#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:03:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180911 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/52/2105253.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_2105253_Fobs loop_ _publ_author_name 'Davies, Kate' 'Bourne, Susan A.' '\"Ohrstr\"om, Lars' 'Oliver, Clive L.' _publ_section_title ; Topological studies of three related metal-organic frameworks of Gd^III^ and 5-nitroisophthalate ; _journal_coeditor_code HW5022 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 528 _journal_page_last 535 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 119.628 _cell_angle_gamma 90.000 _cell_length_a 21.6215 _cell_length_b 16.7995 _cell_length_c 16.3175 _exptl_crystal_F_000 2744.00 _reflns_d_resolution_high 0.7000 _cod_data_source_file hw5022Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gdnisoc in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 654.69 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 6 0 0 419.56 703.19 115.49 o 8 0 0 153808.47 163199.19 2099.68 o 10 0 0 106259.81 118573.73 1860.66 o 12 0 0 320.27 318.02 66.57 o 14 0 0 3486.58 3861.68 146.64 o 16 0 0 98430.95 102135.64 1415.97 o 18 0 0 23431.09 24517.04 840.75 o 20 0 0 2366.61 2375.86 240.21 o 22 0 0 18786.51 18788.95 515.82 o 24 0 0 37844.12 36632.58 1196.45 o 26 0 0 20682.75 19831.48 840.75 o 5 1 0 38741.97 45518.86 474.71 o 7 1 0 117521.87 119753.80 1015.82 o 9 1 0 163.16 520.98 39.10 o 11 1 0 33712.77 36066.06 383.09 o 13 1 0 22560.98 23441.59 281.95 o 15 1 0 1256.12 1234.66 67.22 o 17 1 0 51.50 -14.16 53.49 o 19 1 0 26116.16 26345.59 493.23 o 21 1 0 15147.50 14938.96 396.73 o 23 1 0 2733.38 3424.90 206.44 o 25 1 0 57.07 36.55 148.60 o 2 2 0 7187.52 7975.15 128.02 o 4 2 0 749.69 321.78 38.06 o 6 2 0 85503.59 89524.07 767.91 o 8 2 0 1321.55 1299.56 56.23 o 10 2 0 2619.72 3229.73 69.91 o 12 2 0 3262.05 3125.87 80.92 o 14 2 0 4635.13 4693.98 103.56 o 16 2 0 12751.98 13205.12 205.59 o 18 2 0 2521.46 2831.52 193.36 o 20 2 0 1.80 59.03 92.79 o 22 2 0 144.75 113.62 108.38 o 24 2 0 247.69 286.29 138.31 o 26 2 0 2289.53 2412.49 248.19 o 1 3 0 27146.54 25981.78 439.33 o 3 3 0 121747.59 121285.86 1351.64 o 5 3 0 26359.77 27053.39 254.39 o 7 3 0 2620.12 2905.52 48.43 o 9 3 0 32771.95 32405.76 295.78 o 11 3 0 83268.72 89895.66 746.32 o 13 3 0 73753.93 78501.13 716.02 o 15 3 0 12535.63 13303.61 207.48 o 17 3 0 795.86 925.01 74.50 o 19 3 0 21536.12 21442.36 329.61 o 21 3 0 31548.26 30914.54 712.09 o 23 3 0 7435.13 7187.13 270.15 o 25 3 0 87.09 19.83 150.15 o 0 4 0 67336.92 71967.56 1153.01 o 2 4 0 66131.43 68923.82 990.52 o 4 4 0 21388.31 20098.93 262.71 o 6 4 0 7587.44 7801.81 114.04 o 8 4 0 171085.22 185099.27 1297.41 o 10 4 0 52103.32 52517.52 430.42 o 12 4 0 1818.78 1995.27 64.67 o 14 4 0 52082.25 52456.17 476.46 o 16 4 0 75376.69 77719.40 788.27 o 18 4 0 43965.34 44583.72 507.49 o 20 4 0 1233.79 1310.24 169.86 o 22 4 0 11762.20 11812.11 408.31 o 24 4 0 32254.06 32622.50 783.93 o 26 4 0 8985.61 8155.73 385.44 o 1 5 0 8717.69 7715.60 129.73 o 3 5 0 9056.90 8929.94 119.71 o 5 5 0 24127.73 24140.43 283.40 o 7 5 0 6593.47 6080.27 95.44 o 9 5 0 159.69 295.57 39.61 o 11 5 0 6282.04 6733.59 105.98 o 13 5 0 7256.85 7430.07 154.52 o 15 5 0 1666.42 1899.01 86.23 o 17 5 0 241.72 165.42 67.18 o 19 5 0 6132.17 6467.27 271.11 o 21 5 0 5004.04 5442.01 630.56 o 23 5 0 2459.74 2661.93 281.79 o 25 5 0 923.32 1023.66 197.44 o 0 6 0 70735.38 66077.70 1323.48 o 2 6 0 20753.78 21626.28 259.40 o 4 6 0 2503.53 2773.01 71.22 o 6 6 0 18449.72 20002.45 211.21 o 8 6 0 51027.68 52201.03 483.30 o 10 6 0 21233.70 23560.20 256.07 o 12 6 0 2479.12 2780.28 89.16 o 14 6 0 11743.33 12801.85 215.30 o 16 6 0 25352.43 25270.70 354.61 o 18 6 0 23317.78 22723.28 388.01 o 20 6 0 642.71 701.63 154.51 o 22 6 0 13350.20 13627.54 688.30 o 24 6 0 17367.26 17040.18 764.53 o 1 7 0 29385.01 26848.69 287.55 o 3 7 0 105203.98 104271.38 969.87 o 5 7 0 123269.82 127867.63 1096.55 o 7 7 0 63191.65 65790.14 595.51 o 9 7 0 588.75 763.52 49.71 o 11 7 0 52135.79 53625.89 604.36 o 13 7 0 68887.90 68441.87 853.43 o 15 7 0 14519.73 15652.27 289.21 o 17 7 0 2106.03 2111.43 129.35 o 19 7 0 39497.57 39037.73 672.09 o 21 7 0 33845.53 33296.18 762.59 o 23 7 0 8467.36 8736.90 783.00 o 25 7 0 1204.46 1630.95 323.36 o 0 8 0 95681.53 92835.89 1237.44 o 2 8 0 67367.16 68273.77 659.64 o 4 8 0 9699.21 10150.54 135.95 o 6 8 0 37686.61 40665.52 392.22 o 8 8 0 69525.39 68834.87 628.86 o 10 8 0 7149.77 7652.21 138.69 o 12 8 0 3646.54 3723.35 131.56 o 14 8 0 173.70 392.73 76.78 o 16 8 0 18259.75 18454.16 425.40 o 18 8 0 156.95 156.30 98.61 o 20 8 0 796.72 837.60 169.11 o 22 8 0 8644.62 7626.51 344.60 o 24 8 0 23542.18 22755.02 636.94 o 3 9 0 5403.83 5968.16 113.22 o 5 9 0 771.16 799.46 49.53 o 7 9 0 11357.26 11030.37 153.89 o 9 9 0 2955.45 2943.14 91.60 o 11 9 0 17738.03 17415.57 302.07 o 13 9 0 26716.58 26702.14 410.50 o 15 9 0 6275.41 6058.18 182.36 o 17 9 0 5288.28 5168.12 333.38 o 19 9 0 1789.86 1767.13 156.21 o 21 9 0 3419.68 4135.46 406.52 o 23 9 0 203.64 174.67 156.38 o 0 10 0 209037.69 205130.55 2657.02 o 2 10 0 42462.68 40783.57 431.75 o 4 10 0 7434.81 7443.63 145.75 o 6 10 0 52454.83 51684.93 533.83 o 8 10 0 109056.88 110568.48 1059.61 o 10 10 0 53953.86 55710.74 718.26 o 12 10 0 638.41 807.70 87.72 o 14 10 0 9464.13 9948.14 230.94 o 16 10 0 41081.00 40409.48 590.64 o 18 10 0 21541.99 20962.46 444.47 o 20 10 0 275.48 234.14 119.11 o 22 10 0 6846.10 6549.39 332.99 o 24 10 0 18737.38 17821.83 914.66 o 1 11 0 16988.13 16983.97 257.61 o 3 11 0 39380.09 39595.45 429.14 o 5 11 0 75925.82 75846.73 753.81 o 7 11 0 3186.89 3352.87 101.17 o 9 11 0 5507.71 5609.23 161.61 o 11 11 0 55649.23 55883.33 734.39 o 13 11 0 29009.45 29063.96 502.62 o 15 11 0 17140.95 17039.00 377.39 o 17 11 0 1442.10 1490.76 144.80 o 19 11 0 16832.60 16439.22 517.56 o 21 11 0 22946.13 22816.71 697.54 o 23 11 0 4991.80 4307.25 302.58 o 0 12 0 3383.67 3128.31 259.36 o 2 12 0 523.04 636.62 59.32 o 4 12 0 1843.27 1774.21 80.43 o 6 12 0 7786.85 7557.51 188.02 o 8 12 0 44583.58 42837.79 588.30 o 10 12 0 2294.88 2670.02 129.19 o 12 12 0 1867.28 2210.88 127.51 o 14 12 0 157.55 96.19 84.68 o 16 12 0 3719.26 4310.03 179.49 o 18 12 0 1696.98 1870.08 163.17 o 20 12 0 227.42 299.05 125.70 o 22 12 0 972.83 1172.09 362.63 o 1 13 0 20677.30 19657.58 264.35 o 3 13 0 30171.78 30322.07 362.43 o 5 13 0 25262.56 25109.12 351.92 o 7 13 0 2997.23 3411.39 150.69 o 9 13 0 11295.10 11328.28 248.14 o 11 13 0 10930.44 10885.94 249.96 o 13 13 0 10677.63 10708.84 388.72 o 15 13 0 2809.04 2858.33 154.73 o 17 13 0 3362.35 3553.47 302.44 o 19 13 0 8394.46 8109.96 379.35 o 21 13 0 12462.18 11861.81 649.04 o 0 14 0 57315.16 56728.98 854.95 o 2 14 0 54341.14 53574.11 636.19 o 4 14 0 3698.25 3711.81 131.34 o 6 14 0 21581.90 22041.81 635.43 o 8 14 0 102172.94 102150.35 1253.49 o 10 14 0 59997.95 61268.59 820.35 o 12 14 0 337.78 338.00 94.28 o 14 14 0 15905.03 15756.88 331.73 o 16 14 0 30187.82 30299.97 584.77 o 18 14 0 19254.70 18585.72 689.58 o 20 14 0 1708.67 1757.17 182.05 o 1 15 0 296.04 397.86 113.35 o 3 15 0 22903.28 22155.98 415.40 o 5 15 0 21442.75 22135.30 496.74 o 7 15 0 8899.02 8796.20 229.15 o 9 15 0 79.49 -79.98 79.98 o 11 15 0 2249.72 2441.84 145.58 o 13 15 0 9517.13 9660.39 259.60 o 15 15 0 1476.50 1495.44 159.22 o 17 15 0 873.40 1102.85 342.70 o 19 15 0 5928.46 6193.87 331.44 o 0 16 0 424.64 276.81 358.01 o 2 16 0 2893.78 3031.72 212.01 o 4 16 0 119.92 70.23 104.31 o 6 16 0 4285.77 3885.41 192.91 o 8 16 0 8382.21 7951.92 263.96 o 10 16 0 990.30 985.86 134.17 o 12 16 0 462.88 622.84 180.16 o 14 16 0 3448.55 3879.35 262.81 o 16 16 0 1662.64 1788.56 274.86 o 18 16 0 7662.64 7915.42 602.84 o 20 16 0 2235.69 2050.24 241.65 o 1 17 0 1947.39 1651.86 179.66 o 3 17 0 16688.45 17441.55 397.32 o 5 17 0 22029.56 21737.01 458.72 o 7 17 0 4947.49 4970.81 223.91 o 9 17 0 4079.83 3975.55 253.14 o 11 17 0 27832.07 27058.72 667.99 o 13 17 0 31336.04 30775.47 859.23 o 15 17 0 7324.80 7660.60 352.78 o 17 17 0 2475.72 2547.70 246.60 o 0 18 0 35907.21 35634.76 1117.92 o 2 18 0 24172.60 22723.81 584.59 o 4 18 0 28.01 127.04 200.95 o 6 18 0 18595.01 17399.96 507.93 o 8 18 0 18536.75 18007.36 520.99 o 10 18 0 17874.67 17741.04 605.15 o 12 18 0 35.02 69.13 141.84 o 14 18 0 11914.98 12075.87 442.38 o 16 18 0 20037.39 19542.92 619.01 o 1 19 0 392.76 474.40 149.83 o 3 19 0 447.51 390.57 155.13 o 5 19 0 14.85 148.14 142.06 o 7 19 0 7.16 -149.85 187.09 o 9 19 0 1725.30 1783.80 215.59 o 11 19 0 1628.17 1470.41 209.76 o 13 19 0 1028.00 1019.50 251.76 o 15 19 0 214.72 339.53 182.92 o 0 20 0 12167.00 12149.26 600.53 o 2 20 0 14894.23 15121.81 478.53 o 4 20 0 570.81 522.00 166.59 o 6 20 0 5637.62 5318.97 308.05 o 8 20 0 19385.33 19407.11 574.79 o 10 20 0 7358.55 7776.68 480.43 o 12 20 0 1681.35 1820.73 263.31 o 14 20 0 2683.39 2206.24 252.76 o 1 21 0 5089.71 5155.31 305.40 o 3 21 0 29984.58 30366.45 749.61 o 5 21 0 36970.27 37820.55 878.61 o 7 21 0 3646.62 3191.39 269.35 o 9 21 0 1327.73 1457.84 337.22 o 11 21 0 15368.61 15794.93 538.94 o 0 22 0 22287.10 23564.03 919.28 o 2 22 0 10441.95 10720.62 422.92 o 4 22 0 1788.94 1906.78 225.39 o 6 22 0 2748.56 2885.36 487.36 o 8 22 0 9165.63 8936.49 409.70 o 10 22 0 2235.67 1864.01 247.22 o 1 23 0 686.42 718.13 189.37 o 3 23 0 2249.08 2707.19 261.26 o 5 23 0 1757.76 1837.34 254.07 o 7 23 0 48.48 86.74 174.13 o -27 1 1 6942.32 6871.37 655.97 o -25 1 1 23137.96 23020.97 508.35 o -23 1 1 33478.64 33072.05 535.79 o -21 1 1 6417.54 6704.30 227.37 o -19 1 1 14946.41 15676.88 352.17 o -17 1 1 72867.38 74295.19 759.90 o -15 1 1 36878.19 38907.80 439.00 o -13 1 1 1990.30 2083.16 69.25 o -11 1 1 31495.97 34216.20 334.69 o -9 1 1 154155.22 165665.08 1520.35 o -7 1 1 19911.81 25038.39 283.41 o -5 1 1 47007.80 47900.95 549.65 o 3 1 1 32615.71 33566.39 387.31 o 5 1 1 6131.10 6996.27 77.31 o 7 1 1 21497.20 22272.64 205.60 o 9 1 1 129357.50 133677.31 1145.29 o 11 1 1 17285.23 18800.42 216.71 o 13 1 1 1726.87 1951.51 79.47 o 15 1 1 49732.99 51614.83 551.88 o 17 1 1 41675.77 42997.08 533.75 o 19 1 1 4272.38 4649.51 198.23 o 21 1 1 2346.15 2735.02 180.11 o 23 1 1 17874.92 17872.65 534.06 o 25 1 1 10909.99 11111.67 437.67 o -26 2 1 8859.34 8779.62 385.28 o -24 2 1 759.19 689.83 137.51 o -22 2 1 25254.45 25067.30 434.08 o -20 2 1 32737.51 33041.57 584.96 o -18 2 1 10398.90 10189.48 202.24 o -16 2 1 3058.70 3344.83 96.68 o -14 2 1 39916.60 45956.16 546.19 o -12 2 1 143630.53 151219.06 1298.58 o -10 2 1 52344.54 55293.71 503.26 o -8 2 1 18759.78 18864.33 182.91 o -6 2 1 38730.82 42017.58 499.60 o -4 2 1 79833.84 82260.18 1070.37 o 0 2 1 22991.64 18507.19 329.38 o 2 2 1 155750.70 171443.41 2195.88 o 4 2 1 428616.97 452663.63 3750.01 o 6 2 1 288106.31 309738.47 2255.78 o 8 2 1 19131.50 22836.40 202.62 o 10 2 1 28415.96 28458.35 250.11 o 12 2 1 54418.35 56208.30 531.23 o 14 2 1 31886.54 33435.21 355.59 o 16 2 1 5515.16 5638.65 147.84 o 18 2 1 14756.15 15157.94 293.96 o 20 2 1 42040.09 40196.74 855.80 o 22 2 1 20404.63 20413.58 455.74 o 24 2 1 368.36 334.91 163.32 o 26 2 1 5951.97 5223.51 331.44 o -27 3 1 2225.91 2257.75 291.03 o -25 3 1 7427.34 7284.19 283.54 o -23 3 1 3198.67 3499.83 204.04 o -21 3 1 129.40 191.52 101.13 o -19 3 1 13545.99 14322.53 284.57 o -17 3 1 7514.38 8104.58 214.51 o -15 3 1 13029.59 13507.93 173.00 o -13 3 1 31503.47 32623.47 312.49 o -11 3 1 7983.15 8197.78 112.59 o -9 3 1 64992.12 73684.36 543.93 o -7 3 1 11750.09 11865.36 125.90 o -5 3 1 20336.79 16473.35 153.45 o -1 3 1 131217.88 124917.58 1394.50 o 1 3 1 892.23 1173.96 53.21 o 3 3 1 28624.92 27361.30 299.53 o 5 3 1 37809.73 40588.70 340.84 o 7 3 1 108412.59 118576.53 939.72 o 9 3 1 58068.65 62953.92 496.19 o 11 3 1 3725.53 4536.60 87.23 o 13 3 1 1496.88 1669.89 96.04 o 15 3 1 1866.79 2079.78 88.69 o 17 3 1 8264.89 8055.31 204.70 o 19 3 1 8124.74 7812.66 216.97 o 21 3 1 179.92 222.93 237.90 o 23 3 1 12886.96 12981.96 363.21 o 25 3 1 6598.92 6293.33 344.60 o -26 4 1 2442.67 2648.83 204.39 o -24 4 1 1074.90 1151.31 187.80 o -22 4 1 2954.93 2858.08 223.74 o -20 4 1 10223.13 10290.28 281.66 o -18 4 1 7090.48 7279.21 173.28 o -16 4 1 1568.49 1623.60 75.27 o -14 4 1 4864.36 5316.06 101.35 o -12 4 1 8855.55 9181.44 125.67 o -10 4 1 19227.35 19956.63 190.52 o -8 4 1 14263.21 15249.89 158.75 o -6 4 1 32967.92 34161.99 315.97 o -4 4 1 640.65 895.70 47.44 o -2 4 1 6798.85 6542.76 107.77 o 0 4 1 508.45 354.81 32.19 o 2 4 1 55357.12 56522.34 650.76 o 4 4 1 41252.33 40979.91 346.83 o 6 4 1 11967.29 13290.71 142.68 o 8 4 1 421.08 564.35 31.54 o 10 4 1 16577.14 16796.32 166.78 o 12 4 1 40533.84 41382.47 410.94 o 14 4 1 5991.06 6661.78 127.32 o 16 4 1 1962.59 2024.24 144.75 o 18 4 1 4803.10 4836.75 172.46 o 20 4 1 9881.96 9181.60 570.51 o 22 4 1 13131.68 12466.26 429.46 o 24 4 1 186.05 302.71 165.73 o -25 5 1 38899.31 37114.78 862.33 o -23 5 1 18358.86 17516.64 511.20 o -21 5 1 1591.71 1689.40 325.67 o -19 5 1 10323.41 10585.16 288.07 o -17 5 1 61551.38 63097.33 727.15 o -15 5 1 43344.82 44664.98 486.85 o -13 5 1 18230.58 18849.69 223.36 o -11 5 1 8214.66 9450.42 118.47 o -9 5 1 132589.14 136841.92 1095.56 o -7 5 1 132710.14 135619.61 1245.52 o -5 5 1 3784.00 2912.87 61.17 o -3 5 1 99601.73 99216.72 847.74 o -1 5 1 133724.88 136642.67 1280.10 o 1 5 1 186143.50 183784.25 1814.45 o 3 5 1 54829.76 51037.92 540.31 o 5 5 1 177160.25 176057.95 1480.94 o 7 5 1 143675.63 149774.73 1192.13 o 9 5 1 78391.80 84160.16 620.24 o 11 5 1 1664.15 1772.34 50.45 o 13 5 1 20197.95 20752.43 246.37 o 15 5 1 78617.32 79688.55 805.84 o 17 5 1 64994.71 64927.55 844.77 o 19 5 1 23525.85 23686.55 496.74 o 21 5 1 2947.73 3413.76 246.60 o 23 5 1 21162.28 20086.17 574.87 o 25 5 1 26710.16 24330.31 889.25 o -26 6 1 7220.36 7435.01 365.67 o -24 6 1 252.25 229.30 153.11 o -22 6 1 7930.36 7514.94 644.42 o -20 6 1 31001.38 31669.79 708.80 o -18 6 1 29243.13 28946.57 417.98 o -16 6 1 386.16 396.36 67.33 o -14 6 1 11341.23 12188.62 206.46 o -12 6 1 17348.38 17772.66 281.65 o -10 6 1 33193.38 32503.01 325.84 o -8 6 1 509.66 604.09 42.84 o -6 6 1 39436.80 40299.44 445.32 o -4 6 1 114451.16 109062.73 1040.27 o -2 6 1 44137.76 42090.89 385.31 o 0 6 1 11833.47 11050.74 141.23 o 2 6 1 37817.19 37130.70 372.07 o 4 6 1 96642.77 96042.92 894.74 o 6 6 1 28414.74 31225.29 307.24 o 8 6 1 5302.55 6072.78 103.99 o 10 6 1 2472.79 2708.41 67.19 o 12 6 1 40017.76 40386.46 483.74 o 14 6 1 26739.71 27062.14 331.56 o 16 6 1 103.18 91.76 72.97 o 18 6 1 818.28 989.92 124.33 o 20 6 1 22372.79 21538.28 459.40 o 22 6 1 12132.56 12158.38 498.91 o 24 6 1 86.51 72.40 244.83 o -25 7 1 69.16 203.26 161.47 o -23 7 1 245.34 493.90 161.68 o -21 7 1 52.02 -18.96 125.73 o -19 7 1 64.52 -21.12 106.68 o -17 7 1 218.12 171.68 76.73 o -15 7 1 852.95 891.46 86.77 o -13 7 1 5498.29 5499.16 152.26 o -11 7 1 682.94 609.46 53.60 o -9 7 1 15429.09 15378.61 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