#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/31/2233138.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_2233138_Fobs loop_ _publ_author_name 'Zhang, Shi-Yong' 'Zhou, Zhong-Gao' 'Wang, Ke-Jun' _publ_section_title ; Poly[[{\m~3~-dihydrogen [(pyridin-4-ylmethylimino)bis(methylene)]diphosphonato-\k^5^O:O',N,O'':N'}copper(II)] dihydrate] ; _journal_coeditor_code FJ2483 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m38 _journal_page_last m39 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.648 _cell_angle_beta 67.124 _cell_angle_gamma 67.126 _cell_length_a 8.9250 _cell_length_b 9.0000 _cell_length_c 10.5066 _exptl_crystal_F_000 402.00 _reflns_d_resolution_high 0.7669 _[local]_cod_data_source_file fj2483Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Cu(L)(H2O)2] in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.18 _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 7548.03 7958.94 92.29 o 2 0 0 1985.23 1797.00 27.89 o 3 0 0 288.21 250.55 12.25 o 4 0 0 2459.00 2635.59 39.90 o 5 0 0 955.64 938.60 26.14 o 6 0 0 2065.57 2069.33 42.28 o 7 0 0 120.14 123.51 15.92 o 8 0 0 28.40 51.80 17.04 o 9 0 0 75.08 35.76 23.84 o 10 0 0 0.73 0.00 24.20 o -9 1 0 6.51 -1.44 20.23 o -8 1 0 231.45 270.34 29.88 o -7 1 0 896.05 812.08 40.03 o -6 1 0 485.60 484.97 32.06 o -5 1 0 244.09 258.42 19.46 o -4 1 0 406.18 429.31 17.50 o -3 1 0 2995.19 3320.80 50.33 o -2 1 0 307.43 410.95 14.87 o -1 1 0 1112.43 1448.31 30.52 o 0 1 0 9577.36 10506.08 118.66 o 1 1 0 5204.09 5353.10 71.34 o 2 1 0 27.87 13.83 4.91 o 3 1 0 900.04 700.00 17.14 o 4 1 0 2510.76 2414.07 36.17 o 5 1 0 349.68 290.89 16.03 o 6 1 0 4927.81 4614.97 63.22 o 7 1 0 55.87 63.42 12.81 o 8 1 0 91.81 94.01 16.42 o 9 1 0 0.40 7.59 18.96 o 10 1 0 126.96 156.77 41.54 o -9 2 0 2.74 15.89 25.47 o -8 2 0 66.93 55.64 19.88 o -7 2 0 303.10 322.70 31.16 o -6 2 0 404.56 496.23 31.99 o -5 2 0 504.13 461.63 21.87 o -4 2 0 604.61 653.95 22.89 o -3 2 0 340.75 324.03 23.76 o -2 2 0 2123.58 2425.20 34.53 o -1 2 0 1811.19 2038.99 28.54 o 0 2 0 248.42 273.60 14.72 o 1 2 0 4318.52 4521.24 75.22 o 2 2 0 54.37 37.24 5.41 o 3 2 0 592.92 500.24 15.03 o 4 2 0 852.98 1106.54 24.49 o 5 2 0 126.78 175.86 13.25 o 6 2 0 1222.05 1130.34 30.97 o 7 2 0 1886.98 1833.51 50.65 o 8 2 0 7.68 5.41 10.00 o 9 2 0 1.48 10.29 19.33 o 10 2 0 91.57 75.31 31.61 o -8 3 0 16.46 -3.75 17.80 o -7 3 0 90.98 97.18 39.73 o -6 3 0 45.99 70.98 17.97 o -5 3 0 383.56 404.03 26.79 o -4 3 0 3410.06 3320.38 53.33 o -3 3 0 164.61 208.46 18.19 o -2 3 0 6.22 4.79 6.05 o -1 3 0 698.11 716.65 20.03 o 0 3 0 1780.37 1780.08 25.88 o 1 3 0 434.19 506.31 13.56 o 2 3 0 97.55 122.86 7.28 o 3 3 0 3248.15 3515.04 42.17 o 4 3 0 26.56 43.12 7.99 o 5 3 0 119.69 139.69 19.13 o 6 3 0 365.88 396.25 20.26 o 7 3 0 2093.66 1911.40 43.13 o 8 3 0 301.84 284.01 23.35 o 9 3 0 139.34 177.15 30.52 o 10 3 0 58.11 79.11 31.61 o -8 4 0 1.56 3.57 19.41 o -7 4 0 81.54 84.55 38.65 o -6 4 0 32.15 47.29 17.43 o -5 4 0 17.91 60.52 18.62 o -4 4 0 3129.89 2990.71 54.74 o -3 4 0 1959.69 1981.19 41.69 o -2 4 0 6.33 -3.08 7.07 o -1 4 0 507.54 459.83 21.58 o 0 4 0 2261.97 2251.86 27.58 o 1 4 0 2417.96 2468.34 64.17 o 2 4 0 8550.67 9406.50 73.81 o 3 4 0 230.86 263.46 11.78 o 4 4 0 107.75 96.96 12.86 o 5 4 0 180.39 199.64 14.61 o 6 4 0 86.32 85.07 12.51 o 7 4 0 456.81 457.29 23.80 o 8 4 0 19.24 20.42 13.75 o 9 4 0 118.37 155.84 24.44 o 10 4 0 22.30 64.95 20.30 o -7 5 0 73.14 60.02 21.91 o -6 5 0 64.61 12.25 17.39 o -5 5 0 26.37 13.07 16.74 o -4 5 0 296.70 324.52 30.64 o -3 5 0 3999.39 3940.16 64.73 o -2 5 0 160.13 167.99 15.83 o -1 5 0 808.60 788.13 27.18 o 0 5 0 61.67 52.76 7.56 o 1 5 0 1052.01 938.57 25.17 o 2 5 0 1706.39 1690.52 25.39 o 3 5 0 1774.32 1639.43 24.94 o 4 5 0 349.24 404.82 20.41 o 5 5 0 179.67 210.73 14.34 o 6 5 0 665.92 727.15 27.19 o 7 5 0 98.35 92.78 14.58 o 8 5 0 60.41 64.23 17.56 o 9 5 0 57.03 62.11 18.62 o 10 5 0 208.70 209.88 30.41 o -6 6 0 0.91 1.23 16.41 o -5 6 0 178.88 158.00 49.40 o -4 6 0 0.59 -6.72 15.76 o -3 6 0 620.50 515.11 36.72 o -2 6 0 659.91 668.07 31.71 o -1 6 0 346.74 393.34 23.42 o 0 6 0 64.83 74.77 10.51 o 1 6 0 63.32 71.78 16.53 o 2 6 0 617.76 627.55 30.07 o 3 6 0 5249.30 5233.14 70.80 o 4 6 0 91.36 102.28 10.92 o 5 6 0 33.04 29.38 10.32 o 6 6 0 161.36 162.45 20.07 o 7 6 0 120.87 149.06 23.35 o 8 6 0 64.14 65.96 14.43 o 9 6 0 213.96 261.64 25.86 o 10 6 0 51.12 32.45 16.48 o -5 7 0 94.55 96.36 29.19 o -4 7 0 74.18 104.97 27.83 o 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-13.23 14.43 o 5 9 0 20.79 22.07 17.95 o 6 9 0 84.95 78.69 32.24 o 7 9 0 1.86 -17.62 25.56 o 8 9 0 36.83 34.53 23.96 o -1 10 0 601.62 741.45 54.27 o 0 10 0 535.05 603.10 48.31 o 1 10 0 11.57 -11.26 14.39 o 2 10 0 117.94 120.53 24.63 o 3 10 0 430.00 427.21 39.01 o 4 10 0 177.42 191.51 30.78 o 5 10 0 221.13 190.52 39.28 o 6 10 0 0.36 7.59 19.14 o 7 10 0 34.34 32.15 28.90 o 1 11 0 1.83 36.25 33.59 o 2 11 0 2.33 26.25 18.25 o 3 11 0 29.80 -3.03 19.89 o 4 11 0 236.72 279.19 65.02 o 5 11 0 222.53 222.45 59.33 o -4 -11 1 21.77 36.30 34.14 o -3 -11 1 11.19 10.92 22.08 o -2 -11 1 125.14 146.12 31.16 o -7 -10 1 8.71 40.82 33.95 o -6 -10 1 22.95 11.16 19.94 o -5 -10 1 96.83 92.64 25.56 o -4 -10 1 77.92 58.51 21.90 o -3 -10 1 155.26 161.57 29.55 o -2 -10 1 10.42 10.08 17.02 o -1 -10 1 37.21 67.57 23.50 o 0 -10 1 13.91 14.20 18.63 o 1 -10 1 4.09 12.40 23.23 o -8 -9 1 66.11 88.14 41.36 o -7 -9 1 112.25 117.55 56.71 o -6 -9 1 281.05 310.51 48.49 o -5 -9 1 224.64 189.26 54.45 o -4 -9 1 297.24 309.75 33.87 o -3 -9 1 813.30 651.55 43.22 o -2 -9 1 373.72 344.94 34.12 o -1 -9 1 128.61 125.49 25.10 o 0 -9 1 28.68 30.56 16.05 o 1 -9 1 174.35 153.71 23.68 o 2 -9 1 53.54 25.89 22.50 o 3 -9 1 150.35 180.00 42.08 o -9 -8 1 1.57 4.95 27.18 o -8 -8 1 3.23 16.66 19.05 o -7 -8 1 62.86 57.15 22.33 o -6 -8 1 653.45 646.67 62.67 o -5 -8 1 118.21 82.54 23.30 o -4 -8 1 17.87 44.92 17.86 o -3 -8 1 381.89 436.66 34.42 o -2 -8 1 851.93 839.10 42.14 o -1 -8 1 382.36 334.42 30.78 o 0 -8 1 575.62 618.27 39.85 o 1 -8 1 197.34 206.02 23.20 o 2 -8 1 59.39 49.77 16.87 o 3 -8 1 41.31 73.37 23.62 o 4 -8 1 4.63 -12.37 21.82 o -9 -7 1 44.44 52.80 22.22 o -8 -7 1 51.39 34.57 19.35 o -7 -7 1 34.47 27.97 14.35 o -6 -7 1 244.24 251.89 56.38 o -5 -7 1 518.31 528.83 29.52 o -4 -7 1 36.49 28.86 14.17 o -3 -7 1 274.56 296.71 42.08 o -2 -7 1 866.18 825.83 38.94 o -1 -7 1 168.82 162.02 22.22 o 0 -7 1 196.63 187.98 24.19 o 1 -7 1 156.67 171.48 20.24 o 2 -7 1 18.50 3.44 11.15 o 3 -7 1 184.38 286.56 58.61 o 4 -7 1 352.42 403.27 71.43 o 5 -7 1 34.68 33.41 23.67 o -10 -6 1 6.01 -3.12 19.54 o -9 -6 1 111.19 116.92 25.46 o -8 -6 1 168.04 193.33 28.67 o -7 -6 1 428.52 451.75 64.63 o -6 -6 1 10.37 16.73 11.30 o -5 -6 1 351.92 315.71 22.96 o -4 -6 1 7.52 11.36 9.05 o -3 -6 1 399.11 321.82 31.25 o -2 -6 1 157.91 182.97 31.06 o -1 -6 1 89.96 104.40 17.30 o 0 -6 1 823.65 889.58 37.48 o 1 -6 1 3512.99 3603.98 75.79 o 2 -6 1 295.25 311.55 22.83 o 3 -6 1 83.26 91.61 20.10 o 4 -6 1 583.24 576.96 69.44 o 5 -6 1 219.08 313.74 34.91 o 6 -6 1 197.54 219.93 55.63 o -10 -5 1 39.92 55.45 31.25 o -9 -5 1 41.68 43.13 14.88 o -8 -5 1 56.22 50.41 12.89 o -7 -5 1 488.67 499.65 23.07 o -6 -5 1 734.88 797.95 49.61 o -5 -5 1 10.91 21.06 8.81 o -4 -5 1 35.27 23.85 7.16 o -3 -5 1 967.36 1054.17 22.82 o -2 -5 1 353.89 356.32 18.17 o -1 -5 1 452.43 456.14 29.62 o 0 -5 1 15.81 12.91 6.13 o 1 -5 1 745.83 770.69 32.86 o 2 -5 1 367.82 348.88 24.93 o 3 -5 1 226.03 211.00 18.91 o 4 -5 1 788.76 740.68 31.57 o 5 -5 1 806.16 782.58 34.08 o 6 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71.88 o -6 1 1 317.23 310.94 38.74 o -5 1 1 774.28 742.25 29.61 o -4 1 1 5554.96 5410.10 73.86 o -3 1 1 307.20 233.40 13.93 o -2 1 1 350.14 451.91 15.57 o -1 1 1 4794.32 4952.84 41.69 o 0 1 1 1112.56 1004.00 37.57 o 1 1 1 1209.10 1163.55 19.78 o 2 1 1 1642.44 1756.14 41.63 o 3 1 1 1904.67 2276.76 38.18 o 4 1 1 1918.41 2024.62 34.32 o 5 1 1 91.73 94.66 10.49 o 6 1 1 1.60 16.06 8.23 o 7 1 1 260.09 291.26 33.57 o 8 1 1 122.81 151.11 22.35 o 9 1 1 312.31 402.76 49.49 o 10 1 1 135.41 192.89 44.61 o -9 2 1 38.71 28.07 35.94 o -8 2 1 5.57 -0.43 16.32 o -7 2 1 20.69 27.78 16.00 o -6 2 1 163.81 129.29 23.12 o -5 2 1 48.03 65.74 24.56 o -4 2 1 3629.83 3577.23 60.45 o -3 2 1 3099.27 3009.69 60.05 o -2 2 1 667.22 600.89 16.96 o -1 2 1 742.33 638.81 18.94 o 0 2 1 315.70 249.41 10.16 o 1 2 1 366.71 433.58 10.60 o 2 2 1 6554.18 6645.72 66.03 o 3 2 1 386.37 276.69 14.09 o 4 2 1 1791.83 1999.95 36.55 o 5 2 1 70.50 74.53 9.66 o 6 2 1 160.51 173.41 14.77 o 7 2 1 0.58 20.05 9.63 o 8 2 1 1.46 8.22 11.67 o 9 2 1 124.45 147.42 24.09 o 10 2 1 286.83 266.76 45.15 o -8 3 1 85.02 98.01 25.82 o -7 3 1 53.45 51.87 19.99 o -6 3 1 100.78 92.16 20.16 o -5 3 1 41.18 26.01 21.49 o -4 3 1 28.25 31.74 11.89 o -3 3 1 362.07 331.94 17.10 o -2 3 1 543.89 481.66 17.61 o -1 3 1 33.42 6.15 7.88 o 0 3 1 2224.21 2171.42 26.42 o 2 3 1 7716.91 7796.13 66.08 o 3 3 1 3474.46 3187.72 37.92 o 4 3 1 298.63 237.09 12.36 o 5 3 1 15.19 5.58 6.39 o 6 3 1 1830.55 1845.60 37.78 o 7 3 1 83.65 114.81 14.07 o 8 3 1 241.17 240.17 25.11 o 9 3 1 81.65 45.11 16.76 o 10 3 1 46.05 23.84 18.18 o -8 4 1 261.27 299.98 38.16 o -7 4 1 1.23 -3.22 17.26 o -6 4 1 25.82 0.94 15.22 o -5 4 1 1.46 10.66 21.13 o -4 4 1 324.59 325.36 28.46 o -3 4 1 65.47 93.83 19.56 o -2 4 1 0.90 9.08 7.44 o -1 4 1 1755.74 1867.58 34.73 o 0 4 1 470.63 468.72 14.41 o 1 4 1 3613.29 3971.11 38.11 o 2 4 1 3018.12 3462.15 32.39 o 3 4 1 6958.96 6987.80 65.79 o 4 4 1 2220.68 2160.09 35.38 o 5 4 1 1136.25 1072.12 27.18 o 6 4 1 1945.80 2002.43 41.81 o 7 4 1 685.91 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