.13 48.80 10.89 o -7 6 1 337.32 347.52 18.28 o -6 6 1 17.59 28.13 9.81 o -5 6 1 261.37 246.08 9.55 o -4 6 1 1265.57 1247.35 24.10 o -3 6 1 213.08 192.33 9.55 o -2 6 1 722.81 687.55 13.26 o -1 6 1 1968.98 1924.73 30.16 o 0 6 1 6.60 10.03 6.35 o 1 6 1 23.76 17.70 13.83 o 2 6 1 88.37 61.82 7.14 o 3 6 1 3.03 5.60 6.70 o 4 6 1 1.80 8.83 6.82 o 5 6 1 377.17 357.65 13.81 o 6 6 1 140.68 132.36 11.06 o 7 6 1 71.92 75.82 13.46 o 8 6 1 259.24 309.97 34.00 o -8 7 1 23.84 23.37 11.25 o -7 7 1 118.48 96.32 19.15 o -6 7 1 149.28 165.37 13.66 o -5 7 1 245.77 243.55 11.97 o -4 7 1 1801.70 1743.66 26.26 o -3 7 1 623.59 659.81 14.27 o -2 7 1 1350.90 1313.14 21.00 o -1 7 1 1295.69 1256.21 25.43 o 0 7 1 182.32 184.73 11.60 o 1 7 1 248.79 213.00 12.47 o 2 7 1 174.22 189.11 11.75 o 3 7 1 284.00 282.91 17.40 o 4 7 1 294.87 305.63 13.24 o 5 7 1 643.68 623.56 25.71 o 6 7 1 255.60 262.09 16.63 o 7 7 1 186.21 181.84 15.91 o -8 8 1 1.10 -11.55 11.55 o -7 8 1 18.98 8.61 11.93 o -6 8 1 19.01 15.93 10.12 o -5 8 1 135.74 125.79 10.67 o -4 8 1 94.46 73.86 7.91 o -3 8 1 7.51 4.28 7.51 o -2 8 1 1620.97 1619.37 29.37 o -1 8 1 272.44 307.18 15.22 o 0 8 1 2202.85 2191.07 44.53 o 1 8 1 558.85 596.31 36.97 o 2 8 1 101.53 98.30 11.16 o 3 8 1 138.04 153.72 10.53 o 4 8 1 5.85 6.80 12.37 o 5 8 1 24.05 24.99 13.72 o 6 8 1 2.08 8.98 11.11 o 7 8 1 44.58 57.84 14.45 o -8 9 1 249.24 233.79 19.82 o -7 9 1 90.27 120.87 15.48 o -6 9 1 264.16 283.91 18.69 o -5 9 1 536.02 535.34 17.88 o -4 9 1 67.81 72.00 8.56 o -3 9 1 2276.94 2282.27 33.68 o -2 9 1 141.06 147.43 12.95 o -1 9 1 1362.64 1291.36 32.76 o 0 9 1 277.59 263.60 15.13 o 1 9 1 577.05 609.71 22.07 o 2 9 1 6.94 13.40 10.32 o 3 9 1 108.75 111.74 10.64 o 4 9 1 366.46 368.66 15.69 o 5 9 1 38.30 45.58 11.89 o 6 9 1 307.92 343.02 37.81 o 7 9 1 203.63 195.69 18.86 o -7 10 1 77.06 75.40 16.19 o -6 10 1 373.45 390.40 21.83 o -5 10 1 359.98 383.15 26.73 o -4 10 1 690.29 728.12 25.83 o -3 10 1 765.58 727.28 38.81 o -2 10 1 802.85 728.89 25.10 o -1 10 1 118.88 118.51 14.39 o 0 10 1 634.34 700.29 24.87 o 1 10 1 9.51 35.43 10.61 o 2 10 1 104.14 121.02 13.07 o 3 10 1 84.84 95.23 18.10 o 4 10 1 390.20 433.69 19.61 o 5 10 1 212.66 226.65 20.49 o 6 10 1 237.03 218.08 21.19 o -6 11 1 62.04 55.27 14.90 o -5 11 1 189.59 167.83 16.74 o -4 11 1 278.35 292.26 18.85 o -3 11 1 714.55 771.89 27.72 o -2 11 1 932.82 859.68 28.73 o -1 11 1 1327.10 1179.65 49.38 o 0 11 1 1280.93 1084.74 33.34 o 1 11 1 865.06 827.50 31.42 o 2 11 1 489.24 427.74 20.71 o 3 11 1 442.91 400.29 25.34 o 4 11 1 260.48 256.23 18.28 o 5 11 1 173.81 171.34 14.59 o -5 12 1 177.88 141.79 22.99 o -4 12 1 269.33 268.67 19.65 o -3 12 1 263.84 276.31 19.00 o -2 12 1 496.66 504.72 24.64 o -1 12 1 461.57 462.08 30.80 o 0 12 1 362.16 350.54 19.78 o 1 12 1 221.93 231.36 17.07 o 2 12 1 125.17 163.11 16.07 o 3 12 1 183.31 183.42 17.03 o 4 12 1 88.17 86.62 14.87 o -4 13 1 62.59 30.69 16.04 o -3 13 1 75.06 67.22 16.07 o -2 13 1 149.40 136.51 16.57 o -1 13 1 248.50 241.53 18.81 o 0 13 1 85.02 98.80 18.73 o 1 13 1 131.94 131.40 16.35 o 2 13 1 14.20 13.70 13.09 o 3 13 1 97.89 77.32 23.98 o -2 14 1 281.25 239.39 21.23 o -1 14 1 152.27 126.05 20.94 o 0 14 1 200.17 170.54 17.73 o 1 14 1 22.26 18.10 14.89 o -10 0 2 129.35 132.14 25.77 o -9 0 2 622.32 638.74 38.67 o -8 0 2 691.46 713.58 36.63 o -7 0 2 50.21 69.44 10.34 o -6 0 2 1063.23 1052.79 20.03 o -5 0 2 170.27 154.48 8.03 o -4 0 2 11250.84 11260.18 162.12 o -3 0 2 905.67 894.99 16.27 o -2 0 2 25978.55 25559.81 372.44 o -1 0 2 6387.75 6431.54 92.75 o 0 0 2 15386.72 14511.16 285.31 o 1 0 2 31372.74 30628.20 426.74 o 2 0 2 542.34 508.34 17.60 o 3 0 2 10886.02 11253.67 169.01 o 4 0 2 3803.96 3571.59 48.99 o 5 0 2 699.71 689.28 21.74 o 6 0 2 613.62 611.41 21.90 o 7 0 2 427.67 460.20 24.94 o 8 0 2 212.91 212.11 26.14 o -10 1 2 11.06 17.73 15.21 o -9 1 2 77.72 93.74 13.86 o -8 1 2 206.54 208.55 12.05 o -7 1 2 182.89 190.63 9.59 o -6 1 2 184.84 196.84 10.24 o -5 1 2 5339.81 5379.22 52.82 o -4 1 2 2640.03 2635.03 27.42 o -3 1 2 7102.52 7101.74 94.69 o -2 1 2 128.53 128.75 3.31 o -1 1 2 1870.68 1911.90 23.63 o 0 1 2 341.02 363.11 10.82 o 1 1 2 4.88 12.06 2.83 o 2 1 2 424.02 490.95 11.57 o 3 1 2 985.98 931.72 17.29 o 4 1 2 2430.32 2332.55 31.59 o 5 1 2 120.77 95.14 12.42 o 6 1 2 497.61 503.94 14.17 o 7 1 2 191.35 214.06 11.07 o 8 1 2 127.33 132.10 24.07 o -10 2 2 15.77 15.45 15.89 o -9 2 2 133.28 151.84 19.78 o -8 2 2 427.86 432.11 16.06 o -7 2 2 253.19 274.75 12.19 o -6 2 2 793.07 796.62 13.06 o -5 2 2 3453.86 3603.10 37.45 o -4 2 2 5780.88 6061.80 58.08 o -3 2 2 5083.99 5228.22 49.81 o -2 2 2 94.91 113.19 3.74 o -1 2 2 737.48 679.91 11.45 o 0 2 2 1170.09 1240.60 18.55 o 1 2 2 4070.26 4230.83 41.10 o 2 2 2 122.29 121.58 5.25 o 3 2 2 595.86 566.75 11.74 o 4 2 2 682.73 679.35 14.32 o 5 2 2 710.27 695.99 15.68 o 6 2 2 142.74 149.25 11.10 o 7 2 2 410.56 391.05 14.05 o 8 2 2 137.87 129.21 16.52 o -10 3 2 16.40 14.72 18.39 o -9 3 2 30.58 13.75 17.67 o -8 3 2 166.90 193.39 12.74 o -7 3 2 17.29 35.73 7.66 o -6 3 2 13.35 17.58 5.81 o -5 3 2 413.18 365.91 8.23 o -4 3 2 876.49 841.47 13.27 o -3 3 2 969.59 888.04 13.08 o -2 3 2 672.46 650.22 14.75 o -1 3 2 2155.12 2078.33 44.48 o 0 3 2 4215.60 4369.29 66.28 o 1 3 2 2613.86 2836.94 38.95 o 2 3 2 1866.01 1904.14 24.62 o 3 3 2 566.62 501.61 11.20 o 4 3 2 291.24 285.35 14.04 o 5 3 2 406.99 401.37 12.28 o 6 3 2 1.57 -5.90 7.11 o 7 3 2 216.86 204.33 13.09 o 8 3 2 4.19 2.63 19.21 o -10 4 2 43.51 27.79 25.14 o -9 4 2 39.88 37.21 13.86 o -8 4 2 181.39 200.91 19.24 o -7 4 2 225.21 227.64 20.78 o -6 4 2 84.16 84.22 7.08 o -5 4 2 1047.16 1015.77 18.78 o -4 4 2 5096.80 5232.53 71.90 o -3 4 2 431.99 464.21 9.45 o -2 4 2 622.51 621.92 12.62 o -1 4 2 2005.95 1928.81 23.62 o 0 4 2 2663.76 2575.00 35.80 o 1 4 2 314.84 380.10 10.71 o 2 4 2 772.83 781.39 16.69 o 3 4 2 982.64 991.02 17.02 o 4 4 2 711.84 707.45 15.15 o 5 4 2 385.24 367.88 11.87 o 6 4 2 199.59 211.46 12.68 o 7 4 2 222.69 217.46 16.99 o 8 4 2 44.12 38.58 23.23 o -9 5 2 316.54 309.49 17.04 o -8 5 2 85.35 106.30 16.40 o -7 5 2 729.72 712.16 19.88 o -6 5 2 71.40 88.17 8.58 o -5 5 2 1187.07 1209.41 19.36 o -4 5 2 3923.41 3842.09 44.97 o -3 5 2 339.04 350.81 8.87 o -2 5 2 799.55 751.39 13.02 o -1 5 2 6269.93 6607.10 82.26 o 0 5 2 506.34 484.90 12.61 o 1 5 2 4429.40 4611.77 60.78 o 2 5 2 37.59 39.06 6.59 o 3 5 2 2978.75 2904.64 53.18 o 4 5 2 1072.24 1099.76 19.95 o 5 5 2 176.29 160.26 10.69 o 6 5 2 739.88 746.84 21.30 o 7 5 2 24.73 23.68 13.28 o 8 5 2 355.48 332.89 32.33 o -9 6 2 23.78 21.31 15.84 o -8 6 2 153.21 160.79 12.68 o -7 6 2 32.99 2.15 12.47 o -6 6 2 453.61 445.19 18.95 o -5 6 2 605.82 585.93 13.59 o -4 6 2 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