#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:18:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181029 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/09/2210958.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_2210958_Fobs loop_ _publ_author_name 'Zhong, Rui-Qin' 'Zou, Ru-Qiang' 'Xu, Qiang' _publ_section_title ; Diaquabis(5-carboxy-1H-imidazole-4-carboxylato-\k^2^N,O)zinc(II)--4,4'-bipyridine (1/1) ; _journal_coeditor_code DN2064 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2789 _journal_page_last m2790 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.317 _cell_angle_beta 86.687 _cell_angle_gamma 72.588 _cell_length_a 5.0195 _cell_length_b 6.6503 _cell_length_c 17.0480 _exptl_crystal_F_000 290.00 _reflns_d_resolution_high 0.8101 _cod_data_source_file dn2064Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.89 _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 4661.99 4077.87 39.61 o 2 0 0 146.47 165.11 1.79 o 3 0 0 223.20 211.13 4.66 o 4 0 0 7.93 7.05 0.80 o 5 0 0 60.35 59.13 2.18 o -5 1 0 5.65 7.09 0.97 o -4 1 0 10.43 9.09 0.90 o -3 1 0 561.89 560.79 5.93 o -2 1 0 707.77 694.47 6.78 o -1 1 0 2.23 1.95 0.23 o 0 1 0 1449.91 1355.04 22.35 o 1 1 0 100.24 96.84 1.07 o 2 1 0 196.64 217.10 2.29 o 3 1 0 951.18 989.90 9.62 o 4 1 0 215.50 216.49 3.11 o 5 1 0 7.98 8.81 1.01 o 6 1 0 18.89 17.48 1.49 o -5 2 0 29.64 32.33 1.78 o -4 2 0 130.85 135.09 3.46 o -3 2 0 108.35 109.79 1.69 o -2 2 0 56.84 49.99 0.92 o -1 2 0 300.33 297.43 5.16 o 0 2 0 567.66 569.05 9.50 o 1 2 0 3406.57 3410.55 39.95 o 2 2 0 270.15 256.34 2.70 o 3 2 0 165.63 144.99 1.73 o 4 2 0 1143.20 1171.87 14.07 o 5 2 0 2.20 2.24 0.75 o 6 2 0 26.33 24.42 1.68 o -4 3 0 178.52 184.40 4.41 o -3 3 0 330.62 335.57 6.69 o -2 3 0 277.60 284.57 3.72 o -1 3 0 334.28 313.50 5.58 o 0 3 0 11.08 9.85 0.46 o 1 3 0 3326.37 3729.87 59.97 o 2 3 0 3374.15 3624.26 41.72 o 3 3 0 53.33 42.70 0.82 o 4 3 0 63.37 62.36 1.06 o 5 3 0 43.84 42.66 1.78 o 6 3 0 8.97 7.85 1.15 o -4 4 0 138.48 137.83 3.76 o -3 4 0 154.16 160.58 3.88 o -2 4 0 33.20 29.79 1.20 o -1 4 0 123.66 113.52 2.58 o 0 4 0 1513.10 1632.39 26.84 o 1 4 0 665.20 781.69 13.34 o 2 4 0 43.42 41.32 1.45 o 3 4 0 7.85 6.20 1.23 o 4 4 0 56.56 60.05 1.11 o 5 4 0 76.99 79.06 2.16 o 6 4 0 49.43 47.67 2.14 o -3 5 0 192.39 203.17 4.81 o -2 5 0 210.15 201.98 4.32 o -1 5 0 14.97 14.48 0.71 o 0 5 0 59.49 52.81 1.78 o 1 5 0 122.17 129.36 3.11 o 2 5 0 583.17 623.73 11.08 o 3 5 0 1765.68 1777.02 29.44 o 4 5 0 522.98 510.72 9.36 o 5 5 0 120.02 123.89 2.32 o -1 6 0 32.54 37.29 1.66 o 0 6 0 172.11 178.86 4.15 o 1 6 0 137.41 139.87 3.48 o 2 6 0 185.87 157.56 3.80 o 3 6 0 21.63 24.51 1.43 o 4 6 0 313.94 309.62 6.38 o 5 6 0 52.26 49.12 2.08 o -1 7 0 0.67 2.58 0.84 o 0 7 0 7.67 7.30 1.05 o 1 7 0 168.18 175.75 4.34 o 2 7 0 75.58 86.59 2.79 o 3 7 0 54.77 51.35 2.14 o 4 7 0 161.05 148.79 3.97 o 1 8 0 82.37 90.48 3.11 o 2 8 0 45.48 52.04 2.33 o 3 8 0 3.89 3.59 1.07 o -2 -8 1 202.48 203.28 5.08 o -1 -8 1 103.36 101.16 3.29 o -4 -7 1 56.03 61.71 2.39 o -3 -7 1 55.09 54.70 2.24 o -2 -7 1 285.56 278.23 6.06 o -1 -7 1 64.21 65.53 2.37 o 0 -7 1 0.73 1.53 0.76 o 1 -7 1 46.53 45.99 2.01 o -5 -6 1 54.36 53.15 2.14 o -4 -6 1 71.50 69.39 2.37 o -3 -6 1 83.51 84.50 2.60 o -2 -6 1 144.36 136.30 3.50 o -1 -6 1 473.14 507.23 9.53 o 0 -6 1 183.79 188.19 4.30 o 1 -6 1 15.59 16.93 1.26 o -5 -5 1 114.32 113.66 3.04 o -4 -5 1 331.78 322.12 4.54 o -3 -5 1 846.57 841.63 14.58 o -2 -5 1 77.28 82.00 2.35 o -1 -5 1 19.33 22.14 1.22 o 0 -5 1 91.40 85.04 2.37 o 1 -5 1 17.78 15.63 1.05 o 2 -5 1 189.75 196.00 4.24 o 3 -5 1 59.90 67.46 2.37 o -6 -4 1 31.50 30.51 1.76 o -5 -4 1 499.05 524.50 10.03 o -4 -4 1 260.05 269.30 3.14 o -3 -4 1 344.97 341.41 6.73 o -2 -4 1 345.83 336.53 4.48 o -1 -4 1 6.31 2.69 0.50 o 0 -4 1 337.77 331.17 4.18 o 1 -4 1 112.24 97.82 2.35 o 2 -4 1 42.49 44.19 1.53 o 3 -4 1 45.63 47.65 1.83 o 4 -4 1 16.80 18.30 1.43 o -6 -3 1 133.24 125.25 3.61 o -5 -3 1 73.07 72.43 2.33 o -4 -3 1 17.09 15.28 0.57 o -3 -3 1 505.77 533.42 5.45 o -2 -3 1 1435.97 1537.31 14.78 o -1 -3 1 771.29 801.92 9.60 o 0 -3 1 1096.58 1079.43 17.79 o 1 -3 1 1346.36 1337.29 21.91 o 2 -3 1 108.13 111.08 2.46 o 3 -3 1 101.96 99.12 2.64 o 4 -3 1 333.31 360.57 7.41 o -6 -2 1 59.39 58.06 2.37 o -5 -2 1 33.37 31.75 1.55 o -4 -2 1 183.62 179.92 2.16 o -3 -2 1 33.18 26.16 0.82 o -2 -2 1 20.71 9.12 0.36 o -1 -2 1 1636.55 1608.96 18.65 o 0 -2 1 234.34 246.84 4.32 o 1 -2 1 3.02 5.25 0.48 o 2 -2 1 248.22 238.94 2.57 o 3 -2 1 1.15 1.52 0.53 o 4 -2 1 159.00 163.16 3.94 o 5 -2 1 182.66 183.93 4.59 o -6 -1 1 143.10 141.17 3.94 o -5 -1 1 83.76 83.53 2.60 o -4 -1 1 840.88 875.02 15.53 o -3 -1 1 1046.55 1071.41 10.39 o -2 -1 1 86.27 85.00 1.03 o -1 -1 1 598.52 585.62 5.70 o 0 -1 1 941.68 970.42 11.27 o 1 -1 1 21.04 15.76 0.66 o 2 -1 1 2241.31 2266.36 21.51 o 3 -1 1 405.13 416.19 8.95 o 4 -1 1 252.85 253.81 5.37 o 5 -1 1 156.04 159.99 4.07 o -5 0 1 110.32 104.83 3.02 o -4 0 1 119.29 116.71 2.98 o -3 0 1 3.75 3.70 0.38 o -2 0 1 759.13 761.73 7.39 o -1 0 1 2226.82 2147.03 40.68 o 1 0 1 477.83 522.31 6.21 o 2 0 1 112.88 89.58 1.07 o 3 0 1 247.24 250.66 3.31 o 4 0 1 12.94 11.83 0.96 o 5 0 1 112.07 108.10 3.08 o -5 1 1 41.49 42.57 1.89 o -4 1 1 24.67 27.21 1.36 o -3 1 1 136.75 129.64 1.60 o -2 1 1 664.62 663.98 6.55 o -1 1 1 321.90 340.97 4.08 o 0 1 1 1985.47 2016.14 33.32 o 1 1 1 1715.06 1682.43 16.25 o 2 1 1 275.28 305.15 3.10 o 3 1 1 716.72 735.88 7.23 o 4 1 1 221.74 227.03 3.26 o 5 1 1 50.58 48.18 1.91 o 6 1 1 280.28 275.65 6.30 o -5 2 1 100.21 98.22 3.10 o -4 2 1 202.54 200.78 4.59 o -3 2 1 274.79 276.38 3.82 o -2 2 1 148.50 129.17 1.82 o -1 2 1 1.90 2.03 0.31 o 0 2 1 309.44 293.63 5.14 o 1 2 1 746.49 781.48 12.92 o 2 2 1 1098.02 1110.40 10.71 o 3 2 1 1517.81 1554.52 14.94 o 4 2 1 509.47 532.43 6.77 o 5 2 1 242.45 240.00 5.31 o 6 2 1 216.41 215.18 5.20 o -4 3 1 16.26 17.48 1.24 o -3 3 1 90.00 88.25 2.50 o -2 3 1 3.66 2.90 0.35 o -1 3 1 51.74 41.11 1.18 o 0 3 1 203.60 197.78 3.76 o 1 3 1 144.56 118.34 2.54 o 2 3 1 443.64 430.48 7.55 o 3 3 1 2.60 2.03 0.27 o 4 3 1 112.46 111.20 1.55 o 5 3 1 146.72 142.43 3.61 o 6 3 1 3.76 1.95 0.88 o -4 4 1 21.35 23.23 1.53 o -3 4 1 74.42 76.42 2.43 o -2 4 1 157.88 159.17 2.67 o -1 4 1 654.68 682.09 7.94 o 0 4 1 704.12 718.49 12.28 o 1 4 1 293.64 305.84 5.73 o 2 4 1 777.92 864.59 14.67 o 3 4 1 8.62 8.16 0.80 o 4 4 1 79.88 82.71 1.33 o 5 4 1 443.41 442.47 5.99 o 6 4 1 113.21 109.84 3.34 o -3 5 1 70.73 72.49 2.50 o -2 5 1 57.98 63.30 2.03 o -1 5 1 12.75 11.44 0.97 o 0 5 1 72.59 65.97 2.03 o 1 5 1 266.58 271.37 5.39 o 2 5 1 566.07 588.69 10.53 o 3 5 1 889.40 890.61 15.38 o 4 5 1 488.88 518.04 9.51 o 5 5 1 60.19 61.79 2.12 o -2 6 1 24.70 25.05 1.39 o -1 6 1 17.89 19.43 1.28 o 0 6 1 1.18 1.13 0.69 o 1 6 1 66.13 65.99 2.18 o 2 6 1 145.80 142.53 3.55 o 3 6 1 308.50 289.37 5.96 o 4 6 1 114.67 109.11 3.04 o 5 6 1 8.27 9.29 1.17 o -1 7 1 65.50 71.47 2.46 o 0 7 1 88.98 90.96 2.81 o 1 7 1 271.29 296.02 6.34 o 2 7 1 83.28 89.79 2.85 o 3 7 1 23.08 27.13 1.60 o 4 7 1 151.53 140.27 3.80 o 1 8 1 132.56 128.25 3.73 o 2 8 1 69.79 71.07 2.69 o 3 8 1 19.93 24.15 1.68 o -2 -8 2 11.24 14.21 1.47 o -1 -8 2 10.41 11.23 1.34 o -4 -7 2 43.72 45.93 2.06 o -3 -7 2 11.53 16.39 1.41 o -2 -7 2 116.19 115.64 3.36 o -1 -7 2 266.30 283.22 6.21 o 0 -7 2 36.13 36.83 1.82 o 1 -7 2 177.83 179.82 4.41 o -5 -6 2 97.53 97.07 2.92 o -4 -6 2 76.40 73.42 2.43 o -3 -6 2 148.82 171.15 4.11 o -2 -6 2 193.62 204.14 4.60 o -1 -6 2 20.07 20.50 1.30 o 0 -6 2 6.50 7.39 0.94 o 1 -6 2 493.12 512.54 6.51 o 2 -6 2 369.36 385.47 7.62 o -4 -5 2 7.21 9.20 0.70 o -3 -5 2 46.05 34.25 1.09 o -2 -5 2 38.28 40.14 1.60 o -1 -5 2 125.26 128.98 3.13 o 0 -5 2 175.52 182.89 2.72 o 1 -5 2 155.15 155.04 3.53 o 2 -5 2 114.25 115.63 2.94 o -5 -4 2 522.06 518.98 9.90 o -4 -4 2 972.82 993.76 9.93 o -3 -4 2 580.32 603.45 6.19 o -2 -4 2 671.89 675.79 11.81 o -1 -4 2 5.15 3.08 0.55 o 0 -4 2 113.95 93.10 2.27 o 1 -4 2 642.25 605.87 10.51 o 2 -4 2 400.38 405.24 7.43 o 3 -4 2 187.54 191.40 4.34 o 4 -4 2 6.93 10.58 1.17 o -6 -3 2 2.61 3.84 0.99 o -5 -3 2 39.08 36.64 1.62 o -4 -3 2 47.40 42.70 2.01 o -3 -3 2 6.20 6.35 0.36 o -2 -3 2 1847.64 2090.85 19.97 o -1 -3 2 2623.26 2768.68 31.99 o 0 -3 2 115.81 104.89 2.27 o 1 -3 2 2.32 3.23 0.48 o 2 -3 2 204.19 212.57 2.97 o 3 -3 2 409.83 413.85 5.44 o 4 -3 2 150.61 160.31 3.99 o -6 -2 2 22.69 19.09 1.51 o -5 -2 2 6.74 10.20 1.03 o -4 -2 2 92.67 90.25 2.04 o -3 -2 2 1431.13 1512.67 14.55 o -2 -2 2 2136.10 2376.92 22.64 o -1 -2 2 156.00 139.95 1.94 o 0 -2 2 53.79 50.24 0.87 o 1 -2 2 612.01 605.96 10.13 o 2 -2 2 1199.71 1235.27 14.60 o 3 -2 2 118.70 121.56 1.98 o 4 -2 2 125.18 131.75 3.38 o 5 -2 2 130.13 127.97 3.59 o -6 -1 2 25.84 25.60 1.64 o -5 -1 2 356.36 353.68 7.24 o -4 -1 2 196.27 199.56 2.96 o -3 -1 2 685.37 714.83 7.05 o -2 -1 2 676.66 669.11 6.53 o -1 -1 2 2227.01 2233.03 21.46 o 0 -1 2 1628.56 1530.78 17.90 o 1 -1 2 71.41 88.12 1.29 o 2 -1 2 1085.02 1115.81 10.74 o 3 -1 2 412.12 404.25 5.19 o 4 -1 2 41.53 40.24 1.62 o 5 -1 2 184.42 180.22 4.45 o -5 0 2 96.91 96.71 2.88 o -4 0 2 125.81 121.97 3.06 o -3 0 2 224.41 236.01 2.57 o -2 0 2 219.97 212.12 3.04 o -1 0 2 1537.41 1396.08 23.19 o 0 0 2 490.17 473.10 5.60 o 1 0 2 57.82 69.70 1.80 o 2 0 2 832.97 813.12 9.70 o 3 0 2 48.35 48.53 1.05 o 4 0 2 25.64 25.71 1.21 o 5 0 2 164.91 166.50 4.11 o -5 1 2 0.61 0.67 0.69 o -4 1 2 51.27 47.95 1.76 o -3 1 2 65.79 67.59 1.36 o -2 1 2 2710.25 2828.43 32.72 o 0 1 2 5368.85 5478.40 89.64 o 1 1 2 5.53 9.55 0.80 o 2 1 2 3.23 9.00 0.76 o 3 1 2 52.08 41.48 0.68 o 4 1 2 314.90 303.72 4.17 o 5 1 2 159.15 151.39 3.80 o 6 1 2 160.46 156.26 4.24 o -5 2 2 1.29 1.05 0.78 o -4 2 2 369.93 352.84 7.16 o -3 2 2 126.12 125.98 2.08 o -2 2 2 150.61 152.57 2.10 o -1 2 2 607.34 599.07 7.13 o 0 2 2 103.26 109.09 2.14 o 1 2 2 1720.21 1882.81 30.42 o 2 2 2 1870.98 1983.51 23.32 o 3 2 2 350.76 356.63 3.73 o 4 2 2 110.39 101.93 1.81 o 5 2 2 3.26 3.82 0.84 o 6 2 2 142.01 138.76 3.90 o -4 3 2 67.42 68.32 2.37 o -3 3 2 34.54 34.73 0.99 o -2 3 2 1.39 1.97 0.36 o -1 3 2 532.14 558.26 6.43 o 0 3 2 1564.04 1616.40 26.33 o 1 3 2 72.03 60.45 1.59 o 2 3 2 258.27 223.63 4.28 o 3 3 2 927.03 945.83 11.42 o 4 3 2 1.36 2.12 0.57 o 5 3 2 45.13 45.90 1.26 o 6 3 2 91.93 92.87 3.04 o -4 4 2 81.97 75.35 2.64 o -2 4 2 93.18 92.79 1.67 o -1 4 2 101.43 106.11 2.46 o 0 4 2 2461.05 2677.53 43.41 o 1 4 2 1539.16 1667.22 27.38 o 2 4 2 354.22 328.61 6.11 o 3 4 2 92.97 89.79 2.33 o 4 4 2 153.22 150.87 2.48 o 5 4 2 52.39 48.75 1.33 o 6 4 2 242.85 250.70 5.87 o -2 5 2 56.12 51.53 1.85 o -1 5 2 286.49 302.02 5.85 o 0 5 2 587.04 629.21 11.12 o 1 5 2 16.01 16.39 1.09 o 2 5 2 1.35 1.49 0.65 o 3 5 2 308.80 332.05 6.48 o 4 5 2 73.54 80.13 2.43 o 5 5 2 45.21 45.38 1.83 o -2 6 2 27.50 32.12 1.59 o -1 6 2 2.84 4.74 0.80 o 0 6 2 9.04 10.91 1.01 o 1 6 2 423.69 450.48 8.52 o 2 6 2 887.33 927.03 16.16 o 3 6 2 607.78 598.05 10.95 o 4 6 2 218.30 214.51 4.81 o 5 6 2 1.14 1.47 0.86 o 0 7 2 43.54 46.02 1.97 o 1 7 2 39.52 36.91 1.78 o 2 7 2 12.56 14.20 1.28 o 3 7 2 169.59 159.30 4.05 o 4 7 2 156.61 146.04 3.88 o 1 8 2 16.41 17.27 1.49 o 2 8 2 91.94 95.18 3.15 o 3 8 2 48.74 47.84 2.22 o -2 -8 3 0.73 -0.31 0.88 o -4 -7 3 34.71 35.94 1.87 o -3 -7 3 250.08 237.94 5.46 o -2 -7 3 201.85 191.32 4.66 o -1 -7 3 390.76 374.46 7.68 o 0 -7 3 338.33 338.70 7.07 o 1 -7 3 0.75 0.44 0.73 o -5 -6 3 16.01 20.12 1.43 o -4 -6 3 91.47 89.64 1.95 o -3 -6 3 598.39 595.51 10.97 o -2 -6 3 12.82 12.71 1.13 o -1 -6 3 1.88 1.70 0.73 o 0 -6 3 82.98 81.37 2.54 o 1 -6 3 5.73 4.81 0.55 o 2 -6 3 99.98 104.05 3.00 o -5 -5 3 89.26 88.69 2.77 o -4 -5 3 1.40 1.55 0.75 o -3 -5 3 143.35 145.33 2.50 o -2 -5 3 624.23 628.21 8.00 o -1 -5 3 231.13 230.56 4.81 o 0 -5 3 105.60 106.47 1.89 o 1 -5 3 182.52 180.81 3.99 o 2 -5 3 113.84 113.73 2.92 o -5 -4 3 508.48 505.58 9.67 o -4 -4 3 868.13 883.66 8.90 o -3 -4 3 133.46 136.42 2.24 o -2 -4 3 8.08 4.29 0.45 o -1 -4 3 2.07 1.76 0.36 o 0 -4 3 148.70 115.78 2.66 o 1 -4 3 968.96 1010.57 17.00 o 2 -4 3 72.81 68.28 1.71 o 3 -4 3 0.76 1.06 0.45 o 4 -4 3 26.79 28.39 1.68 o -6 -3 3 161.15 159.61 4.18 o -5 -3 3 87.24 94.97 2.75 o -4 -3 3 262.39 261.41 2.99 o -3 -3 3 10.36 8.91 0.61 o -2 -3 3 140.83 111.52 1.41 o -1 -3 3 1067.21 1068.86 10.00 o 0 -3 3 4.60 5.12 0.50 o 1 -3 3 87.93 82.25 1.99 o 2 -3 3 35.87 29.03 0.80 o 3 -3 3 31.40 33.58 0.98 o 4 -3 3 123.38 124.80 3.38 o -6 -2 3 33.36 34.98 1.87 o -5 -2 3 7.56 8.08 0.94 o -4 -2 3 486.63 500.82 6.50 o -3 -2 3 1041.04 1064.98 10.37 o -2 -2 3 251.44 266.56 2.81 o -1 -2 3 2526.01 2478.43 19.84 o 0 -2 3 1885.19 1807.04 20.93 o 1 -2 3 382.31 354.24 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