#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/91/2019140.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_2019140_Fobs loop_ _publ_author_name 'Guo, Cui-Lian' 'Yao, Xiao-Qiang' 'Cheng, Yong-Qiang' 'Liu, Yan' _publ_section_title ; A three-dimensional polycatenation framework: catena-poly[[diaquabis(4-{4-[4-(pyridin-4-yl)phenoxy]phenyl}pyridine)nickel(II)]-\m~2~-naphthalene-2,6-dicarboxylato] ; _journal_coeditor_code SF3203 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1022 _journal_page_last 1025 _journal_volume 69 _journal_year 2013 _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 114.048 _cell_angle_gamma 90.000 _cell_length_a 11.4739 _cell_length_b 15.9431 _cell_length_c 13.4291 _exptl_crystal_F_000 996.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sf3203Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YAO in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.66 _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 5268.20 5034.80 35.83 o 3 0 0 3346.33 3220.73 29.16 o 4 0 0 5262.74 5916.04 78.26 o 5 0 0 304.55 396.76 19.70 o 6 0 0 3395.89 3594.09 90.24 o 7 0 0 1054.04 1119.20 39.54 o 8 0 0 912.02 869.25 65.54 o 9 0 0 240.47 277.40 22.92 o 10 0 0 325.29 336.58 26.30 o 11 0 0 216.00 268.03 40.60 o 12 0 0 335.32 271.46 42.55 o 2 1 0 601.80 633.31 8.25 o 3 1 0 1976.02 1820.62 23.15 o 4 1 0 145.26 133.51 5.50 o 5 1 0 4196.20 4473.10 55.65 o 6 1 0 26.89 30.97 5.86 o 7 1 0 64.04 56.22 6.85 o 8 1 0 146.72 119.14 10.07 o 9 1 0 3.78 3.00 3.91 o 10 1 0 0.12 0.00 3.87 o 11 1 0 32.43 17.90 14.67 o 12 1 0 14.78 9.88 6.74 o 1 2 0 19168.88 19231.49 97.82 o 2 2 0 3511.16 3327.98 42.09 o 3 2 0 28.57 26.89 2.79 o 4 2 0 831.79 946.86 17.18 o 5 2 0 54.90 79.37 5.23 o 6 2 0 4106.00 4134.84 40.94 o 7 2 0 2351.28 2427.15 41.51 o 8 2 0 1126.04 1226.75 31.64 o 9 2 0 339.99 284.34 16.45 o 10 2 0 5.58 2.07 4.45 o 11 2 0 352.38 320.61 30.98 o 12 2 0 59.93 30.00 11.40 o 1 3 0 520.26 676.30 11.86 o 2 3 0 3183.18 3142.37 62.32 o 3 3 0 1561.25 1551.07 39.45 o 4 3 0 259.02 252.72 9.05 o 5 3 0 93.66 96.43 10.65 o 6 3 0 1129.94 1395.47 58.69 o 7 3 0 426.34 429.18 21.26 o 8 3 0 17.43 13.99 5.72 o 9 3 0 1.40 22.03 7.04 o 10 3 0 176.54 148.73 15.61 o 11 3 0 37.23 15.58 8.22 o 12 3 0 0.00 1.69 16.14 o 0 4 0 680.78 734.74 18.21 o 1 4 0 1979.58 1867.19 20.66 o 2 4 0 39.04 55.77 5.87 o 3 4 0 98.13 84.79 5.69 o 4 4 0 2317.69 2169.20 38.51 o 5 4 0 2597.75 2598.18 53.94 o 6 4 0 1656.33 1558.93 46.17 o 7 4 0 2630.70 2647.20 65.72 o 8 4 0 885.47 937.56 33.91 o 9 4 0 50.60 38.77 7.53 o 10 4 0 419.93 411.66 25.65 o 11 4 0 94.67 128.67 20.87 o 12 4 0 109.30 114.64 20.92 o 1 5 0 731.51 612.66 12.80 o 2 5 0 165.84 169.73 7.62 o 3 5 0 138.19 153.94 10.92 o 4 5 0 1.13 1.59 1.22 o 5 5 0 134.30 142.22 5.07 o 6 5 0 52.96 49.80 5.67 o 7 5 0 3.14 1.02 3.32 o 8 5 0 177.62 140.01 16.64 o 9 5 0 0.00 0.00 4.50 o 10 5 0 68.30 88.88 12.82 o 11 5 0 34.69 23.29 11.14 o 12 5 0 2.71 0.00 16.14 o 0 6 0 68.31 181.40 25.92 o 1 6 0 5313.84 4928.58 53.28 o 2 6 0 7.56 17.64 3.37 o 3 6 0 51.47 203.52 14.33 o 4 6 0 4941.71 4992.33 115.92 o 5 6 0 594.21 615.22 24.37 o 6 6 0 1116.89 1092.21 28.70 o 7 6 0 2337.75 2376.06 45.25 o 8 6 0 184.04 169.36 18.21 o 9 6 0 3.19 0.00 6.46 o 10 6 0 1418.83 1364.52 46.96 o 11 6 0 254.97 243.58 41.57 o 12 6 0 45.26 47.44 22.01 o 1 7 0 279.69 270.02 13.46 o 2 7 0 1517.59 1592.85 31.05 o 3 7 0 871.68 926.72 28.21 o 4 7 0 104.47 101.50 10.81 o 5 7 0 1118.22 1158.73 35.83 o 6 7 0 757.28 763.12 21.33 o 7 7 0 802.07 783.57 22.47 o 8 7 0 0.15 1.89 6.09 o 9 7 0 0.09 2.72 7.64 o 10 7 0 180.34 171.27 22.41 o 11 7 0 6.68 0.00 13.21 o 12 7 0 8.02 21.52 17.61 o 0 8 0 1161.63 1141.10 54.29 o 1 8 0 2939.07 2944.25 37.03 o 2 8 0 87.94 57.64 13.21 o 3 8 0 792.90 774.72 20.57 o 4 8 0 1802.62 1953.14 40.97 o 5 8 0 4.88 4.66 3.12 o 6 8 0 154.68 143.80 9.60 o 7 8 0 1447.91 1477.65 50.50 o 8 8 0 3.01 0.00 4.46 o 9 8 0 629.47 649.05 62.12 o 10 8 0 426.91 393.74 51.36 o 11 8 0 31.00 69.45 24.94 o 1 9 0 3.45 2.48 2.40 o 2 9 0 359.22 356.91 20.87 o 3 9 0 8.39 7.00 3.54 o 4 9 0 8.99 10.04 3.93 o 5 9 0 435.74 448.27 21.37 o 6 9 0 1.01 8.66 3.06 o 7 9 0 18.66 22.36 6.10 o 8 9 0 0.70 0.00 7.83 o 9 9 0 133.77 170.70 33.26 o 10 9 0 35.84 35.22 19.56 o 11 9 0 8.94 0.00 12.72 o 0 10 0 3511.40 3370.23 72.77 o 1 10 0 2170.53 2386.67 59.09 o 2 10 0 1789.45 1823.94 34.07 o 3 10 0 1473.13 1514.44 55.76 o 4 10 0 281.80 284.58 17.25 o 5 10 0 739.69 759.97 28.93 o 6 10 0 231.70 211.48 16.79 o 7 10 0 197.56 191.93 22.21 o 8 10 0 174.55 190.28 26.66 o 9 10 0 146.59 164.04 23.34 o 10 10 0 108.34 104.18 30.33 o 11 10 0 73.25 147.22 35.71 o 1 11 0 407.55 422.61 26.29 o 2 11 0 21.17 13.07 9.05 o 3 11 0 288.59 280.92 20.40 o 4 11 0 59.99 64.07 11.00 o 5 11 0 76.10 59.32 8.56 o 6 11 0 78.43 77.73 9.83 o 7 11 0 9.57 12.96 8.56 o 8 11 0 31.99 31.51 10.56 o 9 11 0 0.32 0.00 9.47 o 10 11 0 3.25 0.00 16.14 o 0 12 0 454.14 482.76 42.55 o 1 12 0 273.85 253.96 17.87 o 2 12 0 405.57 385.05 26.07 o 3 12 0 1126.63 1088.76 34.73 o 4 12 0 283.04 245.11 30.08 o 5 12 0 536.67 538.35 40.35 o 6 12 0 713.93 667.94 30.20 o 7 12 0 633.25 645.12 42.18 o 8 12 0 31.66 35.75 10.86 o 9 12 0 279.07 266.93 30.44 o 10 12 0 68.20 96.36 27.88 o 1 13 0 9.57 5.75 6.85 o 2 13 0 37.37 25.40 6.20 o 3 13 0 96.79 136.28 13.45 o 4 13 0 21.19 17.43 9.05 o 5 13 0 105.18 57.52 11.75 o 6 13 0 182.81 238.69 35.22 o 7 13 0 0.95 0.00 14.18 o 8 13 0 55.28 66.83 14.62 o 9 13 0 89.54 106.99 20.52 o 0 14 0 207.37 172.66 29.35 o 1 14 0 142.44 127.86 17.26 o 2 14 0 3.94 0.00 5.87 o 3 14 0 1412.00 1425.51 42.36 o 4 14 0 16.91 1.39 6.33 o 5 14 0 1.52 0.00 8.31 o 6 14 0 399.45 333.58 43.04 o 7 14 0 60.37 48.91 16.63 o 8 14 0 106.89 153.58 32.28 o 9 14 0 165.59 126.68 30.81 o 1 15 0 16.20 12.42 7.58 o 2 15 0 57.24 50.73 22.99 o 3 15 0 68.83 65.93 14.55 o 4 15 0 26.59 37.28 11.55 o 5 15 0 9.55 13.45 8.28 o 6 15 0 3.95 0.00 9.78 o 7 15 0 77.79 63.51 15.28 o 8 15 0 33.78 47.00 15.38 o 0 16 0 621.94 604.55 58.20 o 1 16 0 271.50 266.16 26.97 o 2 16 0 184.76 178.37 22.31 o 3 16 0 108.80 108.78 18.44 o 4 16 0 1.59 3.92 7.78 o 5 16 0 157.71 186.11 25.56 o 6 16 0 88.97 102.04 19.22 o 7 16 0 88.81 111.94 20.30 o 1 17 0 0.37 0.00 7.26 o 2 17 0 14.87 35.71 15.65 o 3 17 0 154.33 178.44 23.86 o 4 17 0 21.96 13.86 7.73 o 5 17 0 2.52 2.93 9.78 o 6 17 0 26.14 30.48 10.86 o 0 18 0 355.69 390.31 49.40 o 1 18 0 433.15 443.19 37.70 o 2 18 0 125.91 159.51 37.17 o 3 18 0 15.58 32.38 10.58 o 4 18 0 88.29 120.71 23.23 o 5 18 0 64.13 29.53 13.94 o 1 19 0 0.06 0.00 11.25 o 2 19 0 12.28 7.29 10.52 o 3 19 0 33.25 25.61 10.86 o -13 1 1 16.48 7.67 12.47 o -12 1 1 241.01 303.82 30.94 o -11 1 1 110.01 113.71 18.32 o -10 1 1 267.35 282.24 16.33 o -9 1 1 917.64 900.03 27.15 o -8 1 1 1514.62 1491.98 33.60 o -7 1 1 2081.61 2256.46 37.01 o -6 1 1 29.94 28.10 4.03 o -5 1 1 646.52 665.41 12.12 o -4 1 1 120.96 104.09 4.54 o -3 1 1 1228.54 1287.09 11.71 o -2 1 1 26.65 45.14 3.52 o 1 1 1 12456.27 12361.07 50.86 o 2 1 1 75.93 73.31 5.17 o 3 1 1 176.90 193.53 5.56 o 4 1 1 707.10 658.82 12.40 o 5 1 1 2035.43 2023.09 24.35 o 6 1 1 1540.86 1411.48 41.07 o 7 1 1 1017.35 1015.12 28.44 o 8 1 1 568.84 535.94 22.01 o 9 1 1 126.16 115.87 12.41 o 10 1 1 7.24 7.30 4.55 o 11 1 1 9.69 17.20 10.89 o 12 1 1 85.02 83.73 17.25 o -13 2 1 2.32 0.00 8.78 o -12 2 1 170.41 169.25 23.51 o -11 2 1 31.15 35.80 12.09 o -10 2 1 491.64 509.49 42.04 o -9 2 1 41.68 36.00 7.45 o -8 2 1 16.39 11.61 3.81 o -7 2 1 9.30 6.83 3.39 o -6 2 1 680.24 674.60 18.10 o -5 2 1 2633.27 2774.85 36.75 o -4 2 1 124.44 168.41 7.86 o -3 2 1 1.70 4.36 1.30 o -2 2 1 539.00 677.36 18.50 o -1 2 1 4296.64 4120.79 54.78 o 0 2 1 133.67 188.31 9.29 o 1 2 1 2505.38 2479.23 23.82 o 2 2 1 2489.24 2386.96 22.09 o 3 2 1 778.02 888.08 17.48 o 4 2 1 438.35 452.43 11.69 o 5 2 1 106.20 146.46 7.19 o 6 2 1 310.04 317.77 11.60 o 7 2 1 2.56 0.00 1.79 o 8 2 1 104.25 100.53 12.92 o 9 2 1 0.01 3.46 5.57 o 10 2 1 10.27 2.48 5.64 o 11 2 1 42.68 25.21 25.43 o 12 2 1 28.00 35.19 12.78 o -13 3 1 49.31 38.08 15.65 o -12 3 1 167.10 176.84 25.25 o -11 3 1 480.38 464.70 36.19 o -10 3 1 113.09 132.66 20.61 o -9 3 1 683.88 651.16 37.32 o -8 3 1 992.31 1008.57 33.37 o -7 3 1 1925.10 1819.13 36.37 o -6 3 1 691.68 668.36 20.43 o -5 3 1 451.83 413.17 20.30 o -4 3 1 2244.50 2210.53 30.50 o -3 3 1 2013.46 1845.92 53.80 o -2 3 1 1177.08 1160.18 36.19 o -1 3 1 41478.03 41863.64 229.15 o 0 3 1 108.47 108.01 13.70 o 1 3 1 4262.79 4271.80 48.71 o 2 3 1 8680.91 8239.69 40.20 o 3 3 1 2225.46 1902.70 45.64 o 4 3 1 619.60 555.38 26.41 o 5 3 1 2568.90 2514.41 54.48 o 6 3 1 154.27 158.81 12.54 o 7 3 1 956.43 945.67 32.46 o 8 3 1 1294.58 1361.89 41.85 o 9 3 1 1986.94 2068.55 55.11 o 10 3 1 10.88 10.78 7.61 o 11 3 1 67.36 69.65 14.51 o 12 3 1 160.97 181.68 25.07 o -12 4 1 35.67 25.23 9.32 o -11 4 1 165.34 147.57 22.25 o -10 4 1 327.43 330.79 22.06 o -9 4 1 1031.33 1005.51 35.95 o -8 4 1 80.98 54.38 13.94 o -7 4 1 119.89 125.06 8.63 o -6 4 1 688.56 740.95 24.16 o -5 4 1 63.58 65.59 6.91 o -4 4 1 47.12 56.25 11.74 o -3 4 1 24.14 24.55 4.23 o -2 4 1 99.79 104.09 5.68 o -1 4 1 24.34 33.82 2.73 o 0 4 1 3111.97 3148.62 28.28 o 1 4 1 9.29 10.43 2.22 o 2 4 1 7264.04 6614.51 65.14 o 3 4 1 2985.29 2718.69 29.90 o 4 4 1 1576.51 1468.81 28.24 o 5 4 1 9.19 5.91 1.76 o 6 4 1 4.05 1.88 2.55 o 7 4 1 4.87 3.09 2.33 o 8 4 1 106.34 96.31 11.65 o 9 4 1 9.40 22.44 7.23 o 10 4 1 342.13 345.38 23.97 o 11 4 1 5.91 5.77 6.79 o 12 4 1 1.50 9.78 9.82 o -12 5 1 31.77 19.06 20.05 o -11 5 1 324.45 374.68 32.38 o -10 5 1 474.59 420.86 25.57 o -9 5 1 209.21 200.06 16.70 o -8 5 1 412.63 406.79 23.90 o -7 5 1 723.57 682.22 19.16 o -6 5 1 811.97 759.73 24.39 o -5 5 1 5331.90 5558.98 63.99 o -4 5 1 2284.96 2429.85 35.36 o -3 5 1 258.17 247.99 11.18 o -2 5 1 5171.03 5115.42 86.30 o -1 5 1 1408.81 1457.23 20.89 o 0 5 1 2309.95 2273.66 29.69 o 1 5 1 114.82 127.62 6.79 o 2 5 1 1055.56 1084.65 16.02 o 3 5 1 912.79 880.15 18.18 o 4 5 1 27.95 19.46 2.90 o 5 5 1 1736.78 1637.39 63.33 o 6 5 1 1034.22 1008.43 37.59 o 7 5 1 1282.82 1075.73 78.50 o 8 5 1 1950.12 1907.00 59.01 o 9 5 1 761.09 743.95 43.00 o 10 5 1 193.38 165.94 16.90 o 11 5 1 171.56 158.55 18.89 o 12 5 1 126.84 187.82 38.64 o -12 6 1 0.49 6.85 15.65 o -11 6 1 761.40 802.96 47.28 o -10 6 1 186.75 202.96 17.72 o -9 6 1 79.60 94.63 14.51 o -8 6 1 14.42 13.31 4.28 o -7 6 1 423.59 398.18 14.68 o -6 6 1 542.06 526.39 14.06 o -5 6 1 54.93 44.39 5.22 o -4 6 1 198.66 136.13 8.81 o -3 6 1 5.93 11.04 2.57 o -2 6 1 477.53 395.97 14.95 o -1 6 1 928.75 984.01 18.56 o 0 6 1 131.45 126.00 7.42 o 1 6 1 153.58 150.61 6.59 o 2 6 1 3271.96 3105.64 34.85 o 3 6 1 0.62 2.51 3.01 o 4 6 1 958.21 950.86 21.29 o 5 6 1 329.86 330.54 13.13 o 6 6 1 72.43 76.87 6.02 o 7 6 1 11.95 0.00 5.35 o 8 6 1 0.27 0.00 5.97 o 9 6 1 158.94 138.27 15.83 o 10 6 1 5.52 2.66 13.70 o 11 6 1 2.23 11.43 24.70 o -12 7 1 20.33 19.08 14.18 o -11 7 1 382.64 406.94 55.27 o -10 7 1 304.02 310.71 27.71 o -9 7 1 892.33 831.98 35.32 o -8 7 1 122.73 129.00 13.82 o -7 7 1 6.89 3.84 3.46 o -6 7 1 64.00 54.65 4.56 o -5 7 1 79.72 69.47 6.80 o -4 7 1 1130.17 1263.67 28.35 o -3 7 1 4846.83 5022.56 72.95 o -2 7 1 4842.23 4918.32 57.13 o -1 7 1 4384.00 4319.52 41.78 o 0 7 1 2923.70 2850.28 37.70 o 1 7 1 4638.46 4386.68 123.75 o 2 7 1 2303.56 2518.61 33.92 o 3 7 1 779.23 802.55 18.26 o 4 7 1 947.80 828.19 31.32 o 5 7 1 635.52 602.71 17.29 o 6 7 1 623.48 508.61 16.37 o 7 7 1 308.09 288.69 48.18 o 8 7 1 180.23 195.20 19.35 o 9 7 1 179.75 176.70 22.31 o 10 7 1 197.18 204.45 27.15 o 11 7 1 217.94 207.60 21.16 o -12 8 1 59.48 62.61 24.94 o -11 8 1 29.77 14.18 13.70 o -10 8 1 75.00 37.66 15.65 o -9 8 1 275.55 263.23 20.39 o -8 8 1 400.53 414.83 23.77 o -7 8 1 445.14 453.08 28.86 o -6 8 1 36.63 44.73 9.40 o -5 8 1 20.37 37.12 6.35 o -4 8 1 81.29 73.17 10.20 o -3 8 1 924.47 868.34 32.16 o -2 8 1 423.84 496.69 27.38 o -1 8 1 158.33 184.70 15.21 o 0 8 1 42.76 60.85 6.96 o 1 8 1 65.21 75.09 5.72 o 2 8 1 41.90 50.26 3.68 o 3 8 1 40.82 52.15 5.68 o 4 8 1 745.38 667.27 19.46 o 5 8 1 194.93 202.70 10.27 o 6 8 1 143.69 142.75 9.13 o 7 8 1 159.69 124.40 12.10 o 8 8 1 103.59 101.25 23.97 o 9 8 1 110.71 99.78 25.92 o 10 8 1 63.91 69.36 19.81 o 11 8 1 1.21 0.00 9.87 o -11 9 1 216.40 174.61 38.15 o -10 9 1 511.60 601.68 43.56 o -9 9 1 217.91 251.13 27.13 o -8 9 1 1780.75 1848.23 49.71 o -7 9 1 96.51 76.09 9.22 o -6 9 1 2.35 2.07 4.70 o -5 9 1 299.84 284.91 17.22 o -4 9 1 91.27 72.48 10.51 o -3 9 1 3349.74 3348.40 84.37 o -2 9 1 5064.49 5326.74 65.62 o -1 9 1 1363.60 1296.44 42.54 o 0 9 1 689.34 630.38 20.46 o 1 9 1 1010.27 911.24 38.62 o 2 9 1 1501.92 1500.17 30.49 o 3 9 1 494.01 482.05 18.70 o 4 9 1 886.81 885.08 25.27 o 5 9 1 907.54 879.41 21.77 o 6 9 1 1019.21 1019.15 31.50 o 7 9 1 74.49 81.42 15.90 o 8 9 1 13.06 0.00 10.76 o 9 9 1 139.06 73.86 22.99 o 10 9 1 55.91 76.81 16.03 o 11 9 1 13.82 14.86 7.63 o -11 10 1 1.14 6.36 11.74 o -10 10 1 52.95 19.46 7.86 o -9 10 1 32.61 7.98 8.43 o -8 10 1 23.46 22.25 9.32 o -7 10 1 8.75 0.00 4.50 o -6 10 1 24.87 37.04 6.55 o -5 10 1 246.61 231.05 16.31 o -4 10 1 31.00 20.64 8.07 o -3 10 1 33.18 34.99 5.92 o -2 10 1 0.08 7.07 5.01 o -1 10 1 339.38 335.98 23.33 o 0 10 1 953.39 1039.26 41.67 o 1 10 1 396.04 451.63 15.09 o 2 10 1 186.25 181.57 12.74 o 3 10 1 231.57 190.31 19.89 o 4 10 1 22.20 23.82 5.45 o 5 10 1 273.93 256.99 19.53 o 6 10 1 56.01 50.85 12.62 o 7 10 1 224.04 284.71 58.20 o 8 10 1 42.01 32.77 9.78 o 9 10 1 86.10 66.52 21.03 o 10 10 1 11.86 23.29 14.67 o -11 11 1 110.16 113.47 31.79 o 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