#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/55/2225554.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_2225554_Fobs loop_ _publ_author_name 'Shatrava, Iuliia O.' 'Sliva, Tatyana Yu.' 'Ovchynnikov, Vladimir A.' 'Konovalova, Irina S.' 'Amirkhanov, Vladimir M.' _publ_section_title ; catena-Poly[neodymium(III)-bis[\m-N-(dimorpholinophosphoryl)benzenesulfonamidato]-sodium(I)-bis[\m-N-(dimorpholinophosphoryl)benzenesulfonamidato]] ; _journal_coeditor_code HB5339 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m397 _journal_page_last m398 _journal_volume 66 _journal_year 2010 _space_group_IT_number 218 _symmetry_space_group_name_Hall 'P -4n 2 3' _symmetry_space_group_name_H-M 'P -4 3 n' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 22.9430 _cell_length_b 22.9430 _cell_length_c 22.9430 _exptl_crystal_F_000 5154.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file hb5339Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kiev57a in Pm-3n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 558.01 _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' 'x, -y, -z' '-x, y, -z' 'z, x, y' 'y, z, x' '-z, -x, y' '-y, z, -x' 'z, -x, -y' '-y, -z, x' '-z, x, -y' 'y, -z, -x' 'y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' 'x+1/2, z+1/2, y+1/2' 'z+1/2, y+1/2, x+1/2' '-x+1/2, -z+1/2, y+1/2' 'z+1/2, -y+1/2, -x+1/2' '-x+1/2, z+1/2, -y+1/2' '-z+1/2, -y+1/2, x+1/2' 'x+1/2, -z+1/2, -y+1/2' '-z+1/2, y+1/2, -x+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 2 2 16641.33 28541.91 321.44 o 2 2 2 25765.12 38286.55 3903.33 o 0 1 3 11803.34 7083.79 1092.64 o -1 2 3 75994.99 52564.54 2592.80 o 0 2 3 8715.39 7610.91 385.76 o 1 2 3 77464.03 58197.39 1313.46 o -2 3 3 16129.42 13741.31 112.03 o 0 3 3 189811.50 218048.58 1533.50 o 2 3 3 18944.04 16905.50 224.33 o 0 0 4 90328.52 104207.16 713.24 o -1 1 4 571.15 1029.05 74.48 o 0 1 4 94902.55 102571.29 504.24 o 1 1 4 221.13 1486.45 67.06 o -2 2 4 17612.80 30313.78 248.48 o -1 2 4 14007.87 16824.84 114.94 o 0 2 4 22966.19 13548.50 80.43 o 1 2 4 18676.73 22640.01 94.19 o 2 2 4 17025.48 30784.56 170.84 o -3 3 4 10441.02 12591.86 133.07 o -2 3 4 107085.96 117720.54 539.28 o -1 3 4 121832.30 157740.77 663.92 o 0 3 4 3323.30 3693.41 64.62 o 1 3 4 128492.12 164946.20 828.58 o 2 3 4 96675.91 107951.14 595.42 o 3 3 4 12782.22 15598.09 296.65 o -4 4 4 263878.63 286419.28 1227.78 o -2 4 4 116399.03 113255.48 673.06 o 0 4 4 311374.47 321456.31 1898.13 o 2 4 4 124440.42 122409.12 1050.59 o 4 4 4 276766.00 280202.88 5142.79 o 0 1 5 11748.14 6034.49 71.78 o -1 2 5 13833.06 8778.57 72.81 o 0 2 5 66535.16 75522.38 346.54 o 1 2 5 15017.68 9936.68 79.63 o -2 3 5 13493.18 14506.49 93.25 o -1 3 5 9272.78 12425.38 92.47 o 0 3 5 37618.29 42520.18 198.75 o 1 3 5 9441.14 12556.86 93.21 o 2 3 5 11466.37 12507.46 89.23 o -3 4 5 15818.90 14913.50 107.65 o -2 4 5 88692.09 99435.02 391.52 o -1 4 5 16095.84 14214.95 84.31 o 0 4 5 42347.81 44872.47 212.01 o 1 4 5 17790.05 16365.88 105.97 o 2 4 5 86723.95 98175.15 358.51 o 3 4 5 17207.79 16230.62 126.24 o -4 5 5 31217.38 28006.79 234.37 o -2 5 5 10148.07 10100.76 125.55 o 0 5 5 32160.80 25219.43 151.27 o 2 5 5 11701.51 12202.70 159.84 o 4 5 5 31615.40 28408.74 336.96 o 0 0 6 204022.55 215489.36 2062.51 o -1 1 6 93894.55 92066.67 601.13 o 0 1 6 3888.67 4188.60 72.53 o 1 1 6 100290.87 98446.45 404.11 o -2 2 6 42387.89 44851.22 366.01 o -1 2 6 14160.75 14827.68 87.00 o 0 2 6 10537.46 15167.06 94.14 o 1 2 6 13903.76 14421.62 93.44 o 2 2 6 34607.63 35930.33 184.72 o -3 3 6 9213.02 9747.82 219.18 o -2 3 6 30093.38 29003.77 142.39 o -1 3 6 12147.23 11960.91 108.85 o 0 3 6 67514.11 68779.01 238.41 o 1 3 6 12564.32 12451.02 97.16 o 2 3 6 30061.92 28685.89 141.57 o 3 3 6 10952.63 11071.15 133.73 o -4 4 6 32119.79 34789.09 217.27 o -3 4 6 34046.59 28244.05 180.00 o -2 4 6 12934.76 14370.96 96.49 o -1 4 6 142092.56 152507.27 761.53 o 0 4 6 33309.26 33201.20 143.70 o 1 4 6 144634.77 155771.84 435.42 o 2 4 6 10739.00 11762.07 95.78 o 3 4 6 40082.94 35126.92 204.81 o 4 4 6 32052.90 35357.57 270.71 o -5 5 6 4081.85 4467.79 177.37 o -4 5 6 21690.41 19701.34 109.11 o -3 5 6 19779.50 24152.53 114.24 o -2 5 6 29042.19 32413.39 126.69 o -1 5 6 15033.70 21167.97 109.53 o 0 5 6 12986.60 15726.18 100.59 o 1 5 6 14721.15 20943.95 118.36 o 2 5 6 29313.32 32603.57 150.92 o 3 5 6 19376.51 24386.94 167.71 o 4 5 6 19533.89 18044.99 166.93 o 5 5 6 5321.93 5513.45 198.86 o -6 6 6 24481.05 27331.53 601.95 o -4 6 6 12475.86 11009.07 247.58 o -2 6 6 59400.80 52243.81 241.66 o 0 6 6 384.82 340.04 103.50 o 2 6 6 58090.91 51470.73 247.72 o 4 6 6 14775.55 13892.93 219.48 o 6 6 6 26376.43 28310.11 992.20 o 0 1 7 8087.09 8286.78 81.43 o -1 2 7 15611.77 12513.01 91.93 o 0 2 7 17474.85 13398.96 95.69 o 1 2 7 13218.36 10249.30 82.22 o -2 3 7 17493.97 17664.83 99.17 o -1 3 7 1560.48 1849.38 87.24 o 0 3 7 23.19 0.00 39.98 o 1 3 7 1495.64 1802.38 86.19 o 2 3 7 15556.87 15667.22 114.55 o -3 4 7 33267.40 31193.77 175.82 o -2 4 7 48634.43 51948.32 263.00 o -1 4 7 19001.93 16535.65 98.14 o 0 4 7 5499.25 1512.09 77.42 o 1 4 7 19601.71 17322.17 115.43 o 2 4 7 44540.07 47525.50 176.10 o 3 4 7 33725.30 31748.15 128.83 o -4 5 7 16064.08 16076.34 119.61 o -3 5 7 8719.91 11379.73 107.06 o -2 5 7 30913.07 29147.97 119.54 o -1 5 7 16849.48 15989.47 97.57 o 0 5 7 25832.02 22960.72 106.82 o 1 5 7 17074.86 16239.63 108.79 o 2 5 7 28502.67 26868.46 175.09 o 3 5 7 8658.04 11455.08 99.32 o 4 5 7 16739.93 17079.66 119.13 o -5 6 7 5194.81 5516.55 91.06 o -4 6 7 23901.67 23967.36 136.07 o -3 6 7 12310.06 15282.75 111.11 o -2 6 7 259.95 186.73 58.80 o -1 6 7 11470.48 13426.74 93.63 o 0 6 7 31211.11 29433.09 122.62 o 1 6 7 13663.05 15956.59 108.20 o 2 6 7 261.43 139.81 56.60 o 3 6 7 14399.66 17702.08 127.40 o 4 6 7 22753.67 23273.96 135.35 o 5 6 7 5716.30 5715.69 106.21 o -6 7 7 16633.27 14584.59 301.79 o -4 7 7 7660.61 9478.30 163.25 o -2 7 7 19303.79 20517.26 179.89 o 0 7 7 45129.41 42744.81 249.16 o 2 7 7 17166.38 18529.02 183.76 o 4 7 7 8595.06 10197.45 190.11 o 6 7 7 16746.48 14070.89 147.04 o 0 0 8 1971.82 1257.33 129.33 o -1 1 8 15527.75 14668.33 139.20 o 0 1 8 15183.63 15705.31 99.78 o 1 1 8 13570.27 12586.05 125.96 o -2 2 8 4906.60 5532.95 116.69 o -1 2 8 39578.34 35165.87 208.23 o 0 2 8 16610.81 18194.79 102.09 o 1 2 8 36016.82 32650.25 148.48 o 2 2 8 3944.88 4376.22 126.86 o -3 3 8 1023.52 675.87 113.93 o -2 3 8 32546.66 32381.02 173.01 o -1 3 8 31503.60 31783.00 224.10 o 0 3 8 1537.05 1504.43 77.30 o 1 3 8 29945.63 29905.21 229.34 o 2 3 8 31174.98 30286.01 124.76 o 3 3 8 646.69 194.42 110.68 o -4 4 8 99509.68 110000.63 1217.53 o -3 4 8 148.40 4.82 59.11 o -2 4 8 11392.85 10823.81 101.50 o -1 4 8 239.97 101.59 78.88 o 0 4 8 63430.62 69059.20 316.08 o 1 4 8 254.17 65.61 48.47 o 2 4 8 12594.37 11873.22 105.86 o 3 4 8 158.81 0.00 29.65 o 4 4 8 104204.08 116201.86 682.35 o -5 5 8 25867.21 30787.76 364.46 o -4 5 8 2321.13 3013.65 96.98 o -3 5 8 6556.34 7674.73 92.86 o -2 5 8 38593.25 37791.95 202.56 o -1 5 8 11024.63 9147.37 103.21 o 0 5 8 206.00 307.27 64.29 o 1 5 8 10713.76 8853.93 99.49 o 2 5 8 34782.19 34155.86 151.32 o 3 5 8 8062.15 9421.88 104.72 o 4 5 8 2377.65 2870.68 95.99 o 5 5 8 26272.99 30512.35 220.24 o -6 6 8 5346.81 6713.08 224.73 o -5 6 8 16735.65 17407.80 113.30 o -4 6 8 20964.56 24064.65 132.62 o -3 6 8 20125.65 19084.17 127.58 o -2 6 8 9708.25 12574.38 106.74 o -1 6 8 31638.59 32325.00 126.86 o 0 6 8 15510.71 15222.96 104.48 o 1 6 8 32684.38 33227.71 138.26 o 2 6 8 8918.84 11624.16 107.09 o 3 6 8 20176.63 19063.45 133.67 o 4 6 8 21181.73 24204.47 138.25 o 5 6 8 20746.51 21326.46 139.95 o 6 6 8 4314.89 5109.35 162.91 o -7 7 8 21405.34 21220.96 353.94 o -6 7 8 15969.74 13387.74 159.20 o -5 7 8 13777.55 13532.69 130.73 o -4 7 8 12715.71 11406.23 128.35 o -3 7 8 7348.07 8476.40 105.65 o -2 7 8 31919.03 37004.95 148.94 o -1 7 8 733.66 978.89 96.87 o 0 7 8 2844.54 2992.30 82.69 o 1 7 8 1315.95 1989.03 85.59 o 2 7 8 34321.57 39499.02 223.59 o 3 7 8 7379.27 8898.63 113.96 o 4 7 8 12794.66 11468.79 149.41 o 5 7 8 13807.63 13409.27 124.08 o 6 7 8 17826.81 15219.38 143.27 o 7 7 8 21378.59 21047.65 261.62 o -8 8 8 19579.71 18610.76 630.53 o -6 8 8 7152.32 7703.08 213.25 o -4 8 8 54721.14 51537.20 385.35 o -2 8 8 46136.68 38173.78 285.55 o 0 8 8 180430.11 223270.77 1904.31 o 2 8 8 46269.72 38343.53 341.79 o 4 8 8 55778.82 53328.91 375.53 o 6 8 8 8315.46 8570.42 241.05 o 8 8 8 20601.97 19263.81 496.51 o 0 1 9 2023.78 1257.88 70.51 o -1 2 9 7260.51 7017.79 90.52 o 0 2 9 10486.85 11502.87 92.99 o 1 2 9 5643.65 5310.77 74.19 o -2 3 9 7681.95 7740.16 79.36 o -1 3 9 1088.51 1832.08 55.88 o 0 3 9 10926.92 11172.39 88.14 o 1 3 9 1151.98 2089.35 79.35 o 2 3 9 6726.71 6251.71 92.43 o -3 4 9 24758.56 25823.07 126.48 o -2 4 9 26566.61 30871.93 170.20 o -1 4 9 11724.29 11222.38 81.28 o 0 4 9 3184.76 3625.88 78.19 o 1 4 9 11226.35 11154.06 98.24 o 2 4 9 23554.26 27095.30 151.77 o 3 4 9 22655.43 23389.00 129.10 o -4 5 9 9037.77 9953.11 114.58 o -3 5 9 9185.41 9208.82 108.85 o -2 5 9 21383.48 22657.52 131.53 o -1 5 9 5420.42 5077.69 95.86 o 0 5 9 4295.39 2985.85 79.03 o 1 5 9 5431.83 5173.25 94.61 o 2 5 9 20266.52 21420.51 168.76 o 3 5 9 9084.37 8982.56 113.05 o 4 5 9 7974.47 8554.67 107.84 o -5 6 9 5174.57 6082.52 86.38 o -4 6 9 17266.87 17931.93 127.79 o -3 6 9 76.13 36.66 84.90 o -2 6 9 1060.39 1571.90 90.38 o -1 6 9 208.41 97.07 68.08 o 0 6 9 119916.86 114663.04 561.25 o 1 6 9 224.60 0.00 36.51 o 2 6 9 1076.90 1621.21 98.80 o 3 6 9 280.67 30.56 65.61 o 4 6 9 15168.08 15521.50 127.12 o 5 6 9 4362.40 5136.07 112.75 o -6 7 9 25503.34 23775.08 219.08 o -5 7 9 1949.61 2261.79 107.95 o -4 7 9 4539.10 3060.11 95.80 o -3 7 9 515.60 45.04 97.33 o -2 7 9 10713.42 11009.31 110.73 o -1 7 9 10979.56 11367.54 105.43 o 0 7 9 27940.36 30768.15 199.35 o 1 7 9 10790.95 11050.58 99.75 o 2 7 9 11346.21 11606.85 118.46 o 3 7 9 517.47 20.80 52.42 o 4 7 9 5409.77 3964.77 110.02 o 5 7 9 1861.27 2169.55 128.07 o 6 7 9 23665.30 21683.31 153.79 o -7 8 9 2404.42 2479.06 151.21 o -6 8 9 35891.73 35746.05 344.87 o -5 8 9 2250.86 1796.06 116.60 o -4 8 9 541.02 186.99 102.47 o -3 8 9 21235.54 20212.93 136.93 o -2 8 9 22844.77 25835.78 143.46 o -1 8 9 33437.45 34615.65 203.62 o 0 8 9 3742.38 2817.17 95.91 o 1 8 9 33970.64 34872.32 162.65 o 2 8 9 25288.44 28360.20 156.20 o 3 8 9 20865.13 19944.02 143.58 o 4 8 9 567.55 269.33 70.69 o 5 8 9 2197.42 1819.80 129.40 o 6 8 9 34135.42 33799.39 252.42 o 7 8 9 2518.07 2583.49 102.54 o -8 9 9 1482.05 1476.09 211.18 o -6 9 9 15435.64 14033.93 215.56 o -4 9 9 20844.28 19653.53 232.49 o -2 9 9 3439.42 3176.28 156.17 o 0 9 9 9049.58 10369.59 159.29 o 2 9 9 3977.86 3659.90 179.00 o 4 9 9 19854.16 18837.69 204.33 o 6 9 9 15557.39 14399.89 309.20 o 8 9 9 1487.24 1504.41 162.36 o 0 0 10 18067.59 19094.96 250.69 o -1 1 10 45839.70 46473.83 410.62 o 0 1 10 9125.82 8984.48 78.38 o 1 1 10 46474.17 46703.07 308.19 o -2 2 10 52428.61 52915.59 414.27 o -1 2 10 6219.79 6724.10 95.74 o 0 2 10 893.29 1048.29 74.85 o 1 2 10 6265.36 6679.91 75.67 o 2 2 10 53901.27 54845.66 621.55 o -3 3 10 2776.79 2757.37 103.37 o -2 3 10 3286.96 3384.90 76.88 o -1 3 10 771.87 653.66 58.02 o 0 3 10 41460.09 44118.82 222.67 o 1 3 10 918.69 791.17 71.99 o 2 3 10 3213.10 3322.66 71.12 o 3 3 10 2157.83 2435.50 127.66 o -4 4 10 19338.77 23068.86 178.49 o -3 4 10 41689.50 40110.22 199.27 o -2 4 10 12093.91 12749.95 99.04 o -1 4 10 26053.84 27507.82 188.26 o 0 4 10 28693.72 27669.31 157.77 o 1 4 10 24376.92 25850.09 149.72 o 2 4 10 14164.65 14572.39 124.74 o 3 4 10 39779.83 37422.51 152.04 o 4 4 10 17290.81 20118.13 184.76 o -5 5 10 13044.49 14160.48 185.58 o -4 5 10 24648.87 25335.08 143.93 o -3 5 10 10128.71 10623.09 110.23 o -2 5 10 13622.75 14377.29 115.67 o -1 5 10 4148.59 3860.64 111.67 o 0 5 10 38088.63 37433.45 170.84 o 1 5 10 4965.21 4733.61 78.74 o 2 5 10 13636.28 14407.91 121.95 o 3 5 10 10146.82 10424.40 116.12 o 4 5 10 25722.32 26915.24 149.72 o 5 5 10 14173.91 15569.57 188.65 o -6 6 10 72649.80 70955.77 619.99 o -5 6 10 6867.79 7066.89 116.65 o -4 6 10 12686.60 12890.81 132.38 o -3 6 10 16801.50 15467.49 134.50 o -2 6 10 41293.89 38360.17 193.90 o -1 6 10 2056.84 2141.05 98.00 o 0 6 10 6117.73 4997.67 102.17 o 1 6 10 2114.66 2269.92 76.26 o 2 6 10 41960.91 38187.20 179.18 o 3 6 10 16915.42 15550.76 133.89 o 4 6 10 12412.85 12676.40 136.56 o 5 6 10 6945.05 7270.98 125.78 o 6 6 10 71108.37 70137.41 414.66 o -7 7 10 11883.25 12565.93 171.42 o -6 7 10 100.75 146.02 80.32 o -5 7 10 13470.89 14500.61 116.10 o -4 7 10 13172.24 14184.88 128.31 o -3 7 10 13962.61 12581.03 132.25 o -2 7 10 1446.51 1651.28 97.46 o -1 7 10 838.00 800.04 87.60 o 0 7 10 41111.17 38490.64 165.65 o 1 7 10 724.88 561.60 74.09 o 2 7 10 1542.85 1709.32 106.42 o 3 7 10 13710.46 12033.47 132.60 o 4 7 10 13286.56 14463.04 153.36 o 5 7 10 14921.62 15950.38 128.47 o 6 7 10 106.70 174.78 87.82 o 7 7 10 13598.26 14316.94 259.05 o -8 8 10 13095.57 13673.25 242.79 o -7 8 10 12539.34 12225.23 154.52 o -6 8 10 2760.15 2564.56 99.65 o -5 8 10 25376.74 26431.97 208.63 o -4 8 10 5702.43 5289.57 135.37 o -3 8 10 17942.44 16728.89 132.84 o -2 8 10 234.05 29.74 83.80 o -1 8 10 27377.00 29097.38 160.88 o 0 8 10 19977.06 18981.32 125.27 o 1 8 10 28212.68 29733.19 179.11 o 2 8 10 381.68 109.30 48.98 o 3 8 10 18840.73 17150.10 132.57 o 4 8 10 5404.22 4817.30 103.44 o 5 8 10 24586.76 25538.02 164.18 o 6 8 10 3168.68 3045.02 118.15 o 7 8 10 11632.67 10861.37 167.24 o 8 8 10 12888.42 13271.64 194.33 o -9 9 10 801.29 883.44 194.78 o -8 9 10 7215.45 6264.50 165.66 o -7 9 10 153.32 311.25 107.12 o -6 9 10 786.39 1022.42 148.65 o -5 9 10 1257.87 424.84 125.92 o -4 9 10 12780.27 13456.94 159.44 o -3 9 10 14751.42 14458.41 138.24 o -2 9 10 504.52 109.59 101.42 o -1 9 10 6048.62 6037.02 125.91 o 0 9 10 9436.33 9147.69 107.33 o 1 9 10 5950.04 5996.29 104.27 o 2 9 10 557.08 197.36 59.38 o 3 9 10 13983.16 13767.77 136.30 o 4 9 10 13557.53 14413.98 140.11 o 5 9 10 860.94 61.74 127.36 o 6 9 10 817.61 630.89 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