#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/53/2235325.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_2235325_Fobs loop_ _publ_author_name 'Gao, Ru-Qin' 'Xia, Chao-Hui' 'Li, Guo-Ting' _publ_section_title ; catena-Poly[[diaquanickel(II)]-bis(\m-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetato)] ; _journal_coeditor_code ZJ2075 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m763 _journal_page_last m764 _journal_volume 68 _journal_year 2012 _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 95.687 _cell_angle_gamma 90.000 _cell_length_a 11.8862 _cell_length_b 5.6431 _cell_length_c 15.4998 _exptl_crystal_F_000 580.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file zj2075Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.54 _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 1713.45 1804.15 20.02 o 3 0 0 3780.15 3708.95 37.13 o 4 0 0 3591.54 3477.54 39.39 o 5 0 0 55.50 28.32 5.19 o 6 0 0 1906.92 1985.83 32.53 o 7 0 0 434.91 421.54 16.36 o 8 0 0 2609.73 2550.39 62.20 o 9 0 0 3.66 11.21 6.27 o 10 0 0 84.05 69.47 13.86 o 11 0 0 8012.36 7977.10 150.81 o 12 0 0 575.11 595.54 36.77 o 14 0 0 508.15 528.27 38.34 o 1 1 0 524.70 503.74 9.61 o 2 1 0 16.51 18.14 3.54 o 3 1 0 3105.33 3148.03 27.34 o 4 1 0 111.55 127.93 6.00 o 5 1 0 0.25 -0.62 2.24 o 6 1 0 123.44 149.82 10.26 o 7 1 0 221.29 237.72 10.38 o 8 1 0 1399.46 1412.30 23.04 o 9 1 0 95.95 105.03 8.45 o 10 1 0 19.53 20.92 6.54 o 11 1 0 370.94 374.47 17.66 o 12 1 0 2.16 3.23 7.74 o 13 1 0 0.03 1.85 8.24 o 0 2 0 3293.74 3308.44 38.51 o 1 2 0 51.86 48.78 3.96 o 2 2 0 5.16 -0.81 2.39 o 3 2 0 1283.22 1253.14 16.88 o 4 2 0 1944.85 1938.94 29.82 o 5 2 0 4.81 -2.94 2.94 o 6 2 0 43.21 57.31 6.01 o 7 2 0 2238.94 2119.33 36.81 o 8 2 0 1478.52 1527.78 34.85 o 9 2 0 22.51 28.94 7.89 o 10 2 0 26.01 19.80 7.24 o 11 2 0 1136.56 1160.71 46.95 o 12 2 0 432.71 393.70 31.45 o 13 2 0 4.38 -4.99 8.50 o 1 3 0 24.08 16.48 3.81 o 2 3 0 300.07 330.66 9.68 o 3 3 0 484.03 564.38 13.98 o 4 3 0 51.71 44.29 7.44 o 5 3 0 371.84 348.73 16.27 o 6 3 0 179.20 213.35 14.31 o 7 3 0 185.14 210.56 19.20 o 8 3 0 137.77 137.25 13.69 o 9 3 0 1.57 1.85 6.22 o 10 3 0 508.22 497.11 24.07 o 11 3 0 2.06 -1.47 7.61 o 12 3 0 28.51 17.46 9.80 o 0 4 0 2471.96 2433.67 42.79 o 1 4 0 3436.02 3615.59 37.79 o 2 4 0 200.65 197.55 11.27 o 3 4 0 1974.18 1998.09 37.69 o 4 4 0 2170.80 2081.01 42.99 o 5 4 0 183.83 186.27 14.86 o 6 4 0 2.73 -6.18 6.18 o 7 4 0 1527.71 1511.51 37.28 o 8 4 0 38.88 42.99 11.57 o 9 4 0 15.35 12.39 8.33 o 10 4 0 631.13 566.49 27.99 o 11 4 0 988.92 968.16 35.50 o 1 5 0 983.29 949.45 32.86 o 2 5 0 175.25 164.81 14.13 o 3 5 0 123.88 130.35 13.39 o 4 5 0 128.18 129.32 16.40 o 5 5 0 228.73 243.36 18.35 o 6 5 0 542.31 523.39 31.42 o 7 5 0 31.44 18.21 12.23 o 8 5 0 131.44 114.15 14.94 o 9 5 0 0.51 4.68 8.73 o 0 6 0 508.80 527.15 54.54 o 1 6 0 271.51 322.52 32.06 o 2 6 0 511.52 547.84 30.56 o 3 6 0 123.88 137.31 29.00 o 4 6 0 907.99 900.27 38.73 o 5 6 0 7.48 17.00 9.22 o 6 6 0 7.99 2.94 9.04 o -13 1 1 556.23 531.45 25.86 o -12 1 1 291.19 285.80 16.84 o -11 1 1 263.62 290.57 15.84 o -10 1 1 1191.52 1220.87 26.66 o -9 1 1 116.59 121.21 9.03 o -8 1 1 77.98 70.56 8.46 o -7 1 1 77.01 53.38 5.82 o -6 1 1 4565.33 4415.01 34.43 o -5 1 1 1647.21 1718.65 23.56 o -4 1 1 333.76 312.38 7.60 o -3 1 1 9636.42 10021.93 57.69 o -2 1 1 5773.49 5809.75 35.83 o -1 1 1 8.54 8.79 3.44 o 0 1 1 11299.31 11453.00 66.94 o 1 1 1 6677.02 6438.48 48.49 o 2 1 1 1058.25 1043.15 16.13 o 3 1 1 1793.04 1833.79 47.54 o 4 1 1 192.84 266.17 7.81 o 5 1 1 3443.00 3406.78 31.03 o 6 1 1 950.63 996.51 21.34 o 7 1 1 7.82 11.12 3.40 o 8 1 1 4832.11 4743.86 45.60 o 9 1 1 2797.44 2868.88 40.59 o 10 1 1 47.75 46.32 7.82 o 11 1 1 298.55 280.92 16.02 o 12 1 1 1424.49 1442.06 40.30 o 13 1 1 757.92 758.52 30.86 o -13 2 1 136.41 120.35 15.49 o -12 2 1 51.93 36.68 10.77 o -11 2 1 144.65 166.61 15.22 o -10 2 1 13.36 21.23 7.66 o -9 2 1 0.02 -1.62 5.37 o -8 2 1 533.78 580.00 20.45 o -7 2 1 151.85 157.97 11.95 o -6 2 1 295.52 298.70 15.79 o -5 2 1 158.20 165.44 6.48 o -4 2 1 1764.40 1947.84 21.45 o -3 2 1 2781.84 3090.37 26.49 o -2 2 1 11.63 5.47 2.64 o -1 2 1 123.13 139.47 5.83 o 0 2 1 36.20 25.24 3.50 o 1 2 1 1001.60 991.08 13.19 o 2 2 1 39.16 43.36 5.17 o 3 2 1 2.59 -2.38 3.54 o 4 2 1 1528.70 1570.10 38.42 o 5 2 1 1.46 3.11 4.53 o 6 2 1 0.50 -4.20 4.20 o 7 2 1 629.94 668.65 20.91 o 8 2 1 388.49 419.89 21.46 o 9 2 1 168.29 149.76 13.63 o 10 2 1 595.48 651.08 24.51 o 11 2 1 36.47 35.51 9.49 o 12 2 1 124.03 113.64 14.65 o 13 2 1 117.65 128.58 16.05 o -12 3 1 40.62 14.20 9.23 o -11 3 1 386.10 412.84 23.38 o -10 3 1 336.73 396.04 25.79 o -9 3 1 1867.34 1909.40 41.23 o -8 3 1 167.18 123.31 12.97 o -7 3 1 4468.04 4511.60 60.48 o -6 3 1 4714.07 4409.18 66.15 o -5 3 1 1362.08 1334.69 29.03 o -4 3 1 9.23 4.91 3.75 o -3 3 1 5433.54 5482.31 43.71 o -2 3 1 2622.40 2545.54 32.94 o -1 3 1 576.25 632.71 19.58 o 0 3 1 1762.57 1772.85 25.27 o 1 3 1 2232.18 2140.39 24.31 o 2 3 1 4296.56 4394.15 40.70 o 3 3 1 222.51 237.88 9.57 o 4 3 1 4123.83 4038.06 63.10 o 5 3 1 3014.13 2931.78 49.37 o 6 3 1 1356.45 1295.12 30.10 o 7 3 1 44.94 42.24 8.36 o 8 3 1 1730.70 1642.20 37.26 o 9 3 1 505.90 472.99 22.74 o 10 3 1 394.78 364.67 21.37 o 11 3 1 453.90 441.92 24.39 o 12 3 1 769.29 757.85 31.72 o -11 4 1 127.34 130.00 16.46 o -10 4 1 110.66 94.98 13.65 o -9 4 1 1192.76 1147.39 34.71 o -8 4 1 225.28 216.67 18.69 o -7 4 1 164.11 163.26 15.03 o -6 4 1 22.44 17.06 7.43 o -5 4 1 2.45 2.00 7.01 o -4 4 1 4.25 2.37 6.00 o -3 4 1 460.68 471.26 19.42 o -2 4 1 63.45 46.31 8.16 o -1 4 1 536.67 537.07 14.45 o 0 4 1 240.06 268.29 11.83 o 1 4 1 606.92 591.91 16.85 o 2 4 1 3013.54 3009.75 51.66 o 3 4 1 5.89 9.04 5.74 o 4 4 1 32.24 33.23 11.24 o 5 4 1 19.58 15.91 7.15 o 6 4 1 59.10 43.38 13.03 o 7 4 1 1.47 0.41 6.52 o 8 4 1 0.90 -1.32 6.65 o 9 4 1 40.69 55.51 12.29 o 10 4 1 130.94 130.50 15.83 o 11 4 1 55.15 62.53 13.29 o -9 5 1 34.26 45.70 11.77 o -8 5 1 164.49 164.08 17.85 o -7 5 1 434.89 405.84 23.95 o -6 5 1 73.19 67.79 12.23 o -5 5 1 183.44 171.69 26.31 o -4 5 1 93.99 115.82 13.27 o -3 5 1 564.62 612.99 24.32 o -2 5 1 2583.37 2679.89 71.72 o -1 5 1 626.89 608.60 27.10 o 0 5 1 32.42 20.82 7.79 o 1 5 1 1344.80 1349.42 46.46 o 2 5 1 489.96 488.42 25.92 o 3 5 1 192.06 184.88 15.81 o 4 5 1 164.91 189.85 18.50 o 5 5 1 117.31 97.76 13.01 o 6 5 1 64.64 108.19 14.21 o 7 5 1 23.14 18.56 9.49 o 8 5 1 139.36 130.97 15.92 o 9 5 1 784.57 827.97 39.52 o -6 6 1 0.14 1.23 9.21 o -5 6 1 91.07 102.41 15.13 o -4 6 1 8.90 13.62 10.36 o -3 6 1 12.08 10.68 10.48 o -2 6 1 66.76 54.58 13.11 o -1 6 1 12.01 14.40 12.57 o 0 6 1 55.25 82.28 34.34 o 1 6 1 215.37 190.79 35.92 o 2 6 1 250.14 263.27 23.20 o 3 6 1 7.86 3.17 10.23 o 4 6 1 447.34 466.49 26.36 o 5 6 1 48.82 26.58 10.68 o 6 6 1 76.66 54.71 12.86 o -14 0 2 138.39 88.93 20.21 o -13 0 2 624.66 600.72 45.25 o -12 0 2 2557.31 2513.53 94.30 o -11 0 2 149.96 113.14 17.26 o -10 0 2 2.53 2.24 6.28 o -9 0 2 3592.46 3658.98 55.78 o -8 0 2 172.02 136.91 17.42 o -7 0 2 505.33 451.22 18.66 o -6 0 2 1410.18 1273.12 25.63 o -5 0 2 28590.13 29314.12 214.94 o -4 0 2 10071.14 9724.55 103.45 o -3 0 2 13862.81 13788.32 104.80 o -2 0 2 3515.96 3515.72 42.33 o -1 0 2 11452.70 11728.50 106.56 o 0 0 2 256.98 240.73 9.36 o 1 0 2 2268.16 2177.67 22.50 o 2 0 2 1190.63 1172.62 19.63 o 3 0 2 155.94 197.85 8.26 o 4 0 2 366.36 382.90 12.20 o 5 0 2 404.31 379.60 23.97 o 6 0 2 8884.51 9102.11 87.66 o 7 0 2 1932.94 1868.50 34.52 o 8 0 2 1561.61 1640.95 34.25 o 9 0 2 768.78 718.08 24.29 o 10 0 2 2602.02 2772.25 66.09 o 11 0 2 24.34 19.60 10.87 o 12 0 2 37.80 53.90 22.31 o 13 0 2 1041.22 1066.13 69.46 o -13 1 2 44.98 43.66 15.27 o -12 1 2 21.46 8.14 6.59 o -11 1 2 383.47 371.03 18.52 o -10 1 2 20.33 21.16 6.37 o -9 1 2 251.73 252.42 11.65 o -8 1 2 54.79 59.81 5.69 o -7 1 2 441.99 452.87 11.04 o -6 1 2 15.24 20.37 3.60 o -5 1 2 5232.82 5475.90 56.77 o -4 1 2 3538.76 3710.39 29.73 o -3 1 2 496.51 502.21 9.08 o -2 1 2 231.13 224.86 5.89 o -1 1 2 217.27 205.45 5.46 o 0 1 2 10488.89 10695.23 58.17 o 1 1 2 3693.05 3642.67 28.17 o 2 1 2 170.78 141.12 6.91 o 3 1 2 2577.21 2492.62 26.40 o 4 1 2 259.60 247.65 8.14 o 5 1 2 0.11 2.59 2.32 o 6 1 2 99.61 102.70 6.59 o 7 1 2 2170.32 2202.93 24.21 o 8 1 2 438.52 449.77 19.99 o 9 1 2 322.96 319.22 15.18 o 10 1 2 78.52 74.06 11.24 o 11 1 2 14.45 14.75 6.65 o 12 1 2 390.87 415.39 23.16 o 13 1 2 20.00 14.59 9.62 o -13 2 2 291.05 298.66 21.19 o -12 2 2 1139.11 1114.74 46.84 o -11 2 2 49.99 55.79 10.63 o -10 2 2 10.60 7.83 6.53 o -9 2 2 866.19 862.50 25.56 o -8 2 2 2139.93 2115.88 38.02 o -7 2 2 548.31 539.52 15.50 o -6 2 2 955.21 924.21 15.71 o -5 2 2 6588.33 6691.25 48.96 o -4 2 2 21.59 12.77 3.19 o -3 2 2 1041.05 1186.83 21.11 o -2 2 2 243.97 231.08 7.42 o -1 2 2 4080.49 4051.01 32.16 o 0 2 2 174.02 209.73 11.26 o 1 2 2 44.29 64.88 4.54 o 2 2 2 3291.48 3270.46 30.79 o 3 2 2 4471.18 4418.67 78.42 o 4 2 2 123.76 118.12 9.14 o 5 2 2 1015.75 932.59 22.29 o 6 2 2 7459.95 7127.48 74.13 o 7 2 2 745.40 737.44 25.39 o 8 2 2 114.39 149.31 14.34 o 9 2 2 1107.69 1009.69 28.80 o 10 2 2 866.91 812.62 32.97 o 11 2 2 14.25 18.60 8.66 o 12 2 2 10.50 2.09 8.05 o 13 2 2 660.13 698.75 36.22 o -12 3 2 34.65 45.99 11.49 o -11 3 2 129.04 144.38 15.77 o -10 3 2 0.28 5.63 7.24 o -9 3 2 20.61 6.42 6.76 o -8 3 2 565.63 542.66 22.05 o -7 3 2 110.82 136.38 12.56 o -6 3 2 1118.46 1069.28 26.87 o -5 3 2 1.17 -1.51 4.73 o -4 3 2 227.14 244.45 9.69 o -3 3 2 252.14 252.14 9.12 o -2 3 2 1361.08 1456.43 31.73 o -1 3 2 388.48 443.84 11.40 o 0 3 2 306.35 298.29 9.58 o 1 3 2 1.34 0.97 2.99 o 2 3 2 281.48 294.35 13.26 o 3 3 2 488.30 528.42 13.25 o 4 3 2 1.40 2.00 5.14 o 5 3 2 1673.97 1595.59 37.38 o 6 3 2 425.04 407.89 18.68 o 7 3 2 31.31 27.95 7.38 o 8 3 2 117.33 115.27 18.32 o 9 3 2 58.50 54.09 10.34 o 10 3 2 16.40 15.27 8.89 o 11 3 2 17.90 13.71 9.00 o 12 3 2 77.46 58.59 12.27 o -11 4 2 22.07 26.34 10.48 o -10 4 2 105.86 89.79 13.94 o -9 4 2 1183.75 1179.04 86.20 o -8 4 2 213.86 220.72 17.65 o -7 4 2 31.70 30.20 8.12 o -6 4 2 1932.90 1929.69 40.33 o -5 4 2 3098.55 3265.44 83.96 o -4 4 2 1221.33 1207.08 43.03 o -3 4 2 235.49 262.47 15.35 o -2 4 2 1086.89 1061.53 19.88 o -1 4 2 3027.66 3115.16 53.58 o 0 4 2 167.61 171.41 9.31 o 1 4 2 326.64 337.85 13.85 o 2 4 2 2387.65 2370.22 40.76 o 3 4 2 162.14 135.78 12.64 o 4 4 2 51.44 28.22 10.13 o 5 4 2 502.98 476.69 21.50 o 6 4 2 1867.96 2042.49 42.34 o 7 4 2 1211.49 1152.63 32.68 o 8 4 2 32.13 17.56 8.82 o 9 4 2 81.62 95.81 19.39 o 10 4 2 1512.46 1552.17 42.42 o 11 4 2 237.36 215.40 23.19 o -9 5 2 1.05 0.06 9.12 o -8 5 2 161.84 156.54 17.34 o -7 5 2 1.72 -7.70 9.57 o -6 5 2 371.69 419.27 23.10 o -5 5 2 16.88 11.28 7.81 o -4 5 2 680.18 633.55 29.63 o -3 5 2 6.28 3.73 8.79 o -2 5 2 108.49 135.78 13.38 o -1 5 2 61.62 65.02 10.30 o 0 5 2 448.16 529.02 26.06 o 1 5 2 581.54 573.18 22.77 o 2 5 2 66.05 47.45 9.51 o 3 5 2 31.82 13.23 7.74 o 4 5 2 44.05 27.66 8.70 o 5 5 2 763.79 775.58 28.65 o 6 5 2 17.08 12.10 8.28 o 7 5 2 238.91 236.69 31.60 o 8 5 2 103.38 82.63 13.35 o 9 5 2 1.11 10.20 9.76 o -6 6 2 116.32 155.00 24.35 o -5 6 2 620.26 736.96 37.16 o -4 6 2 101.31 104.81 17.26 o -3 6 2 341.63 371.86 41.07 o -2 6 2 612.82 515.90 37.96 o -1 6 2 800.27 797.26 74.42 o 0 6 2 31.56 34.34 15.74 o 1 6 2 32.43 31.96 11.89 o 2 6 2 602.23 575.26 31.76 o 3 6 2 581.71 583.05 32.20 o 4 6 2 278.02 299.07 22.13 o 5 6 2 223.42 237.06 20.59 o -13 1 3 2.98 -7.68 11.48 o -12 1 3 762.15 704.28 23.07 o -11 1 3 1226.53 1220.54 31.47 o -10 1 3 255.30 303.92 13.35 o -9 1 3 249.62 236.66 11.27 o -8 1 3 4306.79 4225.65 37.81 o -7 1 3 5186.24 5047.75 43.48 o -6 1 3 96.46 64.70 6.07 o -5 1 3 2261.78 2303.33 31.26 o -4 1 3 7152.58 7145.98 47.83 o -3 1 3 156.01 134.65 5.40 o -2 1 3 937.85 965.00 12.33 o -1 1 3 619.82 570.36 9.03 o 0 1 3 5983.77 5939.79 37.44 o 1 1 3 5696.19 5893.93 37.27 o 2 1 3 3528.43 3596.37 26.54 o 3 1 3 8238.42 8143.14 49.82 o 4 1 3 7067.86 6989.66 49.45 o 5 1 3 785.36 754.30 11.92 o 6 1 3 1925.17 1907.91 21.10 o 7 1 3 5516.11 5341.58 47.63 o 8 1 3 340.79 335.20 14.52 o 9 1 3 94.92 99.90 10.06 o 10 1 3 26.94 20.02 6.87 o 11 1 3 865.73 931.69 29.89 o 12 1 3 345.08 366.96 30.20 o 13 1 3 37.04 30.37 10.85 o -13 2 3 40.95 46.98 11.22 o -12 2 3 612.68 617.51 26.40 o -11 2 3 0.01 -2.50 6.33 o -10 2 3 108.93 104.21 11.78 o -9 2 3 1066.51 1032.75 27.73 o -8 2 3 528.91 520.37 26.05 o -7 2 3 207.27 233.23 11.44 o -6 2 3 124.36 130.56 9.83 o -5 2 3 7.28 7.35 3.85 o -4 2 3 428.27 439.16 10.41 o -3 2 3 682.92 788.59 13.43 o -2 2 3 2033.18 2192.70 22.86 o -1 2 3 1738.48 1710.27 19.43 o 0 2 3 228.38 230.77 7.34 o 1 2 3 960.68 1039.09 13.92 o 2 2 3 3.04 0.41 2.69 o 3 2 3 5.38 -3.35 3.35 o 4 2 3 1230.87 1254.78 25.02 o 5 2 3 1082.25 1188.33 25.73 o 6 2 3 178.39 198.87 12.97 o 7 2 3 297.47 275.44 15.34 o 8 2 3 304.27 327.33 17.50 o 9 2 3 0.95 0.21 5.59 o 10 2 3 50.03 40.23 17.59 o 11 2 3 17.13 10.01 7.83 o 12 2 3 23.24 23.67 11.45 o 13 2 3 131.75 160.02 20.83 o -12 3 3 818.98 861.90 41.60 o -11 3 3 1226.34 1189.79 34.94 o -10 3 3 1214.06 1219.69 47.23 o -9 3 3 460.19 470.26 21.93 o -8 3 3 1293.71 1324.58 33.36 o -7 3 3 1636.07 1492.72 32.79 o -6 3 3 56.98 52.55 11.56 o -5 3 3 609.58 624.67 30.39 o -4 3 3 1325.06 1300.50 20.06 o -3 3 3 1101.57 1062.80 17.86 o -2 3 3 817.93 881.22 21.03 o -1 3 3 2184.91 2102.09 25.27 o 0 3 3 1463.49 1417.65 20.01 o 1 3 3 3600.98 3671.90 37.74 o 2 3 3 1024.57 1142.96 20.18 o 3 3 3 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