#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:26:01 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181167 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/46/2224675.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_2224675_Fobs loop_ _publ_author_name 'Zhu, Hai-Bin' _publ_section_title ; catena-Poly[[di-\m-iodido-dicopper(I)(Cu---Cu)]bis(\m-4,4'-di-3-pyridyl-2,2'-disulfanediyldipyrimidine)] ; _journal_coeditor_code HY2260 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m41 _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 98.110 _cell_angle_beta 107.193 _cell_angle_gamma 96.449 _cell_length_a 8.5561 _cell_length_b 10.7702 _cell_length_c 11.9045 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file hy2260Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.55 _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 0 334.93 438.14 11.38 o 2 0 0 3329.65 4435.21 51.41 o 3 0 0 6640.02 7240.04 1353.12 o 4 0 0 2573.11 2707.88 124.01 o 5 0 0 12.28 15.63 4.98 o 6 0 0 933.68 905.98 71.22 o 7 0 0 209.17 186.55 27.03 o 8 0 0 116.09 130.06 26.01 o 9 0 0 109.01 92.67 25.40 o -9 1 0 0.45 -6.50 7.72 o -8 1 0 387.01 385.71 38.20 o -7 1 0 61.14 62.18 17.88 o -6 1 0 49.95 49.76 8.61 o -5 1 0 308.54 331.86 17.58 o -4 1 0 562.14 549.27 31.56 o -3 1 0 8707.14 9962.00 1799.08 o -2 1 0 1078.82 1408.87 209.11 o 0 1 0 2036.42 2357.40 20.48 o 2 1 0 12985.04 16696.32 122.95 o 3 1 0 10256.99 10753.06 78.96 o 4 1 0 21.21 14.93 4.96 o 5 1 0 710.62 720.32 25.50 o 6 1 0 102.07 94.57 10.19 o 7 1 0 55.25 49.21 11.26 o 8 1 0 214.44 168.06 28.86 o 9 1 0 27.51 13.62 13.01 o -9 2 0 64.71 37.80 18.29 o -8 2 0 287.62 256.46 31.09 o -7 2 0 11.69 17.07 11.18 o -6 2 0 199.00 189.20 22.76 o -5 2 0 69.81 77.19 7.92 o -4 2 0 409.55 444.00 21.66 o -3 2 0 2849.64 2938.10 181.30 o -2 2 0 560.41 565.15 22.56 o -1 2 0 4073.94 3960.84 862.76 o 0 2 0 28336.29 28230.39 2324.51 o 1 2 0 1597.63 1765.71 27.30 o 2 2 0 7434.70 7827.65 66.89 o 3 2 0 12909.07 13542.80 98.93 o 4 2 0 347.76 418.25 23.47 o 5 2 0 804.50 817.42 29.46 o 6 2 0 2417.41 2468.99 55.25 o 7 2 0 95.01 93.43 15.42 o 8 2 0 175.07 106.08 25.00 o 9 2 0 17.22 20.93 15.44 o -9 3 0 299.99 232.07 34.95 o -8 3 0 690.84 605.38 46.74 o -7 3 0 95.64 98.76 21.13 o -6 3 0 838.44 751.50 43.69 o -5 3 0 397.87 370.46 28.25 o -4 3 0 311.96 302.79 22.96 o -3 3 0 370.34 321.90 21.13 o -2 3 0 19.08 19.82 2.82 o -1 3 0 12655.03 12922.89 1268.00 o 0 3 0 9813.15 10122.49 582.10 o 1 3 0 756.77 880.44 22.42 o 2 3 0 4571.59 4660.42 65.33 o 3 3 0 8423.39 8925.55 88.08 o 4 3 0 62.61 72.64 10.83 o 5 3 0 3020.38 2904.79 59.35 o 6 3 0 53.66 52.92 11.85 o 7 3 0 39.63 40.64 16.87 o 8 3 0 553.94 503.11 70.62 o -9 4 0 89.65 155.26 30.89 o -8 4 0 295.27 293.85 33.33 o -7 4 0 146.06 131.28 23.78 o -6 4 0 237.01 231.46 25.81 o -5 4 0 995.39 886.64 44.30 o -4 4 0 1405.85 1195.53 46.74 o -3 4 0 253.59 236.75 19.71 o -2 4 0 1757.08 1789.90 190.26 o -1 4 0 4101.60 4226.33 316.46 o 0 4 0 7366.69 7878.66 421.77 o 1 4 0 1136.61 1116.86 68.36 o 2 4 0 15775.82 16446.23 119.63 o 3 4 0 1529.83 1507.01 43.69 o 4 4 0 555.67 523.89 25.72 o 5 4 0 1044.88 1035.74 67.26 o 6 4 0 862.50 841.32 53.24 o 7 4 0 57.85 62.79 21.13 o 8 4 0 54.62 48.77 20.93 o -9 5 0 471.34 408.67 43.29 o -8 5 0 281.81 292.02 34.75 o -7 5 0 115.73 92.87 21.74 o -6 5 0 1283.77 1213.61 57.92 o -5 5 0 12.68 12.80 9.14 o -4 5 0 146.60 152.00 13.92 o -3 5 0 452.88 480.29 55.83 o -2 5 0 20.35 22.28 5.83 o -1 5 0 3301.35 3448.20 240.83 o 0 5 0 0.75 31.57 19.85 o 1 5 0 5126.31 5121.00 169.91 o 2 5 0 3822.13 3959.20 63.80 o 3 5 0 2371.80 2466.77 54.38 o 4 5 0 1056.46 1071.60 38.72 o 5 5 0 2457.62 2372.00 73.77 o 6 5 0 174.03 202.81 31.50 o 7 5 0 85.68 56.70 21.54 o 8 5 0 136.97 110.96 29.87 o -9 6 0 194.41 263.16 37.09 o -8 6 0 863.02 915.45 135.75 o -7 6 0 434.42 510.64 48.06 o -6 6 0 411.79 425.65 84.34 o -5 6 0 1046.83 1048.17 165.42 o -4 6 0 310.79 357.22 84.94 o -3 6 0 1.30 2.87 3.08 o -2 6 0 414.24 483.85 30.51 o -1 6 0 1240.34 1188.73 54.58 o 0 6 0 78.47 101.59 7.89 o 1 6 0 1045.11 1064.04 46.17 o 2 6 0 3137.59 3135.13 70.52 o 3 6 0 31.08 29.27 9.27 o 4 6 0 1825.41 1717.15 52.02 o 5 6 0 1275.42 1287.58 68.08 o 6 6 0 150.80 153.84 29.87 o 7 6 0 100.49 80.47 24.79 o -8 7 0 8.94 13.47 11.22 o -7 7 0 62.63 78.58 16.56 o -6 7 0 1957.18 2261.29 456.53 o -5 7 0 120.49 139.47 32.21 o -4 7 0 504.10 536.94 101.10 o -3 7 0 157.35 165.51 22.35 o -2 7 0 270.35 309.90 22.56 o -1 7 0 115.86 113.07 9.08 o 0 7 0 278.10 280.86 43.08 o 1 7 0 4867.34 4771.11 444.13 o 2 7 0 393.06 361.93 33.53 o 3 7 0 38.07 45.11 16.87 o 4 7 0 1107.29 998.00 60.56 o 5 7 0 642.77 560.47 48.57 o 6 7 0 6.27 2.44 13.82 o 7 7 0 465.98 392.21 46.74 o -8 8 0 30.47 47.83 22.86 o -7 8 0 587.81 698.03 113.29 o -6 8 0 238.26 275.33 66.45 o -5 8 0 183.22 180.77 24.59 o -4 8 0 394.34 479.28 91.55 o -3 8 0 1010.31 1050.35 158.00 o -2 8 0 67.08 69.77 8.93 o -1 8 0 682.37 650.60 79.46 o 0 8 0 161.77 163.70 27.23 o 1 8 0 377.56 366.85 24.33 o 2 8 0 1127.93 1204.87 62.39 o 3 8 0 25.08 42.47 18.09 o 4 8 0 835.19 771.41 57.10 o 5 8 0 189.45 160.14 32.51 o 6 8 0 57.21 41.46 21.34 o -7 9 0 197.08 251.26 29.16 o -6 9 0 690.59 860.06 130.06 o -5 9 0 15.98 12.06 8.61 o -4 9 0 706.56 757.85 112.38 o -3 9 0 315.42 337.54 34.75 o -2 9 0 3.59 4.88 9.75 o -1 9 0 75.70 89.65 16.36 o 0 9 0 632.83 611.94 32.41 o 1 9 0 1012.04 931.77 40.02 o 2 9 0 82.48 115.02 26.01 o 3 9 0 298.52 300.15 39.63 o 4 9 0 878.75 863.88 64.42 o 5 9 0 2.78 -5.49 12.40 o -7 10 0 443.93 556.19 122.64 o -6 10 0 338.10 371.20 30.08 o -5 10 0 65.34 69.50 22.35 o -4 10 0 411.20 411.11 41.05 o -3 10 0 569.18 574.70 46.74 o -2 10 0 9.33 12.40 11.99 o -1 10 0 371.46 416.65 55.88 o 0 10 0 101.70 100.70 16.77 o 1 10 0 15.33 19.55 10.91 o 2 10 0 48.92 44.10 20.32 o 3 10 0 24.23 47.76 21.74 o 4 10 0 702.58 664.11 59.75 o -6 11 0 64.46 58.53 22.76 o -5 11 0 0.70 4.47 11.58 o -4 11 0 925.64 882.98 61.98 o -3 11 0 218.98 233.90 35.36 o -2 11 0 7.47 1.02 8.94 o -1 11 0 191.78 180.66 31.91 o 0 11 0 190.34 159.18 21.47 o 1 11 0 129.35 106.03 19.83 o 2 11 0 5.93 -8.33 13.82 o 3 11 0 99.61 111.16 31.50 o -3 12 0 97.93 88.81 25.40 o -2 12 0 153.65 140.22 31.50 o -1 12 0 438.64 408.06 45.72 o 0 12 0 1.20 -3.55 8.22 o 1 12 0 47.44 26.90 13.16 o -2 -12 1 7.47 13.21 20.12 o -1 -12 1 8.13 2.48 10.26 o 0 -12 1 2.40 2.25 10.67 o 1 -12 1 24.45 22.56 17.07 o 2 -12 1 72.12 85.76 26.01 o 3 -12 1 1.51 -3.86 11.38 o 4 -12 1 275.92 246.30 38.20 o -3 -11 1 394.55 417.81 48.16 o -2 -11 1 142.77 154.45 32.51 o -1 -11 1 211.23 193.98 23.71 o 0 -11 1 185.49 174.63 22.05 o 1 -11 1 170.93 201.59 32.92 o 2 -11 1 105.36 93.28 23.98 o 3 -11 1 1.00 8.74 12.60 o 4 -11 1 117.66 163.39 30.28 o 5 -11 1 188.05 168.67 32.31 o 6 -11 1 55.36 65.64 23.78 o -4 -10 1 619.17 625.10 57.10 o -3 -10 1 600.06 517.80 49.99 o -2 -10 1 37.65 23.57 17.88 o -1 -10 1 287.08 325.60 26.01 o 0 -10 1 366.44 392.31 27.22 o 1 -10 1 192.00 183.77 21.95 o 2 -10 1 880.81 837.86 54.67 o 3 -10 1 21.71 24.79 13.82 o 4 -10 1 89.68 97.54 23.98 o 5 -10 1 14.98 9.96 10.06 o 6 -10 1 31.08 52.18 14.73 o 7 -10 1 230.37 253.02 27.50 o -5 -9 1 593.25 574.09 54.67 o -4 -9 1 1004.16 915.09 64.42 o -3 -9 1 692.67 643.79 51.82 o -2 -9 1 65.10 35.16 17.48 o -1 -9 1 1563.67 1455.81 147.13 o 0 -9 1 989.04 986.76 110.14 o 1 -9 1 344.79 353.02 22.83 o 2 -9 1 33.78 72.35 19.10 o 3 -9 1 67.48 73.28 13.19 o 4 -9 1 298.03 329.71 54.36 o 5 -9 1 21.55 22.32 10.09 o 6 -9 1 166.72 192.96 32.01 o 7 -9 1 340.37 472.68 50.19 o -6 -8 1 170.36 156.88 33.94 o -5 -8 1 90.77 85.76 25.81 o -4 -8 1 1330.79 1376.19 73.97 o -3 -8 1 402.85 409.69 39.22 o -2 -8 1 651.89 625.10 45.93 o -1 -8 1 1985.77 1944.40 105.88 o 0 -8 1 608.79 605.46 53.45 o 1 -8 1 26.77 23.85 6.04 o 2 -8 1 1869.29 1830.83 95.18 o 3 -8 1 1.40 2.79 5.29 o 4 -8 1 45.94 45.12 10.99 o 5 -8 1 41.36 54.83 12.93 o 6 -8 1 205.48 214.54 32.72 o 7 -8 1 132.76 148.06 20.86 o 8 -8 1 165.92 174.16 36.58 o -7 -7 1 231.99 191.84 36.78 o -6 -7 1 460.06 386.11 42.88 o -5 -7 1 247.65 217.85 33.33 o -4 -7 1 3302.54 3394.54 107.71 o -3 -7 1 238.65 255.24 30.28 o -2 -7 1 1704.50 1801.93 69.91 o -1 -7 1 2751.99 2880.60 82.10 o 0 -7 1 1012.11 883.59 64.57 o 1 -7 1 1343.45 1272.01 87.58 o 2 -7 1 1593.35 1727.64 77.34 o 3 -7 1 131.54 127.63 21.34 o 4 -7 1 313.65 342.60 21.58 o 5 -7 1 9.09 11.48 7.66 o 6 -7 1 184.24 202.69 20.95 o 7 -7 1 380.15 436.65 85.86 o 8 -7 1 137.23 176.87 23.19 o -7 -6 1 33.79 33.53 19.10 o -6 -6 1 63.28 65.23 21.54 o -5 -6 1 1060.37 1003.49 59.54 o -4 -6 1 1439.60 1372.12 64.83 o -3 -6 1 172.94 189.20 25.61 o -2 -6 1 6514.25 6502.14 122.34 o -1 -6 1 10546.31 10642.86 486.40 o 0 -6 1 44.62 49.96 6.37 o 1 -6 1 1283.78 1285.04 55.92 o 2 -6 1 2250.71 2215.08 143.31 o 3 -6 1 16.56 12.18 3.95 o 4 -6 1 559.89 599.55 115.43 o 5 -6 1 168.61 166.80 42.98 o 6 -6 1 388.93 422.84 70.52 o 7 -6 1 1.53 0.20 7.25 o 8 -6 1 24.14 22.51 11.27 o -8 -5 1 5.03 22.15 17.07 o -7 -5 1 432.32 397.09 41.66 o -6 -5 1 18.62 10.16 12.19 o -5 -5 1 450.62 397.09 36.17 o -4 -5 1 3159.40 3216.52 92.26 o -3 -5 1 919.46 922.20 46.33 o -2 -5 1 4884.21 5205.61 101.61 o -1 -5 1 6324.55 6305.39 344.55 o 0 -5 1 839.95 824.04 60.83 o 1 -5 1 5999.58 6029.20 244.99 o 2 -5 1 13919.92 14851.04 1153.03 o 3 -5 1 85.93 92.22 11.79 o 4 -5 1 671.10 764.15 150.18 o 5 -5 1 317.19 342.33 39.02 o 6 -5 1 46.98 43.09 15.24 o 7 -5 1 32.94 34.00 11.09 o 8 -5 1 192.31 193.57 22.95 o 9 -5 1 70.13 89.01 28.45 o -8 -4 1 9.62 0.41 13.01 o -7 -4 1 66.60 72.95 21.54 o -6 -4 1 93.88 80.47 20.52 o -5 -4 1 1746.73 1689.55 67.47 o -4 -4 1 1.08 3.45 6.71 o -3 -4 1 191.23 194.07 20.73 o -2 -4 1 11293.73 12010.34 141.24 o -1 -4 1 4302.59 4289.05 229.84 o 0 -4 1 6053.03 5598.73 491.99 o 1 -4 1 11035.20 11098.30 650.61 o 2 -4 1 1624.91 1490.80 142.36 o 3 -4 1 91.95 103.48 9.95 o 4 -4 1 3601.86 4121.42 373.76 o 5 -4 1 717.28 657.20 37.60 o 6 -4 1 940.26 842.54 46.54 o 7 -4 1 181.72 147.74 24.59 o 8 -4 1 30.34 33.80 11.67 o 9 -4 1 134.87 160.84 22.71 o -9 -3 1 179.03 153.63 32.72 o -8 -3 1 58.26 50.09 13.31 o -7 -3 1 727.98 661.27 46.33 o -6 -3 1 12.94 12.80 10.97 o -5 -3 1 540.75 551.13 36.58 o -4 -3 1 3255.39 3545.53 83.52 o -3 -3 1 3796.31 3901.36 80.27 o -2 -3 1 6320.89 6644.80 94.90 o -1 -3 1 2283.23 2555.05 52.63 o 0 -3 1 3502.27 3284.20 233.74 o 1 -3 1 8858.75 8775.71 771.37 o 2 -3 1 9834.25 9084.70 956.13 o 3 -3 1 3371.57 3633.38 356.69 o 4 -3 1 4115.21 4934.94 957.46 o 5 -3 1 960.04 744.79 38.81 o 6 -3 1 294.30 255.04 26.22 o 7 -3 1 468.52 451.35 37.39 o 8 -3 1 30.13 14.83 12.40 o 9 -3 1 224.23 188.59 31.50 o -9 -2 1 6.61 8.33 13.41 o -8 -2 1 4.90 10.57 11.18 o -7 -2 1 39.66 45.02 11.47 o -6 -2 1 115.26 112.99 19.51 o -5 -2 1 1502.53 1595.46 56.29 o -4 -2 1 293.40 332.67 23.78 o -3 -2 1 864.04 953.29 36.17 o -2 -2 1 8127.11 8447.13 95.51 o -1 -2 1 14.86 19.10 5.49 o 0 -2 1 4494.52 4994.27 55.28 o 1 -2 1 29276.27 31194.69 1001.56 o 2 -2 1 2822.07 2989.35 272.69 o 3 -2 1 243.14 235.59 31.19 o 4 -2 1 4189.42 4464.35 750.79 o 5 -2 1 858.40 973.29 206.27 o 6 -2 1 139.62 121.73 19.51 o 7 -2 1 288.52 263.37 29.47 o 8 -2 1 49.40 43.08 16.26 o 9 -2 1 7.86 1.63 11.18 o -9 -1 1 122.53 104.45 26.42 o -8 -1 1 272.65 231.46 32.72 o -7 -1 1 1023.38 1037.83 109.84 o -6 -1 1 0.10 -1.12 4.34 o -5 -1 1 410.48 456.63 21.09 o -4 -1 1 22.90 10.77 5.69 o -3 -1 1 5892.15 6495.02 83.32 o -2 -1 1 14173.98 15748.52 116.04 o -1 -1 1 809.68 928.91 22.56 o 0 -1 1 11369.87 11828.46 84.54 o 1 -1 1 16327.11 12414.33 87.59 o 2 -1 1 24506.82 24854.14 3018.39 o 3 -1 1 9960.76 10867.05 1778.96 o 4 -1 1 5269.51 5815.60 1018.63 o 5 -1 1 22.50 20.87 10.06 o 6 -1 1 847.09 852.45 48.68 o 7 -1 1 273.33 282.88 29.87 o 8 -1 1 5.36 18.90 12.60 o 9 -1 1 283.49 220.69 33.53 o -9 0 1 0.61 3.66 10.97 o -8 0 1 293.98 254.43 31.50 o -7 0 1 530.11 482.84 39.22 o -6 0 1 345.60 350.43 31.70 o -5 0 1 2692.15 2784.50 285.83 o -4 0 1 441.35 484.42 32.72 o -3 0 1 2372.17 2444.63 155.56 o -2 0 1 359.23 379.71 33.33 o -1 0 1 4651.73 4965.21 46.94 o 0 0 1 13063.79 9712.56 75.39 o 2 0 1 18564.64 23246.22 142.25 o 3 0 1 5430.83 6575.50 82.71 o 4 0 1 7722.00 8113.56 1353.53 o 5 0 1 6.63 13.19 6.10 o 6 0 1 1098.80 1113.41 72.38 o 7 0 1 925.04 773.04 49.38 o 8 0 1 131.97 103.64 23.78 o 9 0 1 9.23 2.64 12.19 o -9 1 1 105.90 97.75 25.20 o -8 1 1 873.83 836.04 55.28 o -7 1 1 1061.80 969.75 54.46 o -6 1 1 0.85 4.91 4.24 o -5 1 1 587.64 622.09 65.33 o -4 1 1 809.02 826.71 80.78 o -3 1 1 793.97 851.58 46.84 o -2 1 1 2848.43 2997.83 249.55 o -1 1 1 12224.09 11378.13 97.34 o 0 1 1 3539.26 4340.92 46.94 o 1 1 1 728.61 1018.12 27.23 o 3 1 1 9621.27 11669.95 123.56 o 4 1 1 3429.16 4081.62 81.08 o 5 1 1 456.74 528.97 32.92 o 6 1 1 2235.50 2142.09 115.01 o 7 1 1 102.41 110.29 12.50 o 8 1 1 15.48 14.43 11.38 o 9 1 1 180.13 139.81 29.87 o -9 2 1 185.44 180.46 32.11 o -8 2 1 562.98 489.96 42.47 o -7 2 1 2093.76 1968.77 77.22 o -6 2 1 3.60 0.81 5.49 o -5 2 1 1343.68 1406.01 130.57 o -4 2 1 2775.47 2945.42 293.85 o -3 2 1 2154.94 1887.48 49.18 o -2 2 1 1816.29 2126.58 344.35 o -1 2 1 1831.01 1929.61 469.03 o 0 2 1 25072.07 25250.70 5594.47 o 1 2 1 3848.16 4755.28 68.28 o 3 2 1 5222.64 6169.67 98.56 o 4 2 1 436.55 502.15 31.91 o 5 2 1 226.19 215.53 20.83 o 6 2 1 1558.71 1511.67 45.18 o 7 2 1 385.65 356.17 36.87 o 8 2 1 364.04 277.39 36.78 o -9 3 1 11.01 8.33 11.79 o -8 3 1 774.22 802.30 54.46 o -7 3 1 185.73 174.77 26.22 o -6 3 1 196.15 212.36 24.39 o -5 3 1 3897.46 3381.53 84.94 o -4 3 1 27.90 19.31 8.54 o -3 3 1 361.61 326.77 22.15 o -2 3 1 3440.00 3988.48 925.76 o -1 3 1 442.57 462.34 106.99 o 0 3 1 4304.10 4655.42 827.91 o 1 3 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