#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226317.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_2226317_Fobs loop_ _publ_author_name 'Borkowski, Lauren A.' 'Banerjee, Debasis' 'Parise, John B.' _publ_section_title ; Poly[bis(N,N-dimethylformamide-\kO)(\m~4~-naphthalene-1,5-disulfonato)magnesium(II)] ; _journal_coeditor_code WM2328 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m691 _journal_page_last m692 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.158 _cell_angle_beta 75.638 _cell_angle_gamma 79.501 _cell_length_a 5.1328 _cell_length_b 9.3890 _cell_length_c 10.4029 _exptl_crystal_F_000 238.00 _reflns_d_resolution_high 0.8002 _[local]_cod_data_source_file wm2328Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pbar1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 120.93 _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' 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 1 0 0 203.02 195.27 5.07 o 2 0 0 997.86 961.23 23.35 o 3 0 0 209.19 231.42 6.28 o 4 0 0 34.37 36.50 2.53 o 5 0 0 150.78 153.34 5.27 o 6 0 0 133.34 141.66 6.47 o -6 1 0 92.10 86.35 6.04 o -5 1 0 53.19 57.53 3.08 o -4 1 0 125.66 133.22 4.94 o -3 1 0 252.71 273.65 7.77 o -2 1 0 90.60 64.39 2.23 o -1 1 0 443.84 389.28 10.33 o 0 1 0 4217.59 4421.22 163.91 o 1 1 0 624.73 599.22 14.45 o 2 1 0 394.44 381.15 9.14 o 3 1 0 256.45 255.34 6.74 o 4 1 0 189.19 194.51 5.76 o 5 1 0 265.99 258.65 8.18 o 6 1 0 17.35 12.89 3.10 o -5 2 0 36.73 39.72 3.57 o -4 2 0 159.62 156.98 5.12 o -3 2 0 0.11 0.18 0.52 o -2 2 0 152.00 174.48 4.78 o -1 2 0 0.00 -0.15 0.36 o 0 2 0 422.70 410.55 12.06 o 1 2 0 155.79 176.18 5.58 o 2 2 0 144.64 140.38 4.41 o 3 2 0 855.27 884.46 22.01 o 4 2 0 132.71 140.30 4.82 o 5 2 0 953.39 926.64 25.69 o 6 2 0 23.10 21.94 3.13 o -5 3 0 146.98 151.06 5.70 o -4 3 0 458.70 446.57 12.52 o -3 3 0 27.79 32.12 2.33 o -2 3 0 14.41 12.89 1.06 o -1 3 0 169.93 190.19 5.89 o 0 3 0 344.97 354.36 9.79 o 1 3 0 1109.85 1046.30 27.63 o 2 3 0 90.31 102.57 3.54 o 3 3 0 471.91 467.90 12.23 o 4 3 0 134.49 122.43 5.51 o 5 3 0 136.20 133.00 5.01 o 6 3 0 6.79 8.68 2.41 o -5 4 0 272.75 266.45 11.75 o -4 4 0 93.21 85.18 5.37 o -3 4 0 156.89 144.07 4.63 o -2 4 0 0.57 0.75 0.57 o -1 4 0 136.07 118.69 4.17 o 0 4 0 54.02 48.00 3.02 o 1 4 0 33.42 22.80 1.32 o 2 4 0 11.31 14.59 1.17 o 3 4 0 10.00 6.95 1.03 o 4 4 0 167.53 170.25 5.57 o 5 4 0 36.77 40.42 3.38 o 6 4 0 101.28 117.78 8.87 o -5 5 0 50.39 48.83 4.69 o -4 5 0 0.02 -0.73 0.82 o -3 5 0 559.22 518.94 16.86 o -2 5 0 171.69 167.53 5.40 o -1 5 0 1856.52 1810.63 47.98 o 0 5 0 8.92 11.68 1.09 o 1 5 0 779.40 838.85 22.62 o 2 5 0 527.29 579.08 16.09 o 3 5 0 277.93 272.97 7.73 o 4 5 0 699.80 754.67 21.19 o 5 5 0 196.82 203.72 10.67 o -4 6 0 72.39 74.27 8.19 o -3 6 0 201.27 208.36 7.66 o -2 6 0 352.32 358.65 10.15 o -1 6 0 1004.07 935.50 25.63 o 0 6 0 0.67 1.46 0.63 o 1 6 0 45.34 51.53 2.36 o 2 6 0 134.66 145.22 4.97 o 3 6 0 162.67 161.53 5.12 o 4 6 0 630.86 641.90 18.20 o 5 6 0 12.74 12.41 1.93 o -4 7 0 38.80 45.31 5.87 o -3 7 0 0.01 0.77 1.01 o -2 7 0 30.58 29.61 2.33 o -1 7 0 192.54 195.88 6.75 o 0 7 0 477.32 468.15 13.59 o 1 7 0 67.76 68.77 2.98 o 2 7 0 602.50 618.91 17.49 o 3 7 0 0.87 0.99 0.74 o 4 7 0 344.47 349.82 10.82 o 5 7 0 34.12 38.35 4.62 o -3 8 0 16.59 13.05 3.37 o -2 8 0 13.09 13.91 2.02 o -1 8 0 104.13 96.84 5.39 o 0 8 0 389.62 360.76 11.01 o 1 8 0 419.75 418.48 13.60 o 2 8 0 124.14 131.92 5.46 o 3 8 0 387.49 353.98 22.42 o 4 8 0 79.49 76.84 3.68 o 5 8 0 160.14 162.38 10.93 o -3 9 0 0.00 2.36 2.39 o -2 9 0 0.10 -0.67 1.27 o -1 9 0 216.82 203.51 8.08 o 0 9 0 86.04 86.66 4.29 o 1 9 0 181.07 177.71 6.93 o 2 9 0 9.40 6.07 1.31 o 3 9 0 52.25 48.08 3.21 o 4 9 0 0.73 1.32 1.57 o -2 10 0 14.10 13.38 4.50 o -1 10 0 73.22 76.74 8.98 o 0 10 0 201.07 201.59 7.99 o 1 10 0 162.67 170.98 6.94 o 2 10 0 0.35 0.57 0.84 o 3 10 0 146.85 146.76 10.91 o 4 10 0 2.92 0.53 1.26 o -1 11 0 12.90 15.26 4.50 o 0 11 0 19.64 19.49 4.68 o 1 11 0 64.29 65.40 8.38 o 2 11 0 0.18 0.18 1.75 o 3 11 0 163.13 148.61 14.78 o -2 -11 1 18.10 15.48 2.54 o -1 -11 1 629.43 571.37 31.87 o 0 -11 1 10.80 13.06 2.48 o 1 -11 1 91.04 92.05 10.02 o -3 -10 1 55.62 56.81 3.83 o -2 -10 1 10.45 10.41 1.55 o -1 -10 1 539.02 535.54 19.69 o 0 -10 1 28.88 23.87 2.57 o 1 -10 1 60.57 57.85 5.11 o 2 -10 1 420.18 405.44 31.16 o -4 -9 1 229.57 214.63 12.66 o -3 -9 1 99.05 108.10 4.34 o -2 -9 1 96.95 97.61 4.40 o -1 -9 1 248.17 241.52 8.50 o 0 -9 1 93.87 93.35 4.53 o 1 -9 1 11.48 14.05 1.83 o 2 -9 1 63.85 68.18 6.92 o 3 -9 1 63.93 53.45 8.04 o -5 -8 1 218.34 220.74 13.55 o -4 -8 1 1.77 0.42 0.81 o -3 -8 1 0.70 1.62 0.80 o -2 -8 1 18.54 22.68 1.90 o -1 -8 1 168.45 165.46 6.15 o 0 -8 1 221.42 225.05 8.01 o 1 -8 1 0.13 -0.66 0.68 o 2 -8 1 65.25 60.17 3.72 o 3 -8 1 22.96 32.65 4.74 o -5 -7 1 184.93 179.89 11.64 o -4 -7 1 406.38 362.02 11.65 o -3 -7 1 45.02 47.01 2.72 o -2 -7 1 418.69 443.04 11.70 o -1 -7 1 84.89 85.55 3.31 o 0 -7 1 332.19 330.09 9.81 o 1 -7 1 105.15 99.75 5.43 o 2 -7 1 57.85 54.46 3.31 o 3 -7 1 9.34 7.86 1.70 o 4 -7 1 3.79 4.86 2.63 o -5 -6 1 153.02 146.45 20.36 o -4 -6 1 153.23 147.58 5.44 o -3 -6 1 564.48 554.19 19.01 o -2 -6 1 546.40 588.07 15.03 o -1 -6 1 36.07 37.13 1.87 o 0 -6 1 278.27 251.19 7.69 o 1 -6 1 119.34 124.79 4.50 o 2 -6 1 110.86 104.08 3.85 o 3 -6 1 177.49 179.04 7.42 o 4 -6 1 3.74 4.53 1.72 o -5 -5 1 0.44 0.37 0.76 o -4 -5 1 89.24 85.43 4.89 o -3 -5 1 374.06 380.93 10.26 o -2 -5 1 291.24 325.65 8.70 o -1 -5 1 315.70 332.88 9.42 o 0 -5 1 120.85 158.26 4.96 o 1 -5 1 1740.97 1773.50 46.69 o 2 -5 1 8.76 10.98 1.20 o 3 -5 1 829.33 796.60 20.67 o 4 -5 1 62.34 60.89 5.10 o 5 -5 1 297.77 292.33 20.46 o -5 -4 1 216.45 214.68 8.37 o -4 -4 1 0.26 -0.32 0.54 o -3 -4 1 688.71 708.93 19.56 o -2 -4 1 416.87 420.19 10.79 o -1 -4 1 250.70 337.04 8.59 o 0 -4 1 478.53 535.43 14.48 o 1 -4 1 936.16 952.38 32.62 o 2 -4 1 109.99 108.22 3.72 o 3 -4 1 759.59 750.81 17.97 o 4 -4 1 88.76 83.65 3.46 o 5 -4 1 52.16 55.59 4.40 o -6 -3 1 116.60 118.67 7.78 o -5 -3 1 10.58 12.69 1.73 o -4 -3 1 191.15 192.71 6.15 o -3 -3 1 115.55 115.04 3.59 o -2 -3 1 986.17 1147.39 27.89 o -1 -3 1 2.48 7.03 0.60 o 0 -3 1 1.23 -0.30 0.30 o 1 -3 1 167.21 137.15 4.36 o 2 -3 1 21.66 17.51 1.14 o 3 -3 1 132.96 122.48 3.97 o 4 -3 1 1.87 0.90 0.72 o 5 -3 1 86.69 91.14 3.92 o -6 -2 1 177.16 159.03 9.34 o -5 -2 1 237.32 228.57 6.94 o -4 -2 1 10.86 9.45 1.18 o -3 -2 1 497.75 487.59 11.86 o -2 -2 1 2.12 2.01 0.49 o -1 -2 1 858.49 906.71 21.95 o 0 -2 1 1729.04 1790.27 58.53 o 1 -2 1 1671.75 1821.00 47.45 o 2 -2 1 169.93 171.34 6.37 o 3 -2 1 3.18 3.07 0.72 o 4 -2 1 25.16 25.34 2.35 o 5 -2 1 426.64 431.06 11.60 o -6 -1 1 5.24 5.07 2.13 o -5 -1 1 338.09 317.07 8.99 o -4 -1 1 228.90 225.28 6.55 o -3 -1 1 425.56 381.36 9.61 o -2 -1 1 251.83 250.53 6.70 o -1 -1 1 3780.61 4091.44 97.62 o 1 -1 1 19.10 18.77 0.96 o 2 -1 1 181.53 166.09 4.45 o 3 -1 1 115.60 118.44 4.46 o 4 -1 1 248.54 233.30 6.83 o 5 -1 1 28.92 30.15 2.35 o 6 -1 1 121.98 136.60 5.63 o -5 0 1 511.53 508.99 14.43 o -4 0 1 84.74 76.46 3.15 o -3 0 1 29.81 25.65 1.59 o -2 0 1 49.99 46.96 2.91 o -1 0 1 1165.89 1142.34 25.45 o 1 0 1 221.95 207.55 5.76 o 2 0 1 633.48 581.85 14.46 o 3 0 1 2.55 3.12 0.78 o 4 0 1 227.40 212.06 7.05 o 5 0 1 15.24 19.47 1.97 o 6 0 1 22.16 23.28 2.40 o -5 1 1 299.88 314.17 12.53 o -4 1 1 117.35 112.42 4.09 o -3 1 1 88.73 99.94 3.44 o -2 1 1 0.24 -0.19 0.37 o -1 1 1 2165.84 2217.19 49.17 o 0 1 1 242.68 260.51 9.76 o 1 1 1 2177.50 2087.76 59.01 o 2 1 1 327.41 294.08 8.38 o 3 1 1 100.24 107.73 3.66 o 4 1 1 271.89 267.28 7.95 o 5 1 1 122.96 121.11 6.16 o 6 1 1 21.85 27.24 3.36 o -5 2 1 215.89 218.76 7.44 o -4 2 1 0.01 0.43 0.61 o -3 2 1 0.74 1.39 0.61 o -2 2 1 1.23 0.49 0.45 o -1 2 1 486.33 470.67 11.75 o 0 2 1 3396.91 3502.81 112.21 o 1 2 1 18.10 17.84 1.16 o 2 2 1 21.09 20.70 2.24 o 3 2 1 103.99 107.67 3.67 o 4 2 1 0.61 1.20 0.68 o 5 2 1 189.46 193.44 8.57 o 6 2 1 4.01 3.62 1.19 o -5 3 1 53.41 58.02 3.50 o -4 3 1 373.14 368.22 15.11 o -3 3 1 47.15 47.08 2.48 o -2 3 1 329.31 304.43 8.39 o -1 3 1 180.16 173.76 5.06 o 0 3 1 152.01 132.63 4.63 o 1 3 1 89.43 89.45 3.04 o 2 3 1 374.65 430.55 13.21 o 3 3 1 379.93 370.29 10.76 o 4 3 1 1700.53 1764.36 43.06 o 5 3 1 22.55 23.67 2.06 o 6 3 1 25.35 30.60 3.17 o -5 4 1 3.86 5.91 1.38 o -4 4 1 752.68 772.90 21.54 o -3 4 1 2.71 2.72 0.88 o -2 4 1 1361.68 1377.23 34.05 o -1 4 1 152.68 162.09 5.44 o 0 4 1 745.89 773.84 21.00 o 1 4 1 0.96 -0.37 0.37 o 2 4 1 175.08 173.07 5.47 o 3 4 1 687.12 660.96 20.16 o 4 4 1 1202.64 1268.82 34.23 o 5 4 1 73.37 76.57 4.18 o 6 4 1 9.34 9.58 2.58 o -4 5 1 308.38 324.45 12.71 o -3 5 1 28.71 29.85 2.31 o -2 5 1 549.78 548.47 14.61 o -1 5 1 15.80 15.71 1.50 o 0 5 1 6.04 3.99 0.82 o 1 5 1 39.96 27.46 1.67 o 2 5 1 387.46 442.09 12.66 o 3 5 1 477.08 498.35 14.25 o 4 5 1 285.57 276.76 8.90 o 5 5 1 3.78 3.83 1.12 o 6 5 1 146.13 148.16 9.46 o -4 6 1 28.13 37.34 4.11 o -3 6 1 53.14 51.95 4.06 o -2 6 1 34.01 29.05 2.09 o -1 6 1 501.05 457.35 13.51 o 0 6 1 259.75 267.71 8.35 o 1 6 1 3.34 2.05 0.70 o 2 6 1 47.10 53.20 2.58 o 3 6 1 387.84 403.20 11.96 o 4 6 1 129.47 128.84 4.72 o 5 6 1 13.32 13.56 2.07 o -4 7 1 47.18 57.33 8.83 o -3 7 1 232.37 236.70 9.59 o -2 7 1 195.55 200.39 6.64 o -1 7 1 725.89 708.49 20.26 o 0 7 1 2.38 2.16 0.83 o 1 7 1 141.44 147.81 5.30 o 2 7 1 252.47 260.89 8.33 o 3 7 1 92.90 84.84 4.14 o 4 7 1 130.51 139.96 6.01 o 5 7 1 4.09 7.52 2.08 o -3 8 1 166.29 178.82 12.42 o -2 8 1 62.99 64.04 4.18 o -1 8 1 353.36 353.66 11.27 o 0 8 1 38.71 39.61 2.79 o 1 8 1 608.86 613.43 19.33 o 2 8 1 64.76 58.04 3.02 o 3 8 1 108.27 109.93 5.70 o 4 8 1 185.46 183.19 7.36 o 5 8 1 62.34 57.45 4.86 o -3 9 1 54.92 60.90 9.10 o -2 9 1 10.92 8.19 2.79 o -1 9 1 302.74 287.36 11.86 o 0 9 1 624.41 605.05 19.47 o 1 9 1 129.96 125.54 5.57 o 2 9 1 874.52 863.15 26.52 o 3 9 1 160.65 174.85 7.14 o 4 9 1 105.22 97.76 12.47 o -2 10 1 47.37 46.99 7.73 o -1 10 1 201.03 195.60 12.89 o 0 10 1 303.97 311.32 11.39 o 1 10 1 0.06 0.33 0.85 o 2 10 1 543.41 527.31 18.40 o 3 10 1 7.54 4.58 2.24 o 4 10 1 5.66 4.39 3.27 o -1 11 1 3.78 4.51 3.02 o 0 11 1 70.43 82.20 9.56 o 1 11 1 17.26 15.65 4.45 o 2 11 1 25.79 25.85 5.61 o 3 11 1 0.49 0.48 2.08 o -2 -11 2 68.27 59.65 7.98 o -1 -11 2 31.41 35.08 5.70 o 0 -11 2 41.63 27.96 5.06 o -3 -10 2 0.66 -1.20 1.75 o -2 -10 2 2.36 0.49 1.21 o -1 -10 2 0.09 0.60 0.93 o 0 -10 2 321.32 296.84 12.80 o 1 -10 2 42.92 42.10 3.76 o 2 -10 2 22.44 18.99 4.62 o -4 -9 2 0.98 3.20 1.27 o -3 -9 2 12.48 10.40 1.43 o -2 -9 2 66.99 63.02 3.82 o -1 -9 2 369.80 376.48 17.79 o 0 -9 2 172.72 154.25 6.85 o 1 -9 2 6.61 6.88 1.41 o 2 -9 2 0.82 2.50 2.12 o 3 -9 2 5.25 6.77 3.22 o -4 -8 2 32.09 37.69 3.19 o -3 -8 2 315.68 307.08 10.20 o -2 -8 2 0.75 2.17 0.95 o -1 -8 2 796.20 797.26 27.05 o 0 -8 2 11.06 9.16 1.48 o 1 -8 2 177.26 159.84 6.09 o 2 -8 2 65.90 62.94 3.55 o 3 -8 2 73.76 88.51 9.98 o -5 -7 2 280.90 266.38 23.38 o -4 -7 2 11.17 13.69 1.53 o -3 -7 2 358.02 388.84 12.80 o -2 -7 2 176.35 190.42 6.78 o -1 -7 2 342.32 359.15 11.44 o 0 -7 2 301.04 314.97 10.24 o 1 -7 2 5.14 5.03 0.91 o 2 -7 2 115.38 112.88 4.95 o 3 -7 2 144.16 139.49 6.65 o 4 -7 2 110.24 88.81 10.64 o -5 -6 2 248.02 233.98 14.15 o -4 -6 2 0.26 0.23 0.66 o -3 -6 2 137.58 139.46 4.42 o -2 -6 2 378.04 381.37 10.87 o -1 -6 2 12.57 13.31 1.36 o 0 -6 2 1983.12 2133.18 68.54 o 1 -6 2 52.15 51.87 2.34 o 2 -6 2 588.45 537.85 15.45 o 3 -6 2 246.84 227.12 8.67 o 4 -6 2 132.97 124.61 9.71 o -5 -5 2 110.71 111.15 6.77 o -4 -5 2 59.16 48.75 4.44 o -3 -5 2 45.12 54.22 2.33 o -2 -5 2 30.16 26.82 1.34 o -1 -5 2 592.17 688.32 22.76 o 0 -5 2 362.99 353.94 12.19 o 1 -5 2 6.99 6.71 0.81 o 2 -5 2 105.36 96.38 3.41 o 3 -5 2 36.73 32.78 2.13 o 4 -5 2 29.29 31.44 3.78 o 5 -5 2 98.69 103.80 10.13 o -5 -4 2 0.65 -0.15 0.78 o -4 -4 2 187.17 178.44 5.77 o -3 -4 2 20.85 26.75 1.68 o -2 -4 2 223.02 240.69 6.30 o -1 -4 2 10.06 10.71 0.80 o 0 -4 2 2.72 0.87 0.39 o 1 -4 2 607.84 621.16 18.60 o 2 -4 2 9.44 8.89 0.95 o 3 -4 2 89.53 87.13 3.44 o 4 -4 2 76.88 64.84 6.52 o 5 -4 2 270.28 280.07 24.53 o -5 -3 2 8.28 7.12 1.41 o -4 -3 2 1285.58 1243.45 30.64 o -3 -3 2 4.59 6.47 0.84 o -2 -3 2 1440.64 1636.43 42.61 o -1 -3 2 200.82 228.68 8.38 o 0 -3 2 784.18 941.55 30.65 o 1 -3 2 1403.07 1520.42 49.02 o 2 -3 2 9.07 7.52 0.95 o 3 -3 2 252.66 229.85 6.79 o 4 -3 2 99.66 99.87 3.95 o 5 -3 2 70.29 76.82 6.98 o -5 -2 2 242.95 240.14 8.33 o -4 -2 2 85.34 93.35 3.47 o -3 -2 2 172.41 181.51 5.15 o -2 -2 2 2324.56 2611.54 57.67 o -1 -2 2 242.57 228.72 9.73 o 1 -2 2 2652.03 2566.81 96.48 o 2 -2 2 17.36 22.71 1.26 o 3 -2 2 191.28 193.95 5.85 o 4 -2 2 80.82 71.41 4.57 o 5 -2 2 16.99 15.96 1.81 o 6 -2 2 56.99 70.38 5.87 o -5 -1 2 67.80 76.62 4.87 o -4 -1 2 0.76 0.99 0.67 o -3 -1 2 255.04 239.49 6.52 o -2 -1 2 703.47 851.15 25.05 o -1 -1 2 1752.77 1710.91 38.22 o 1 -1 2 14623.55 14389.71 685.00 o 2 -1 2 193.10 200.83 5.99 o 3 -1 2 810.64 796.12 26.31 o 4 -1 2 738.84 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