#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:49:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181296 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/74/2237481.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_2237481_Fobs loop_ _publ_author_name 'Maercz, Matthias' 'Wragg, David Stephen' 'Dietzel, Pascal Daniel Croumbie' 'Fjellv\%ag, Helmer' _publ_section_title ; Poly[bis(1,3-dimethyl-1,3-diazinan-2-one)(2,5-dioxidoterephthalato)zirconium(IV)] ; _journal_coeditor_code HB7026 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m153 _journal_volume 69 _journal_year 2013 _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 102.239 _cell_angle_gamma 90.000 _cell_length_a 18.7610 _cell_length_b 8.4049 _cell_length_c 14.8816 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.7372 _cod_data_source_file hb7026Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mm_dhtp368_0m_cc_conv-c2-c in space group P 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.89 _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+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 2 0 0 28475.25 31094.21 295.85 o 4 0 0 12365.35 13059.67 130.50 o 6 0 0 6745.58 6234.43 65.42 o 8 0 0 1829.57 1701.42 31.81 o 10 0 0 3187.71 3036.24 48.35 o 12 0 0 15706.87 15175.11 149.79 o 14 0 0 3141.01 3043.52 78.66 o 16 0 0 4319.30 4171.46 99.61 o 18 0 0 575.10 632.02 44.29 o 20 0 0 975.18 879.79 52.45 o 22 0 0 711.42 788.74 70.27 o 24 0 0 400.42 407.08 44.12 o 3 1 0 9558.65 10713.79 79.32 o 5 1 0 644.92 688.01 13.08 o 7 1 0 1049.84 1205.45 18.56 o 9 1 0 460.97 453.31 13.16 o 11 1 0 540.46 574.77 16.05 o 13 1 0 11.35 23.99 9.40 o 15 1 0 1552.69 1555.82 40.88 o 17 1 0 34.73 57.43 12.42 o 19 1 0 708.16 681.14 32.70 o 21 1 0 0.04 8.05 8.03 o 23 1 0 47.10 35.40 13.94 o 0 2 0 7.69 -9.05 14.05 o 2 2 0 8756.82 8840.80 78.93 o 4 2 0 63425.90 65715.27 465.67 o 6 2 0 7871.99 7567.99 63.43 o 8 2 0 26178.18 28575.40 186.16 o 10 2 0 7289.92 7085.41 85.93 o 12 2 0 1885.94 1877.25 34.92 o 14 2 0 2104.00 2073.08 45.67 o 16 2 0 1230.37 1341.49 39.25 o 18 2 0 512.87 500.35 28.69 o 20 2 0 546.43 557.44 38.94 o 22 2 0 150.66 147.40 28.30 o 24 2 0 214.99 139.78 46.34 o 1 3 0 1704.26 1667.52 25.12 o 3 3 0 1893.60 1869.28 27.56 o 5 3 0 441.86 392.20 16.89 o 7 3 0 6010.76 5892.78 58.05 o 9 3 0 624.11 677.69 19.63 o 11 3 0 32.61 15.61 7.45 o 13 3 0 228.59 319.96 17.55 o 15 3 0 4.30 11.61 7.99 o 17 3 0 255.04 319.23 28.62 o 19 3 0 1456.47 1448.67 54.95 o 21 3 0 272.94 270.73 30.26 o 23 3 0 146.35 186.11 43.30 o 0 4 0 9550.00 9379.61 115.99 o 2 4 0 2587.60 2570.59 41.34 o 4 4 0 4741.84 4896.02 54.56 o 6 4 0 9759.38 9820.70 91.60 o 8 4 0 473.88 342.02 15.28 o 10 4 0 2464.23 2350.60 39.32 o 12 4 0 566.34 787.12 24.28 o 14 4 0 76.42 82.78 16.75 o 16 4 0 136.78 168.23 28.75 o 18 4 0 531.88 507.84 35.81 o 20 4 0 198.54 213.55 44.82 o 22 4 0 233.58 193.81 34.27 o 1 5 0 6687.76 6481.31 67.94 o 3 5 0 5940.67 5803.37 64.41 o 5 5 0 1612.48 1696.17 36.29 o 7 5 0 546.43 551.23 19.00 o 9 5 0 1743.27 1829.46 34.67 o 11 5 0 2070.61 1964.01 76.95 o 13 5 0 2211.10 2165.36 96.10 o 15 5 0 2564.08 2502.77 126.48 o 17 5 0 703.09 754.79 53.68 o 19 5 0 170.59 219.04 34.08 o 21 5 0 126.95 101.03 42.54 o 0 6 0 973.87 1030.51 37.87 o 2 6 0 1637.30 1731.62 46.60 o 4 6 0 1261.88 1168.14 32.41 o 6 6 0 1319.46 1323.59 71.79 o 8 6 0 196.10 241.60 28.17 o 10 6 0 844.37 878.71 37.84 o 12 6 0 128.75 152.87 20.96 o 14 6 0 384.65 309.68 28.59 o 16 6 0 153.25 167.89 30.07 o 18 6 0 28.73 34.26 16.86 o 20 6 0 0.70 22.79 26.59 o 1 7 0 2368.58 2305.93 50.11 o 3 7 0 1929.28 1887.84 57.73 o 7 7 0 1267.68 1310.93 53.20 o 9 7 0 1084.27 978.17 40.98 o 11 7 0 1545.71 1613.77 66.50 o 13 7 0 563.53 662.88 42.01 o 15 7 0 327.88 315.10 48.62 o 17 7 0 352.69 429.23 45.66 o 2 8 0 615.33 641.14 50.14 o 4 8 0 424.58 452.75 49.38 o 6 8 0 69.21 93.44 31.15 o 8 8 0 14.44 8.79 14.76 o 10 8 0 3.79 12.99 11.39 o 12 8 0 20.73 18.34 11.32 o 14 8 0 11.07 21.40 11.77 o 16 8 0 1.16 23.14 16.71 o 5 9 0 429.53 428.44 51.66 o 7 9 0 583.13 649.85 48.91 o 9 9 0 618.82 684.77 52.66 o 11 9 0 258.37 282.54 37.55 o 13 9 0 209.20 251.10 35.44 o 6 10 0 10.91 53.94 25.07 o 8 10 0 13.15 41.78 26.59 o 10 10 0 2.19 32.37 23.17 o -23 1 1 267.41 361.03 46.60 o -21 1 1 180.42 216.05 21.95 o -19 1 1 483.65 590.76 30.66 o -17 1 1 769.34 709.44 30.07 o -15 1 1 1098.39 1126.03 34.54 o -13 1 1 4366.66 4174.05 47.26 o -11 1 1 6447.68 6710.67 59.73 o -9 1 1 2596.69 2494.07 30.62 o -7 1 1 2806.33 2469.92 27.85 o -5 1 1 4157.37 4270.11 38.10 o -3 1 1 72303.94 74624.90 664.16 o -1 1 1 20267.55 21557.45 165.64 o 1 1 1 28146.28 31964.02 247.39 o 3 1 1 41028.93 44255.46 348.93 o 5 1 1 28029.04 29800.30 190.75 o 7 1 1 9041.56 9086.09 81.17 o 9 1 1 23914.05 24340.98 162.89 o 11 1 1 10327.31 10677.45 83.06 o 13 1 1 8571.62 8361.04 98.53 o 15 1 1 1660.19 1651.40 42.76 o 17 1 1 2178.46 2027.22 50.84 o 19 1 1 1047.36 1095.04 39.96 o 21 1 1 1010.03 1026.03 47.51 o 23 1 1 533.52 520.45 34.85 o -24 2 1 85.27 142.37 29.53 o -22 2 1 226.62 245.22 29.43 o -20 2 1 599.30 635.59 40.65 o -18 2 1 994.21 1002.59 38.53 o -16 2 1 71.54 134.85 18.09 o -14 2 1 493.94 424.55 19.38 o -12 2 1 4.48 1.16 5.58 o -10 2 1 1717.90 2209.37 30.93 o -8 2 1 689.13 567.22 16.00 o -6 2 1 13107.77 12941.88 92.77 o -4 2 1 4721.54 4576.47 49.57 o -2 2 1 9200.33 10424.03 77.58 o 0 2 1 20397.69 22180.56 171.57 o 2 2 1 16.85 9.32 6.36 o 4 2 1 615.41 555.53 20.39 o 6 2 1 2944.71 2854.87 35.03 o 8 2 1 636.06 626.80 20.82 o 10 2 1 888.74 694.69 20.51 o 12 2 1 682.47 663.51 21.56 o 14 2 1 220.88 239.48 19.92 o 16 2 1 2.75 12.77 9.95 o 18 2 1 287.87 269.19 23.01 o 20 2 1 0.38 12.39 9.42 o 22 2 1 4.91 51.35 16.22 o -23 3 1 423.66 434.62 47.54 o -21 3 1 1080.87 1039.74 62.08 o -19 3 1 739.29 791.45 42.67 o -17 3 1 1429.89 1451.65 50.63 o -15 3 1 789.22 842.22 37.06 o -13 3 1 160.26 118.42 12.13 o -11 3 1 10.04 24.90 7.34 o -9 3 1 4506.32 4474.54 55.05 o -7 3 1 25987.58 28062.99 181.78 o -5 3 1 10451.09 10793.28 81.53 o -3 3 1 2411.55 2092.02 36.62 o -1 3 1 5747.79 5748.98 128.93 o 1 3 1 4841.54 4982.02 75.92 o 3 3 1 8418.01 8564.83 95.66 o 5 3 1 16373.32 17271.87 134.70 o 7 3 1 19604.48 20399.81 160.48 o 9 3 1 3820.83 3927.75 49.35 o 11 3 1 1324.64 1253.22 31.01 o 13 3 1 1879.61 1940.01 44.30 o 15 3 1 1702.81 1708.24 44.46 o 17 3 1 699.45 775.97 33.45 o 19 3 1 351.78 290.57 30.35 o 21 3 1 164.51 183.62 26.09 o 23 3 1 71.08 52.42 31.15 o -22 4 1 366.63 384.10 60.39 o -20 4 1 104.37 149.96 29.56 o -18 4 1 491.58 501.17 45.66 o -16 4 1 796.44 855.01 39.02 o -14 4 1 290.67 434.94 32.56 o -12 4 1 918.69 857.94 36.05 o -10 4 1 4310.28 4385.13 54.39 o -8 4 1 603.05 547.78 18.01 o -6 4 1 6589.08 6849.42 63.67 o -4 4 1 2068.50 2039.93 31.27 o -2 4 1 4580.24 4487.85 49.07 o 0 4 1 1635.19 1669.89 35.09 o 2 4 1 2471.89 2506.11 41.06 o 4 4 1 359.05 387.96 18.06 o 6 4 1 6497.69 6692.27 86.95 o 8 4 1 2203.23 2071.26 35.23 o 10 4 1 2280.50 2376.54 40.46 o 12 4 1 2.28 10.83 7.19 o 14 4 1 768.32 795.93 40.57 o 16 4 1 1187.17 1164.88 46.36 o 18 4 1 574.31 528.80 37.24 o 20 4 1 461.33 459.93 60.77 o -21 5 1 140.85 108.12 28.01 o -19 5 1 217.41 325.47 41.89 o -17 5 1 73.04 56.93 22.54 o -15 5 1 12.63 40.03 18.24 o -13 5 1 1038.12 1090.97 42.66 o -11 5 1 548.74 495.15 30.24 o -9 5 1 699.05 752.08 39.80 o -7 5 1 216.13 229.80 13.88 o -5 5 1 820.83 839.96 21.94 o -3 5 1 4997.63 5243.49 104.16 o -1 5 1 5070.23 5258.66 59.13 o 1 5 1 4613.88 4947.30 61.73 o 3 5 1 6303.03 6318.01 69.12 o 5 5 1 6.64 2.58 4.76 o 7 5 1 1724.58 1570.05 34.35 o 9 5 1 1362.94 1415.70 31.44 o 11 5 1 918.09 879.02 30.51 o 13 5 1 589.53 585.63 36.62 o 15 5 1 521.86 489.24 33.29 o 17 5 1 306.03 327.93 39.46 o 19 5 1 223.08 189.04 81.28 o -20 6 1 119.10 135.98 42.54 o -18 6 1 146.53 207.09 34.37 o -16 6 1 542.37 598.14 106.35 o -14 6 1 2682.88 2524.54 69.14 o -12 6 1 2071.18 1899.24 61.03 o -10 6 1 668.89 742.93 43.89 o -8 6 1 717.33 622.89 72.70 o -6 6 1 512.03 524.22 29.24 o -4 6 1 780.04 793.32 27.82 o -2 6 1 3044.91 2715.45 79.47 o 0 6 1 3985.97 3846.87 52.95 o 2 6 1 6031.86 6047.20 70.85 o 4 6 1 2459.51 2661.42 44.97 o 6 6 1 1728.33 1658.02 48.07 o 8 6 1 1230.05 1141.86 38.46 o 10 6 1 1714.19 1851.08 69.61 o 12 6 1 3492.09 3156.91 73.71 o 14 6 1 1102.68 1064.72 56.37 o 16 6 1 235.52 355.49 39.99 o 18 6 1 342.86 317.19 52.42 o -17 7 1 43.94 -1.52 23.55 o -15 7 1 127.15 127.17 24.63 o -13 7 1 19.41 27.85 13.46 o -11 7 1 3.64 4.92 12.04 o -9 7 1 1.72 -7.51 10.27 o -7 7 1 233.06 214.00 23.14 o -5 7 1 15.63 20.38 12.08 o -3 7 1 28.88 33.00 13.40 o -1 7 1 504.61 445.78 23.02 o 1 7 1 661.83 646.29 26.73 o 3 7 1 1145.27 1283.36 47.23 o 5 7 1 1764.94 1640.89 56.04 o 7 7 1 1166.35 488.45 46.34 o 9 7 1 349.78 351.60 34.18 o 11 7 1 152.81 128.79 19.10 o 13 7 1 81.27 72.01 18.58 o 15 7 1 72.55 40.34 15.99 o 17 7 1 5.01 28.03 16.63 o -16 8 1 211.96 235.60 56.97 o -14 8 1 28.81 53.71 15.74 o -12 8 1 218.49 188.59 24.01 o -10 8 1 782.98 854.42 43.45 o -8 8 1 1259.36 1267.73 47.89 o -6 8 1 2072.40 1894.33 56.71 o -4 8 1 910.93 1000.46 67.61 o -2 8 1 983.40 932.09 62.29 o 0 8 1 1608.03 1646.92 79.76 o 4 8 1 266.90 246.13 37.98 o 6 8 1 728.35 713.31 58.49 o 8 8 1 1167.10 1252.97 59.49 o 10 8 1 560.71 535.94 45.39 o 12 8 1 183.38 167.27 22.36 o 14 8 1 336.93 295.50 50.14 o 16 8 1 601.97 476.30 66.85 o -15 9 1 84.63 57.53 20.89 o -13 9 1 40.81 72.48 36.46 o -11 9 1 1.61 33.74 16.32 o -9 9 1 50.19 88.81 23.08 o -7 9 1 61.52 46.70 18.06 o -5 9 1 7.29 -0.42 11.86 o 7 9 1 1.67 14.43 15.95 o 9 9 1 34.69 70.44 19.79 o 11 9 1 66.30 83.64 20.89 o 13 9 1 56.12 44.09 15.78 o -10 10 1 215.82 320.99 40.49 o -8 10 1 218.60 167.29 28.49 o -6 10 1 208.42 274.99 58.49 o -4 10 1 202.88 240.81 52.42 o 8 10 1 73.84 88.12 30.39 o 10 10 1 64.39 56.21 25.07 o -24 0 2 769.68 757.37 85.08 o -22 0 2 543.37 645.02 49.88 o -20 0 2 16.55 7.85 12.15 o -18 0 2 112.27 94.36 26.21 o -16 0 2 1026.07 1042.94 51.66 o -14 0 2 6774.84 6791.18 92.71 o -12 0 2 6365.52 6357.17 84.02 o -10 0 2 22.03 14.96 7.30 o -8 0 2 9810.77 9178.29 94.79 o -6 0 2 738.12 972.62 27.38 o -4 0 2 420.11 432.91 13.71 o -2 0 2 29769.22 32119.67 410.16 o 0 0 2 67692.08 71753.83 655.29 o 2 0 2 5659.03 5906.60 71.71 o 4 0 2 12608.11 12700.53 141.00 o 6 0 2 4513.84 3826.35 94.96 o 8 0 2 16650.15 18013.29 156.17 o 10 0 2 31865.10 32078.69 312.08 o 12 0 2 8462.69 8644.09 140.54 o 14 0 2 8009.00 7501.11 150.41 o 16 0 2 4666.85 4368.19 123.82 o 18 0 2 299.59 328.83 36.51 o 20 0 2 602.43 625.37 49.04 o 22 0 2 678.63 817.22 58.51 o -25 1 2 0.25 -3.80 25.07 o -23 1 2 98.56 81.68 18.73 o -21 1 2 24.66 19.54 11.36 o -19 1 2 327.21 308.03 23.94 o -17 1 2 2629.88 2671.15 55.62 o -15 1 2 231.51 281.70 19.83 o -13 1 2 287.60 321.14 14.38 o -11 1 2 10.12 -0.15 4.71 o -9 1 2 131.87 233.22 12.18 o -7 1 2 2776.66 2852.62 32.82 o -5 1 2 256.29 214.39 8.14 o -3 1 2 6911.76 7493.32 54.30 o -1 1 2 30670.98 31910.13 244.28 o 1 1 2 17386.64 19054.81 115.61 o 3 1 2 25348.51 27059.76 184.50 o 5 1 2 142.53 113.90 9.84 o 7 1 2 73.58 64.61 7.21 o 9 1 2 4.42 -8.45 8.45 o 11 1 2 721.53 879.00 28.46 o 13 1 2 34.25 54.51 13.60 o 15 1 2 1484.39 1372.14 40.31 o 17 1 2 313.02 382.86 26.37 o 19 1 2 23.95 45.07 11.43 o 21 1 2 146.91 138.53 19.22 o 23 1 2 13.39 30.17 11.41 o -24 2 2 333.59 319.81 55.45 o -22 2 2 552.88 656.82 42.25 o -20 2 2 1903.14 1934.27 62.29 o -18 2 2 2345.02 2331.42 108.85 o -16 2 2 1945.80 2008.56 60.96 o -14 2 2 123.24 121.36 10.78 o -12 2 2 547.95 533.68 17.16 o -10 2 2 4172.44 4512.04 50.25 o -8 2 2 996.50 818.33 16.90 o -6 2 2 5273.83 5140.05 45.86 o -4 2 2 25168.35 25209.27 155.22 o -2 2 2 18593.88 20263.34 168.12 o 0 2 2 29503.41 29993.02 199.72 o 2 2 2 50408.06 53089.95 465.98 o 4 2 2 20303.20 22311.36 161.79 o 6 2 2 29627.01 31108.33 222.46 o 8 2 2 11186.91 11765.76 95.00 o 10 2 2 1643.72 1317.27 27.77 o 12 2 2 5480.18 5412.72 75.63 o 14 2 2 1666.37 1622.73 42.76 o 16 2 2 1248.15 1218.78 44.52 o 18 2 2 2212.03 2350.87 58.18 o 20 2 2 1223.04 1140.15 42.72 o 22 2 2 593.23 594.55 53.30 o -23 3 2 60.18 46.34 37.60 o -21 3 2 681.31 680.26 53.59 o -19 3 2 516.03 538.80 35.73 o -17 3 2 8.70 29.09 12.44 o -15 3 2 560.89 567.65 26.70 o -13 3 2 1635.05 1739.00 41.27 o -11 3 2 662.97 645.21 19.81 o -9 3 2 9967.60 10341.01 86.85 o -7 3 2 6924.12 7334.20 63.96 o -5 3 2 7588.55 8198.43 64.89 o -3 3 2 420.16 344.25 10.57 o -1 3 2 1270.47 993.58 18.11 o 1 3 2 512.90 464.80 14.23 o 3 3 2 7041.77 6982.95 66.80 o 5 3 2 2058.98 2092.26 39.81 o 7 3 2 7236.90 7393.09 79.13 o 9 3 2 171.09 210.22 13.36 o 11 3 2 1143.42 1235.95 29.40 o 13 3 2 0.56 15.94 9.71 o 15 3 2 811.87 813.96 32.54 o 17 3 2 1384.35 1416.61 53.84 o 19 3 2 583.33 644.55 46.82 o 21 3 2 0.90 25.60 14.86 o 23 3 2 37.66 25.83 31.15 o -22 4 2 329.82 232.92 44.44 o -20 4 2 575.64 688.98 54.50 o -18 4 2 555.75 489.31 44.85 o -16 4 2 822.01 842.36 48.87 o -14 4 2 1048.76 985.22 39.41 o -12 4 2 877.78 839.85 31.47 o -10 4 2 1568.15 1498.37 35.21 o -8 4 2 2439.70 2424.15 34.71 o -6 4 2 1750.34 1988.05 28.81 o -4 4 2 5868.38 6235.72 64.52 o -2 4 2 11963.47 12319.17 99.14 o 0 4 2 4290.18 4498.40 49.70 o 2 4 2 865.18 886.52 21.32 o 4 4 2 11473.09 11156.54 429.82 o 6 4 2 4241.30 3836.16 59.56 o 8 4 2 1633.64 1731.79 37.13 o 10 4 2 4411.21 4351.06 57.56 o 12 4 2 1684.59 1670.95 41.83 o 14 4 2 1839.79 1836.34 49.34 o 16 4 2 2374.68 2335.51 66.65 o 18 4 2 709.73 669.65 51.29 o 20 4 2 240.65 167.11 25.02 o -21 5 2 48.72 81.32 24.43 o -19 5 2 174.62 179.34 31.69 o -17 5 2 591.93 648.69 49.92 o -15 5 2 937.65 846.09 40.85 o -13 5 2 663.40 729.47 36.85 o -11 5 2 1633.16 1736.97 51.74 o -9 5 2 623.14 739.61 61.91 o -7 5 2 337.92 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