#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/38/2233828.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_2233828_Fobs loop_ _publ_author_name 'Zouihri, Hafid' _publ_section_title ; Redetermination of catena-poly[[chlorido(thiourea-\kS)copper(I)]-\m-thiourea-\k^2^S:S] at 100K ; _journal_coeditor_code HB6598 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m260 _journal_page_last m261 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.326 _cell_angle_gamma 90.000 _cell_length_a 5.8043 _cell_length_b 8.1292 _cell_length_c 35.9657 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file hb6598Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zouh_ThArticle_CuCl2_173_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.83 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 9626.97 10000.67 116.61 o 2 0 0 7400.65 8154.48 119.67 o 3 0 0 5715.22 5799.39 100.94 o 4 0 0 1811.12 1982.17 61.52 o 5 0 0 989.88 1054.03 54.99 o 6 0 0 159.21 203.40 48.85 o 7 0 0 577.48 649.26 71.01 o 1 1 0 1.75 0.00 7.86 o 2 1 0 1561.77 1694.53 30.45 o 3 1 0 7889.22 7941.31 103.66 o 4 1 0 1330.45 1482.59 36.00 o 5 1 0 2752.34 2772.51 61.97 o 6 1 0 11651.48 11552.48 173.62 o 7 1 0 277.03 277.12 41.54 o 0 2 0 193.83 186.28 28.82 o 1 2 0 1652.74 1692.57 26.55 o 2 2 0 32788.00 33197.20 301.99 o 3 2 0 4393.79 4202.93 60.10 o 4 2 0 7451.62 7191.56 93.00 o 5 2 0 62.08 42.53 22.50 o 6 2 0 326.65 347.56 38.80 o 7 2 0 379.39 443.38 46.22 o 1 3 0 219.11 234.74 14.66 o 2 3 0 11764.67 11475.52 106.96 o 3 3 0 1556.70 1568.30 39.35 o 4 3 0 3220.51 3244.85 60.29 o 5 3 0 1535.98 1548.81 55.52 o 6 3 0 164.64 194.74 35.70 o 7 3 0 297.83 311.77 59.33 o 0 4 0 522.32 406.91 22.74 o 1 4 0 3704.39 3627.30 47.36 o 2 4 0 90.58 124.71 17.91 o 3 4 0 1195.49 1280.82 52.30 o 4 4 0 1816.83 1873.33 50.36 o 5 4 0 26.66 48.39 29.97 o 6 4 0 888.91 1033.15 60.70 o 7 4 0 2137.22 2168.88 102.53 o 1 5 0 10284.62 9786.53 137.90 o 2 5 0 8567.29 8394.84 84.62 o 3 5 0 834.16 920.98 37.41 o 4 5 0 38.14 131.37 28.43 o 5 5 0 201.07 211.09 46.78 o 6 5 0 9.95 0.00 49.59 o 0 6 0 3002.89 2956.55 62.39 o 1 6 0 1694.86 1671.13 43.25 o 2 6 0 1569.64 1703.03 47.70 o 3 6 0 824.26 929.29 37.82 o 4 6 0 452.83 704.50 61.27 o 5 6 0 2257.96 1945.77 99.67 o 6 6 0 275.78 142.07 60.80 o 1 7 0 7104.38 6945.58 116.96 o 2 7 0 884.87 1098.95 83.15 o 3 7 0 51.63 203.80 42.35 o 4 7 0 1989.35 2022.31 89.75 o 5 7 0 537.59 688.90 80.88 o 0 8 0 314.93 353.96 69.01 o 1 8 0 281.85 495.93 83.52 o 2 8 0 1893.22 1860.53 153.49 o 3 8 0 1347.35 1236.85 65.49 o 4 8 0 370.59 321.63 61.53 o 5 8 0 1301.17 1252.88 218.07 o 1 9 0 2819.49 2745.54 93.35 o 2 9 0 710.34 834.22 104.74 o 3 9 0 821.88 723.54 62.58 o 4 9 0 491.51 368.75 69.48 o 0 10 0 40.55 151.91 79.92 o 1 10 0 1781.95 1769.86 90.12 o 2 10 0 18.48 64.38 49.46 o -7 1 1 566.82 702.65 49.85 o -6 1 1 278.95 383.32 38.20 o -5 1 1 1617.80 1584.58 52.60 o -4 1 1 1058.20 1104.29 31.85 o -3 1 1 691.32 802.39 25.86 o -2 1 1 16.23 18.68 10.59 o -1 1 1 530.64 627.10 15.18 o 0 1 1 1924.18 1820.76 21.84 o 1 1 1 517.00 491.76 17.24 o 2 1 1 8.07 0.00 10.80 o 3 1 1 479.60 564.34 21.29 o 4 1 1 9316.86 9661.68 113.77 o 5 1 1 719.98 814.48 36.42 o 6 1 1 0.55 0.00 28.29 o 7 1 1 103.53 105.38 37.52 o -7 2 1 49.32 6.14 46.61 o -6 2 1 231.68 215.84 36.94 o -5 2 1 136.18 152.05 24.84 o -4 2 1 602.97 655.46 29.49 o -3 2 1 1776.46 1830.31 37.84 o -2 2 1 4171.74 4294.61 51.30 o -1 2 1 2181.66 2221.74 30.56 o 0 2 1 5460.99 5238.26 45.55 o 1 2 1 331.96 288.56 14.53 o 2 2 1 5155.74 5271.46 68.90 o 3 2 1 12505.66 12438.99 132.23 o 4 2 1 1566.03 1496.98 41.22 o 5 2 1 5.50 0.00 19.98 o 6 2 1 126.52 152.44 34.63 o 7 2 1 937.43 1032.64 66.65 o -7 3 1 160.17 121.19 38.63 o -6 3 1 813.06 877.33 45.27 o -5 3 1 97.68 122.78 28.65 o -4 3 1 982.74 1052.33 37.92 o -3 3 1 21636.27 21742.31 213.51 o -2 3 1 1282.06 1158.72 26.63 o -1 3 1 143.84 129.38 12.46 o 0 3 1 21691.92 20534.70 135.78 o 1 3 1 108.78 99.23 13.14 o 2 3 1 19088.79 18742.93 161.30 o 3 3 1 4190.49 4194.13 63.88 o 4 3 1 72.36 66.26 21.52 o 5 3 1 102.22 121.25 24.21 o 6 3 1 6246.75 6010.29 117.07 o 7 3 1 23.83 9.13 50.12 o -7 4 1 1788.07 1665.74 91.70 o -6 4 1 2053.58 2057.95 82.97 o -5 4 1 2107.99 2087.98 65.69 o -4 4 1 2057.84 2142.56 52.92 o -3 4 1 50.23 79.73 20.00 o -2 4 1 2862.85 2764.72 39.22 o -1 4 1 137.90 195.77 16.20 o 0 4 1 7763.77 7486.56 60.37 o 1 4 1 5084.12 4786.78 52.74 o 2 4 1 6694.42 6568.48 75.38 o 3 4 1 2488.57 2609.48 50.30 o 4 4 1 155.65 179.25 37.88 o 5 4 1 7171.49 6788.66 120.69 o 6 4 1 584.28 578.06 46.72 o 7 4 1 4.85 32.22 53.14 o -6 5 1 6.34 0.00 40.07 o -5 5 1 3686.65 3734.72 90.68 o -4 5 1 39.50 66.14 37.19 o -3 5 1 1651.69 1634.60 44.89 o -2 5 1 618.36 737.47 30.66 o -1 5 1 28061.55 26403.14 248.09 o 0 5 1 51.51 88.61 14.27 o 1 5 1 948.36 1047.27 36.56 o 2 5 1 966.75 1121.56 33.24 o 3 5 1 1040.09 1108.49 43.02 o 4 5 1 5897.59 5620.86 90.82 o 5 5 1 165.92 112.71 37.02 o 6 5 1 21.66 20.05 51.80 o -6 6 1 289.73 252.79 63.83 o -5 6 1 137.94 174.58 46.61 o -4 6 1 4224.42 4432.09 84.30 o -3 6 1 380.59 469.21 31.13 o -2 6 1 3291.33 3249.75 64.30 o -1 6 1 67.60 184.63 30.25 o 0 6 1 2646.14 2605.14 40.23 o 1 6 1 830.27 948.65 35.19 o 2 6 1 2623.95 2821.40 71.61 o 3 6 1 206.44 264.30 28.26 o 4 6 1 2686.69 2647.80 73.21 o 5 6 1 359.17 423.06 65.75 o 6 6 1 506.43 415.33 72.66 o -5 7 1 1333.44 1376.03 98.14 o -4 7 1 1125.93 1326.94 79.32 o -3 7 1 5188.77 4711.23 103.67 o -2 7 1 1277.32 1284.43 60.89 o -1 7 1 1412.26 1698.73 78.20 o 0 7 1 201.42 269.08 34.20 o 1 7 1 351.78 552.70 76.09 o 2 7 1 16.05 202.59 76.70 o 3 7 1 696.89 754.64 51.79 o 4 7 1 125.18 142.21 45.48 o 5 7 1 1134.14 1129.71 163.87 o -5 8 1 195.84 145.83 69.81 o -4 8 1 150.06 203.39 77.98 o -3 8 1 16.09 77.54 41.55 o -2 8 1 575.96 739.78 60.91 o -1 8 1 113.03 389.53 97.59 o 0 8 1 0.68 148.17 43.80 o 1 8 1 2600.10 2960.92 200.58 o 2 8 1 117.10 199.23 54.52 o 3 8 1 150.16 341.42 51.92 o 4 8 1 413.62 398.93 64.31 o 5 8 1 308.50 331.05 87.07 o -4 9 1 47.58 42.33 71.56 o -3 9 1 156.30 282.29 58.54 o -2 9 1 166.88 149.17 66.26 o -1 9 1 649.95 949.97 70.43 o 0 9 1 1.97 0.00 44.37 o 1 9 1 6.32 313.76 61.50 o 2 9 1 923.59 1048.35 105.52 o 3 9 1 221.88 335.70 53.78 o 4 9 1 75.42 312.02 69.08 o -2 10 1 643.18 621.94 69.09 o -1 10 1 11.49 323.47 59.64 o 0 10 1 9.89 16.72 51.96 o 1 10 1 47.75 45.55 52.86 o 2 10 1 85.57 117.11 51.82 o -7 0 2 180.02 214.17 54.69 o -6 0 2 36254.43 37006.77 619.30 o -5 0 2 12940.01 13220.74 253.16 o -4 0 2 8098.21 8236.28 165.16 o -3 0 2 3462.26 3694.25 105.48 o -2 0 2 334.58 440.21 22.40 o -1 0 2 27.35 30.06 8.62 o 1 0 2 525.25 616.92 26.86 o 2 0 2 11776.33 12456.55 209.97 o 3 0 2 12302.91 12290.62 264.08 o 4 0 2 2589.35 2670.45 72.41 o 5 0 2 110.67 95.85 32.08 o 6 0 2 14371.55 13842.89 284.05 o 7 0 2 1811.06 1978.18 105.20 o -7 1 2 7.25 0.00 31.29 o -6 1 2 69.91 128.24 31.49 o -5 1 2 4835.03 4745.34 88.18 o -4 1 2 473.90 577.01 24.50 o -3 1 2 14993.21 15040.27 162.93 o -2 1 2 385.47 541.24 18.20 o -1 1 2 1796.77 1677.60 21.71 o 0 1 2 53367.38 51826.74 643.21 o 1 1 2 33213.55 34423.96 304.67 o 2 1 2 3077.90 3115.88 43.83 o 3 1 2 9304.53 9040.34 93.61 o 4 1 2 2736.74 2690.30 51.80 o 5 1 2 2014.88 1975.41 50.85 o 6 1 2 20.30 0.00 27.91 o 7 1 2 406.98 469.26 55.15 o -7 2 2 125.72 142.37 36.95 o -6 2 2 337.31 350.82 37.67 o -5 2 2 856.34 962.03 39.63 o -4 2 2 3684.99 3726.11 60.52 o -3 2 2 2901.39 2803.43 46.13 o -2 2 2 15991.52 16598.13 134.74 o -1 2 2 2459.64 2619.67 31.77 o 0 2 2 143.24 103.48 10.98 o 1 2 2 17017.73 17513.18 154.04 o 2 2 2 7821.30 8185.15 90.08 o 3 2 2 1363.90 1242.35 33.79 o 4 2 2 6575.35 6642.55 82.89 o 5 2 2 31.95 37.76 21.62 o 6 2 2 576.78 628.46 49.99 o 7 2 2 745.97 840.30 88.13 o -7 3 2 476.25 456.40 46.11 o -6 3 2 532.73 522.76 38.50 o -5 3 2 19.24 51.70 26.56 o -4 3 2 881.99 1002.48 34.53 o -3 3 2 3493.76 3555.17 56.12 o -2 3 2 7405.96 7370.58 76.33 o -1 3 2 38.61 46.29 11.21 o 0 3 2 2953.90 2819.59 33.85 o 1 3 2 7626.98 7493.71 66.79 o 2 3 2 1636.12 1791.75 38.35 o 3 3 2 1825.81 1824.19 42.61 o 4 3 2 1311.80 1303.79 42.00 o 5 3 2 26.63 41.64 21.31 o 6 3 2 781.77 782.23 50.45 o 7 3 2 363.80 434.51 65.28 o -7 4 2 3.30 22.25 40.12 o -6 4 2 36.85 68.95 30.65 o -5 4 2 1284.98 1264.95 54.00 o -4 4 2 87.41 172.98 28.46 o -3 4 2 15.43 16.98 17.33 o -2 4 2 5494.93 5339.57 58.03 o -1 4 2 1261.01 1227.13 31.27 o 0 4 2 131.80 172.06 13.27 o 1 4 2 17661.87 16557.26 132.59 o 2 4 2 10405.27 10033.03 96.31 o 3 4 2 9031.93 8901.05 103.99 o 4 4 2 4.66 0.00 21.98 o 5 4 2 1543.83 1592.07 55.82 o 6 4 2 40.58 85.37 35.19 o 7 4 2 590.06 472.66 72.66 o -6 5 2 280.03 316.82 53.77 o -5 5 2 4551.95 4428.54 98.28 o -4 5 2 3922.42 3884.28 73.26 o -3 5 2 2170.71 2211.27 46.15 o -2 5 2 2486.80 2542.52 46.45 o -1 5 2 596.80 677.11 30.26 o 0 5 2 265.33 322.02 17.44 o 1 5 2 845.82 925.85 28.11 o 2 5 2 1683.73 1655.54 38.47 o 3 5 2 36.96 54.22 25.13 o 4 5 2 1693.91 1747.58 67.59 o 5 5 2 324.38 365.02 44.18 o 6 5 2 461.58 443.91 68.47 o -6 6 2 555.62 571.55 72.11 o -5 6 2 577.83 567.84 57.09 o -4 6 2 4723.01 4721.68 93.23 o -3 6 2 294.10 337.67 28.84 o -2 6 2 609.54 815.49 42.79 o -1 6 2 8866.32 8404.69 99.32 o 0 6 2 1288.17 1306.65 32.32 o 1 6 2 1711.42 1734.70 42.49 o 2 6 2 6181.97 5996.77 86.36 o 3 6 2 27.58 50.42 25.63 o 4 6 2 76.21 165.58 35.81 o 5 6 2 2295.04 2110.93 104.64 o 6 6 2 582.92 649.03 115.84 o -5 7 2 616.02 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10.91 51.17 o 2 10 2 935.22 837.39 67.42 o -7 1 3 127.54 102.25 34.26 o -6 1 3 642.87 744.06 44.32 o -5 1 3 589.42 695.73 37.32 o -4 1 3 32.11 15.18 15.94 o -3 1 3 1570.49 1507.45 31.69 o -2 1 3 8757.42 9203.11 91.96 o -1 1 3 14408.00 14526.63 118.58 o 0 1 3 52.63 26.81 6.04 o 1 1 3 7060.82 6903.78 88.21 o 2 1 3 171.30 188.74 15.00 o 3 1 3 514.23 524.35 21.45 o 4 1 3 2293.53 2280.93 48.64 o 5 1 3 2053.74 2056.07 62.28 o 6 1 3 767.72 862.27 50.72 o 7 1 3 334.81 331.78 60.55 o -7 2 3 213.60 235.16 37.68 o -6 2 3 685.45 713.89 49.04 o -5 2 3 528.77 586.50 33.31 o -4 2 3 1092.41 1190.70 42.66 o -3 2 3 10415.47 10444.08 137.29 o -2 2 3 4617.61 4795.90 52.03 o -1 2 3 198.37 187.27 11.77 o 0 2 3 11098.83 10677.00 77.11 o 1 2 3 22369.07 22765.17 172.63 o 2 2 3 10957.83 11005.44 114.95 o 3 2 3 4842.09 4707.81 66.30 o 4 2 3 900.17 1019.99 33.57 o 5 2 3 1819.60 1805.99 50.21 o 6 2 3 376.10 437.48 49.69 o 7 2 3 107.97 122.11 53.66 o -7 3 3 589.33 583.54 47.22 o -6 3 3 95.12 108.31 29.28 o -5 3 3 292.24 266.90 31.76 o -4 3 3 6124.25 6107.92 86.81 o -3 3 3 13392.39 13703.34 135.60 o -2 3 3 546.71 741.22 22.57 o -1 3 3 12200.23 11756.11 95.08 o 0 3 3 33257.66 32714.58 225.67 o 1 3 3 239.25 278.26 14.82 o 2 3 3 2173.56 1979.79 40.55 o 3 3 3 2926.59 2748.58 51.69 o 4 3 3 5209.01 5160.53 79.77 o 5 3 3 1.64 21.26 21.29 o 6 3 3 5.80 0.00 30.86 o 7 3 3 817.76 744.10 76.80 o -7 4 3 10.23 2.69 37.95 o -6 4 3 1073.58 1189.16 57.22 o -5 4 3 788.28 919.17 48.25 o -4 4 3 4669.91 4647.47 75.70 o -3 4 3 1362.99 1492.94 36.57 o -2 4 3 157.10 177.96 16.02 o -1 4 3 22170.69 20950.33 162.56 o 0 4 3 11310.63 10620.51 81.44 o 1 4 3 1034.74 1196.22 26.20 o 2 4 3 1930.54 1943.48 34.62 o 3 4 3 1740.34 1782.19 43.54 o 4 4 3 1079.58 1162.72 43.47 o 5 4 3 2986.87 2825.91 65.97 o 6 4 3 1109.92 1177.79 83.65 o 7 4 3 335.29 292.95 65.81 o -6 5 3 1193.99 1284.43 62.95 o -5 5 3 388.63 498.33 48.74 o -4 5 3 35.06 86.86 27.73 o -3 5 3 2059.09 2263.77 46.36 o -2 5 3 7148.35 6977.13 74.62 o -1 5 3 222.68 213.60 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