#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/73/2237375.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_2237375_Fobs loop_ _publ_author_name 'Boye, Mouhamadou Sembene' 'Diasse-Sarr, Aminata' 'Grosjean, Arnaud' 'Guionneau, Philippe' _publ_section_title ; Poly[diaqua(\m~4~-carboxylatomethylphosphonato)(\m~4~-carboxymethylphosphonato)pentadecamethylpentatin(IV)] ; _journal_coeditor_code PV2611 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m110 _journal_page_last m111 _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 95.400 _cell_angle_gamma 90.000 _cell_length_a 11.6939 _cell_length_b 13.1689 _cell_length_c 25.9575 _exptl_crystal_F_000 2176.00 _reflns_d_resolution_high 0.6396 _[local]_cod_data_source_file pv2611Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' msb172 in C 2/c * P. Guionneau * Novembre 2010' _shelx_refln_list_code 4 _shelx_f_calc_maximum 690.66 _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, -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 14127.78 14969.75 216.85 o 4 0 0 1242.76 874.35 41.64 o 6 0 0 477006.09 479436.34 10693.55 o 8 0 0 16938.00 16107.27 368.60 o 10 0 0 4143.01 4434.84 152.69 o 12 0 0 121759.94 116656.68 2424.20 o 14 0 0 69.04 62.43 83.24 o 16 0 0 2342.81 2324.25 215.08 o 18 0 0 12443.70 11984.55 617.97 o 1 1 0 4286.65 4631.84 194.97 o 3 1 0 621.87 799.22 21.67 o 5 1 0 15925.86 14442.44 223.66 o 7 1 0 25846.70 24311.68 387.78 o 9 1 0 140.02 182.76 29.43 o 11 1 0 22821.39 22149.20 420.77 o 13 1 0 31633.64 30563.86 575.12 o 15 1 0 112.52 185.17 79.77 o 17 1 0 9335.31 9180.15 340.92 o 0 2 0 120735.70 127343.82 3820.17 o 2 2 0 244226.09 257357.72 4132.82 o 4 2 0 180488.48 187109.06 2689.21 o 6 2 0 107321.69 108468.82 1588.84 o 8 2 0 42601.91 41178.02 642.18 o 10 2 0 35063.06 32683.56 547.31 o 12 2 0 6370.25 5845.34 153.42 o 14 2 0 15765.49 15275.81 350.49 o 16 2 0 18536.79 18110.57 958.77 o 18 2 0 5.51 -95.06 115.83 o 1 3 0 2579.28 2798.69 44.19 o 3 3 0 96922.77 101034.34 1250.55 o 5 3 0 2449.16 3072.86 66.63 o 7 3 0 53650.56 51881.08 780.12 o 9 3 0 8441.51 8310.82 169.98 o 11 3 0 7430.79 6734.81 164.97 o 13 3 0 17721.28 17092.34 837.33 o 15 3 0 4883.02 4793.34 171.68 o 17 3 0 7401.29 7572.15 283.33 o 0 4 0 56768.69 57572.23 1420.98 o 2 4 0 27841.85 27591.62 376.36 o 4 4 0 86.03 359.53 52.03 o 6 4 0 93629.94 89417.80 1334.07 o 8 4 0 8647.86 8108.77 175.20 o 10 4 0 1811.14 1970.27 93.67 o 12 4 0 15131.05 14799.35 458.54 o 14 4 0 10380.37 10309.34 301.68 o 16 4 0 538.76 567.58 92.42 o 1 5 0 59057.73 55989.45 898.25 o 3 5 0 147499.86 153612.05 2041.57 o 5 5 0 14952.24 14402.23 250.40 o 7 5 0 6307.56 6769.87 138.32 o 9 5 0 57112.16 55440.01 869.44 o 11 5 0 794.66 859.75 63.21 o 13 5 0 6641.56 6480.71 189.72 o 15 5 0 2508.79 2660.82 138.26 o 17 5 0 1225.97 1469.72 464.80 o 0 6 0 40818.58 42191.40 1048.59 o 2 6 0 37901.89 37631.45 546.37 o 4 6 0 66531.98 65395.55 834.67 o 6 6 0 30004.35 28183.33 415.70 o 8 6 0 407.69 476.63 41.48 o 10 6 0 62771.97 59039.20 1073.03 o 12 6 0 5990.48 5759.32 172.94 o 14 6 0 1273.19 1211.64 124.87 o 16 6 0 14417.16 14491.26 1614.70 o 1 7 0 17044.27 16108.55 407.14 o 3 7 0 166196.19 168832.67 2060.26 o 5 7 0 22001.81 22243.32 504.62 o 7 7 0 5917.53 6027.17 173.55 o 9 7 0 51868.99 50028.07 837.22 o 11 7 0 12985.29 12681.88 250.05 o 13 7 0 155.08 223.54 65.90 o 15 7 0 9457.34 9521.51 303.57 o 17 7 0 613.16 672.25 120.61 o 0 8 0 13215.80 13312.92 344.03 o 2 8 0 65050.19 62886.15 862.53 o 4 8 0 4915.07 5086.96 89.92 o 6 8 0 71.69 133.26 24.53 o 8 8 0 92050.81 89852.92 1414.95 o 10 8 0 435.23 392.22 49.05 o 12 8 0 794.49 910.43 86.71 o 14 8 0 27015.28 27568.47 1157.67 o 16 8 0 3783.56 4059.19 249.80 o 1 9 0 32953.79 31913.86 676.26 o 3 9 0 35180.21 32077.04 511.22 o 5 9 0 31653.74 32329.38 546.82 o 7 9 0 20988.68 20304.68 331.89 o 9 9 0 12979.13 12826.17 264.01 o 11 9 0 16291.97 16594.93 621.81 o 13 9 0 87.26 49.27 65.11 o 15 9 0 2509.48 2837.40 152.64 o 0 10 0 23201.43 21917.42 678.53 o 2 10 0 2.21 38.15 19.62 o 4 10 0 10128.72 10261.65 171.83 o 6 10 0 42133.84 41460.85 630.91 o 8 10 0 277.95 373.95 41.48 o 10 10 0 14903.56 15100.38 306.27 o 12 10 0 4611.50 4594.21 185.57 o 14 10 0 2072.82 2064.89 152.39 o 1 11 0 6143.12 5906.52 354.05 o 3 11 0 2886.16 3035.98 104.09 o 5 11 0 344.38 480.47 41.48 o 7 11 0 1083.30 1038.56 73.58 o 9 11 0 4293.29 4249.02 125.06 o 11 11 0 106.74 110.69 56.25 o 13 11 0 17.78 119.77 117.92 o 15 11 0 53.82 26.28 80.82 o 0 12 0 18402.07 18029.39 782.09 o 2 12 0 1103.85 989.97 53.30 o 4 12 0 6588.94 6425.32 142.35 o 6 12 0 20253.78 19559.17 387.37 o 8 12 0 4987.54 4996.31 180.44 o 10 12 0 4223.28 4255.47 308.80 o 12 12 0 6032.17 6762.83 251.67 o 14 12 0 618.03 998.87 253.20 o 1 13 0 3140.23 3051.99 115.23 o 3 13 0 22041.22 21258.70 395.93 o 5 13 0 46.51 184.47 38.33 o 7 13 0 2664.01 2832.49 176.93 o 9 13 0 21316.89 21652.98 771.47 o 11 13 0 1606.81 1794.47 124.45 o 13 13 0 207.79 332.61 117.93 o 0 14 0 905.43 997.11 95.56 o 2 14 0 20043.72 19042.69 380.58 o 4 14 0 9898.74 9467.54 206.21 o 6 14 0 368.78 475.27 73.09 o 8 14 0 16948.10 17360.47 439.49 o 10 14 0 566.05 479.03 78.02 o 12 14 0 1174.67 1093.77 166.50 o 1 15 0 8300.26 8281.67 211.47 o 3 15 0 19799.10 20285.03 549.76 o 5 15 0 24690.24 24313.87 654.65 o 7 15 0 8695.80 8980.63 287.13 o 9 15 0 3699.80 3770.88 179.04 o 11 15 0 15285.86 15926.90 586.88 o 0 16 0 21755.64 21329.75 572.25 o 2 16 0 148.35 181.55 86.71 o 4 16 0 3796.81 3794.77 159.41 o 6 16 0 3379.59 3511.98 166.53 o 8 16 0 2013.85 2082.43 142.01 o 10 16 0 4754.37 5041.51 374.73 o 1 17 0 2091.67 1990.47 117.74 o 3 17 0 19965.51 20383.22 527.79 o 5 17 0 2551.95 2700.46 169.99 o 7 17 0 425.01 634.63 190.77 o 9 17 0 14178.90 14877.43 508.09 o 0 18 0 4329.58 4437.85 267.12 o 2 18 0 5165.99 5435.67 215.91 o 4 18 0 167.50 50.47 145.67 o 6 18 0 3747.13 4137.06 203.22 o 8 18 0 2493.14 2737.19 211.41 o 1 19 0 7682.64 8254.69 318.01 o 3 19 0 1497.86 1443.30 137.36 o 5 19 0 2985.58 3271.97 253.25 o 0 20 0 2938.13 3293.98 471.80 o 2 20 0 11495.63 11846.85 436.86 o 4 20 0 8269.00 8538.61 503.24 o -17 1 1 4040.29 3739.80 246.21 o -15 1 1 1240.07 1227.52 120.01 o -13 1 1 15093.21 14418.13 378.62 o -11 1 1 9.39 186.17 48.32 o -9 1 1 169.84 324.92 72.84 o -7 1 1 47617.95 46021.30 633.03 o -5 1 1 46463.88 47358.04 657.09 o -3 1 1 155024.38 161475.20 2207.54 o -1 1 1 305160.75 172657.30 5887.41 o 1 1 1 10852.95 11963.31 170.69 o 3 1 1 52898.69 54105.21 799.28 o 5 1 1 15203.37 15699.97 243.33 o 7 1 1 6534.59 6385.87 122.47 o 9 1 1 28709.20 27262.93 425.41 o 11 1 1 12091.07 11343.71 409.83 o 13 1 1 7740.79 7436.90 200.14 o 15 1 1 18625.80 18748.43 415.38 o 17 1 1 94.09 230.43 201.16 o -18 2 1 175.74 -22.85 152.61 o -16 2 1 9572.32 9264.07 322.99 o -14 2 1 6401.18 6420.03 198.37 o -12 2 1 1191.08 1116.84 73.11 o -10 2 1 16420.66 15398.53 344.07 o -8 2 1 52800.67 51312.16 812.92 o -6 2 1 31663.84 30598.56 488.81 o -4 2 1 60714.51 64100.89 866.26 o -2 2 1 113024.91 121086.06 2260.51 o 0 2 1 106966.60 116992.09 1262.24 o 2 2 1 28700.92 31303.89 360.76 o 4 2 1 79690.53 81587.81 1169.74 o 6 2 1 17992.08 19145.53 317.10 o 8 2 1 101.43 185.58 48.56 o 10 2 1 11715.73 12155.75 416.80 o 12 2 1 12229.56 11595.95 256.84 o 14 2 1 5.05 -7.98 48.32 o 16 2 1 316.79 367.50 100.58 o 18 2 1 822.48 708.42 169.80 o -17 3 1 7026.98 7411.45 278.35 o -15 3 1 14423.39 14651.47 392.53 o -13 3 1 5336.57 5380.93 166.57 o -11 3 1 19580.20 18608.26 383.68 o -9 3 1 18906.61 18581.12 325.68 o -7 3 1 5988.29 5912.20 263.85 o -5 3 1 112761.64 113461.88 1672.08 o -1 3 1 54945.22 60252.60 661.58 o 1 3 1 109561.59 112050.86 1391.16 o 3 3 1 4581.33 4330.96 71.09 o 7 3 1 12411.80 12001.47 316.26 o 9 3 1 7655.71 7199.92 239.56 o 11 3 1 45211.20 43812.05 746.98 o 13 3 1 9905.50 9507.22 236.84 o 15 3 1 516.74 415.18 97.74 o 17 3 1 17821.67 17287.59 1062.85 o -16 4 1 3720.90 3481.76 218.19 o -14 4 1 14599.59 14087.90 614.72 o -12 4 1 11863.30 11576.58 256.83 o -10 4 1 27403.77 26610.89 518.47 o -8 4 1 55355.02 53029.12 806.02 o -6 4 1 24664.68 24177.49 519.03 o -4 4 1 37269.62 39366.16 548.23 o -2 4 1 377564.00 398052.50 12624.77 o 0 4 1 54395.30 54983.82 749.10 o 2 4 1 31541.25 34025.48 497.05 o 4 4 1 179988.70 184877.70 2715.96 o 6 4 1 95683.33 93259.40 1402.06 o 8 4 1 1476.76 1818.09 68.16 o 10 4 1 36916.61 34729.16 579.20 o 12 4 1 10960.78 10344.81 256.95 o 14 4 1 2669.56 2659.05 364.26 o 16 4 1 3735.35 3857.45 253.27 o -17 5 1 330.56 423.15 159.55 o -15 5 1 1090.55 1263.64 98.34 o -13 5 1 29247.97 29011.53 561.44 o -11 5 1 1237.41 1108.87 66.09 o -9 5 1 1676.13 1722.34 70.00 o -7 5 1 62714.11 59297.69 900.19 o -5 5 1 2399.68 2530.58 61.56 o -3 5 1 82511.38 83577.54 1250.61 o -1 5 1 19212.19 19780.39 311.38 o 1 5 1 72705.73 72911.98 1678.90 o 3 5 1 139851.22 142970.72 1886.03 o 5 5 1 47.03 83.24 27.75 o 7 5 1 27344.41 26362.66 444.82 o 9 5 1 77473.73 72311.03 1113.90 o 11 5 1 5982.63 5643.84 155.00 o 13 5 1 11667.44 11421.92 278.64 o 15 5 1 18227.27 16953.88 451.60 o 17 5 1 4087.85 4191.91 255.20 o -16 6 1 3037.76 3181.49 181.15 o -14 6 1 10033.66 9597.68 276.62 o -12 6 1 7567.69 7090.25 190.15 o -10 6 1 5321.96 5143.16 150.87 o -8 6 1 61858.22 61077.90 968.67 o -6 6 1 38392.25 38023.07 549.75 o -4 6 1 24019.24 25535.99 557.39 o -2 6 1 95453.49 95882.59 1299.28 o 0 6 1 57424.09 54448.24 1746.18 o 2 6 1 24859.43 23375.49 330.37 o 4 6 1 132211.02 131415.97 1761.42 o 6 6 1 17588.81 17906.45 270.37 o 8 6 1 197.64 239.12 34.34 o 10 6 1 14895.11 14304.65 284.88 o 12 6 1 9506.69 9031.24 228.25 o 14 6 1 1763.18 1894.01 114.58 o 16 6 1 381.85 537.75 116.54 o -17 7 1 35.83 -17.34 97.11 o -15 7 1 23534.52 23137.01 1181.59 o -13 7 1 131.52 266.15 54.98 o -11 7 1 3584.01 3306.50 145.72 o -9 7 1 55624.12 52730.25 853.77 o -7 7 1 13577.00 12982.21 217.26 o -5 7 1 25.09 65.90 12.41 o -3 7 1 100002.14 99640.52 1941.28 o -1 7 1 7703.67 7459.92 136.86 o 1 7 1 87.80 167.39 58.96 o 3 7 1 22251.23 22184.50 484.00 o 5 7 1 92010.56 92264.94 1776.22 o 7 7 1 1349.95 1230.71 69.27 o 9 7 1 10190.16 9690.00 281.27 o 11 7 1 28354.61 27649.65 572.94 o 13 7 1 286.65 277.19 61.17 o 15 7 1 319.36 202.80 73.08 o 17 7 1 14234.07 14576.49 597.23 o -16 8 1 1390.84 1506.27 141.80 o -14 8 1 4496.03 5011.11 181.62 o -12 8 1 4244.60 4576.21 156.43 o -10 8 1 1380.88 1267.14 71.64 o -8 8 1 25528.56 24953.54 437.56 o -6 8 1 8703.84 8352.59 154.63 o -4 8 1 994.69 983.51 36.55 o -2 8 1 58728.34 55862.27 772.46 o 0 8 1 312.20 313.55 29.43 o 2 8 1 489.20 572.40 41.62 o 4 8 1 54873.11 54335.23 800.83 o 6 8 1 1458.72 1527.15 44.89 o 8 8 1 5971.25 6292.98 148.40 o 10 8 1 10948.97 10603.83 361.12 o 12 8 1 2747.11 2764.28 128.36 o 14 8 1 3543.62 3551.16 151.71 o 16 8 1 3476.88 3275.43 218.57 o -15 9 1 1186.79 1389.24 360.74 o -13 9 1 779.39 828.20 81.67 o -11 9 1 54164.54 54445.04 986.70 o -9 9 1 706.84 781.62 73.09 o -7 9 1 503.26 709.28 49.05 o -5 9 1 111023.20 111205.51 1529.97 o -3 9 1 12437.60 12009.85 208.57 o -1 9 1 5640.30 5669.11 137.20 o 1 9 1 165970.92 159869.94 2428.55 o 3 9 1 788.41 910.07 69.37 o 5 9 1 2396.69 2487.88 66.06 o 7 9 1 106511.81 104462.71 1480.00 o 9 9 1 354.00 343.05 46.41 o 11 9 1 345.89 369.56 62.43 o 13 9 1 15254.04 14997.66 427.12 o 15 9 1 47.57 137.98 82.95 o -14 10 1 1004.83 966.24 104.84 o -12 10 1 15766.23 15350.02 413.32 o -10 10 1 5991.65 6275.92 270.69 o -8 10 1 2390.85 2376.43 83.41 o -6 10 1 9032.96 9045.96 197.91 o -4 10 1 1736.87 1706.41 72.85 o -2 10 1 2868.85 2543.13 159.61 o 0 10 1 384.32 396.51 39.24 o 2 10 1 8608.11 8388.14 161.83 o 4 10 1 1.71 16.85 16.65 o 6 10 1 384.18 539.74 48.56 o 8 10 1 38746.37 37876.10 620.54 o 10 10 1 4140.18 4314.53 140.03 o 12 10 1 7741.74 7519.52 248.14 o 14 10 1 15154.27 15565.36 450.76 o -15 11 1 4386.97 4680.63 225.52 o -13 11 1 18539.54 19319.12 538.70 o -11 11 1 10978.57 11321.92 293.38 o -9 11 1 47869.12 47721.95 788.09 o -7 11 1 44064.25 44011.41 763.60 o -5 11 1 65062.60 63238.93 1014.06 o -3 11 1 58625.40 55360.44 800.17 o -1 11 1 54845.38 52926.71 1463.42 o 1 11 1 62261.60 60677.05 1042.88 o 3 11 1 113215.05 113486.18 1522.65 o 5 11 1 46147.21 45379.95 712.23 o 7 11 1 16992.62 16781.49 302.17 o 9 11 1 33860.21 34665.91 1263.20 o 11 11 1 10309.67 10388.13 374.93 o 13 11 1 5171.12 5361.02 204.91 o 15 11 1 5794.55 5980.40 256.75 o -14 12 1 22.89 79.28 83.24 o -12 12 1 2544.69 2716.37 156.11 o -10 12 1 25811.79 26588.89 544.63 o -8 12 1 1930.51 2074.67 83.40 o -6 12 1 2336.43 2420.13 97.14 o -4 12 1 2415.60 2476.65 89.87 o -2 12 1 1388.74 1169.40 58.26 o 0 12 1 28.49 127.41 65.90 o 2 12 1 138.54 166.48 29.43 o 4 12 1 2370.91 2477.54 78.50 o 6 12 1 27734.25 27262.18 485.98 o 8 12 1 8107.72 8459.10 208.46 o 10 12 1 3065.35 2980.51 125.04 o 12 12 1 6907.41 7301.16 336.63 o 14 12 1 16790.72 16956.14 632.09 o -13 13 1 378.08 267.24 97.73 o -11 13 1 39766.18 41372.01 997.33 o -9 13 1 2213.23 2726.03 267.12 o -7 13 1 1.36 88.04 86.71 o -5 13 1 117338.86 115956.39 1860.66 o -3 13 1 17166.69 16850.99 363.64 o -1 13 1 992.76 1038.05 60.01 o 1 13 1 113895.19 111766.61 1768.34 o 3 13 1 8382.67 7989.90 169.32 o 5 13 1 111.63 165.22 72.84 o 7 13 1 67965.12 68997.28 2803.45 o 9 13 1 1340.62 1250.10 280.97 o 11 13 1 319.18 513.33 90.64 o 13 13 1 12949.41 13961.78 642.32 o -12 14 1 13188.47 13675.06 488.40 o -10 14 1 362.62 391.83 82.96 o -8 14 1 290.01 365.76 80.82 o -6 14 1 9430.70 9357.76 267.53 o -4 14 1 113.61 97.11 44.15 o -2 14 1 2413.19 2509.02 94.85 o 0 14 1 1324.52 1353.82 80.83 o 2 14 1 18151.14 18112.54 363.77 o 4 14 1 498.51 616.83 54.98 o 6 14 1 1197.58 1314.34 89.23 o 8 14 1 25793.51 26721.50 634.16 o 10 14 1 518.37 576.17 94.81 o 12 14 1 2499.45 2821.18 253.24 o -11 15 1 1636.56 1893.50 284.44 o -9 15 1 9599.19 10139.34 323.99 o -7 15 1 1788.75 1876.81 120.12 o -5 15 1 1538.98 1753.44 122.91 o -3 15 1 30531.77 30242.54 603.44 o -1 15 1 16565.34 15905.48 330.43 o 1 15 1 4511.50 4536.44 263.71 o 3 15 1 16608.80 17001.23 480.56 o 5 15 1 10743.79 10965.98 299.54 o 7 15 1 1636.98 1539.79 107.59 o 9 15 1 4679.99 5199.36 208.16 o 11 15 1 10317.49 10790.37 407.45 o -10 16 1 1419.45 1383.83 134.84 o -8 16 1 12932.93 13525.22 441.60 o -6 16 1 2693.49 2761.93 146.94 o -4 16 1 690.08 774.15 87.89 o -2 16 1 18128.34 18867.34 819.91 o 0 16 1 3508.28 3617.26 156.13 o 2 16 1 3135.03 3088.83 137.12 o 4 16 1 30838.15 30737.91 723.40 o 6 16 1 14.05 30.83 65.00 o 8 16 1 1942.75 1962.29 152.63 o 10 16 1 9098.53 9616.20 428.43 o -9 17 1 435.31 427.61 112.50 o -7 17 1 4421.39 4803.29 340.02 o -5 17 1 3454.99 3633.89 161.91 o -3 17 1 2609.53 2917.31 152.09 o -1 17 1 2098.12 2226.76 204.67 o 1 17 1 7042.27 7243.00 213.29 o 3 17 1 3965.14 3938.42 171.52 o 5 17 1 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