#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/75/2227517.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227517_Fobs loop_ _publ_author_name 'Arman, Hadi D.' 'Miller, Tyler' 'Tiekink, Edward R. T.' _publ_section_title ; Poly[(\m~2~-2,2'-bipyridine-\k^2^N:N')bis(\m~3~-2,2,2-trifluoroacetato-\k^3^O:O:O')disilver(I)] ; _journal_coeditor_code HB5622 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1209 _journal_page_last m1210 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.029 _cell_angle_gamma 90.000 _cell_length_a 24.5970 _cell_length_b 6.8474 _cell_length_c 21.2530 _exptl_crystal_F_000 2288.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hb5622Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd0063b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 667.54 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 116177.24 121097.90 1487.59 o 6 0 0 262121.80 239105.89 31544.15 o 8 0 0 11146.66 10007.49 249.96 o 10 0 0 304538.44 312389.59 41213.09 o 12 0 0 21787.76 21260.94 524.98 o 14 0 0 821.69 1047.70 168.66 o 16 0 0 254.77 468.39 87.37 o 18 0 0 861.56 1068.97 196.01 o 20 0 0 1278.48 1480.76 240.08 o 22 0 0 12698.76 12263.54 531.45 o 24 0 0 18022.29 18616.58 898.40 o 26 0 0 29715.88 28475.12 1397.18 o 28 0 0 4282.99 4269.04 507.13 o 1 1 0 2055.78 2253.05 80.07 o 3 1 0 61.03 150.21 23.41 o 5 1 0 2221.07 2605.84 201.34 o 7 1 0 4444.87 4422.23 186.41 o 9 1 0 115.70 179.55 26.92 o 11 1 0 22955.64 24655.44 421.41 o 13 1 0 361.85 346.80 151.00 o 15 1 0 1642.79 2416.82 235.93 o 17 1 0 238.47 202.42 100.10 o 19 1 0 3008.26 3463.30 305.48 o 21 1 0 1.15 18.79 29.02 o 23 1 0 370.97 255.44 41.10 o 25 1 0 204.81 303.02 85.47 o 27 1 0 2379.42 2692.38 253.05 o 0 2 0 39930.13 36940.46 274.54 o 4 2 0 299110.00 290733.25 38355.34 o 6 2 0 113263.73 107216.78 4420.04 o 8 2 0 216667.69 227003.98 29949.05 o 10 2 0 110552.63 112710.28 1882.67 o 12 2 0 20802.27 20655.94 377.96 o 14 2 0 4184.85 4302.90 248.92 o 16 2 0 1087.69 1061.14 134.23 o 18 2 0 1997.11 2330.58 225.97 o 20 2 0 2396.63 2374.77 226.99 o 22 2 0 13305.33 13122.98 422.25 o 24 2 0 18088.61 18476.82 936.96 o 26 2 0 9637.79 9369.62 518.10 o 1 3 0 235.13 313.61 26.80 o 3 3 0 491.99 578.02 37.16 o 5 3 0 7622.52 6851.64 274.41 o 7 3 0 4445.05 4082.51 191.23 o 9 3 0 5057.46 5155.79 331.70 o 11 3 0 20433.40 21318.38 403.35 o 13 3 0 2372.93 2810.46 194.90 o 15 3 0 1903.34 2257.59 213.59 o 17 3 0 747.33 969.51 110.38 o 19 3 0 595.61 802.07 93.86 o 21 3 0 184.85 145.52 33.23 o 23 3 0 48.65 89.52 36.96 o 25 3 0 993.71 1101.53 133.53 o 27 3 0 1796.95 1748.84 170.95 o 0 4 0 256795.22 288299.69 31278.82 o 2 4 0 99397.91 99209.99 1215.44 o 4 4 0 140686.59 141618.38 1179.02 o 8 4 0 35666.08 33554.25 1004.21 o 10 4 0 56301.34 56390.30 610.82 o 12 4 0 4099.58 4351.55 345.25 o 14 4 0 2427.95 2680.18 212.44 o 16 4 0 206.57 218.80 56.31 o 18 4 0 3158.37 3633.47 297.20 o 20 4 0 53.81 154.88 73.32 o 22 4 0 2658.79 3113.52 321.77 o 24 4 0 5650.02 5791.95 506.98 o 1 5 0 59.24 93.42 39.59 o 3 5 0 2831.19 2903.30 144.05 o 5 5 0 1576.72 1714.70 132.38 o 7 5 0 2553.48 2979.58 166.56 o 9 5 0 3466.70 3517.53 291.85 o 11 5 0 1293.82 1106.87 138.62 o 13 5 0 4460.03 3943.89 457.75 o 15 5 0 169.13 152.72 28.57 o 17 5 0 1367.09 1346.93 132.48 o 19 5 0 40.97 23.87 30.77 o 21 5 0 961.09 924.62 138.08 o 23 5 0 277.87 311.16 98.01 o 0 6 0 91804.91 96264.03 1679.08 o 2 6 0 18908.11 19483.21 554.58 o 4 6 0 19724.51 19539.16 478.13 o 6 6 0 23686.95 23985.71 474.06 o 8 6 0 4002.76 4251.43 268.62 o 10 6 0 15300.48 13935.06 400.97 o 12 6 0 5061.58 4748.48 343.48 o 14 6 0 1930.47 1898.20 266.86 o 16 6 0 335.06 372.32 82.46 o 18 6 0 907.95 706.89 85.30 o 20 6 0 1667.05 1661.83 313.21 o 1 7 0 229.44 304.35 36.90 o 3 7 0 583.46 515.89 48.55 o 5 7 0 978.51 1001.00 70.46 o 7 7 0 2141.16 2190.36 125.35 o 9 7 0 3076.61 3081.63 245.29 o 11 7 0 3298.87 3311.45 267.37 o 13 7 0 2851.40 2446.59 205.71 o 15 7 0 3245.20 3190.70 192.14 o 17 7 0 523.72 469.33 89.40 o 0 8 0 5188.34 5567.97 347.43 o 2 8 0 7183.11 7344.92 320.20 o 4 8 0 9152.07 8921.81 410.23 o 6 8 0 2536.14 2610.79 168.86 o 8 8 0 2418.69 2326.16 238.39 o 10 8 0 3126.36 3110.77 275.23 o 12 8 0 107.79 102.44 51.69 o -29 1 1 2170.19 2333.76 208.36 o -27 1 1 2853.61 3489.88 294.36 o -25 1 1 4962.87 5234.13 396.16 o -23 1 1 5027.42 5867.07 409.05 o -21 1 1 2662.84 3077.70 341.70 o -19 1 1 5836.87 5757.34 465.53 o -17 1 1 879.00 1432.00 272.94 o -15 1 1 341.09 507.14 88.51 o -13 1 1 104.79 216.92 104.66 o -11 1 1 4184.42 4109.93 184.46 o -9 1 1 6388.24 6365.50 271.95 o -7 1 1 1975.98 1994.75 134.44 o -5 1 1 6731.35 6459.25 217.70 o -3 1 1 2231.99 2241.86 81.47 o -1 1 1 181.40 518.35 16.88 o 1 1 1 1.74 167.88 12.11 o 3 1 1 30867.15 31873.43 227.99 o 5 1 1 11412.26 11485.01 199.01 o 7 1 1 80411.06 82851.15 735.31 o 9 1 1 135993.97 141006.98 1241.90 o 11 1 1 72221.32 67423.87 1175.14 o 13 1 1 126582.70 120852.14 4653.29 o 15 1 1 70871.14 71625.27 2528.07 o 17 1 1 96061.15 100589.41 1702.52 o 19 1 1 69267.02 70611.78 1588.64 o 21 1 1 35768.39 38217.48 680.55 o 23 1 1 51059.53 48455.54 2316.48 o 25 1 1 20084.53 20728.07 727.67 o 27 1 1 11625.98 12431.37 605.43 o -28 2 1 192.75 176.76 150.43 o -26 2 1 565.50 482.84 69.11 o -24 2 1 490.33 565.01 75.70 o -22 2 1 8634.81 8761.62 373.03 o -20 2 1 25397.19 24527.17 838.00 o -18 2 1 5096.60 5356.29 364.74 o -16 2 1 11293.97 10427.87 564.88 o -14 2 1 3278.80 3127.61 198.34 o -12 2 1 10338.20 10248.55 301.99 o -10 2 1 6665.34 6605.96 289.85 o -8 2 1 136.64 226.13 32.64 o -6 2 1 7232.54 8028.17 637.75 o -4 2 1 21549.58 22716.58 789.73 o -2 2 1 103955.98 106901.09 1595.79 o 0 2 1 416.63 477.41 24.80 o 2 2 1 64165.01 63620.48 400.46 o 4 2 1 24885.73 24258.14 572.59 o 6 2 1 5178.24 5021.87 221.00 o 8 2 1 475.20 682.87 48.75 o 10 2 1 12308.72 12164.83 219.31 o 12 2 1 9410.17 8839.85 483.59 o 14 2 1 8094.73 7759.19 728.03 o 16 2 1 2970.20 3633.57 340.37 o 18 2 1 77.93 60.31 25.25 o 20 2 1 959.21 1003.89 115.71 o 22 2 1 230.55 341.30 95.34 o 24 2 1 596.85 608.72 120.61 o 26 2 1 151.56 143.03 46.20 o -27 3 1 16.19 80.28 42.93 o -25 3 1 3316.98 3308.97 357.70 o -23 3 1 2057.51 2279.00 238.31 o -21 3 1 496.87 590.56 77.41 o -19 3 1 4535.41 5021.18 344.36 o -17 3 1 606.97 684.05 81.92 o -15 3 1 1051.78 1246.34 155.98 o -13 3 1 20.40 74.70 33.05 o -11 3 1 49.37 100.15 51.66 o -9 3 1 74.10 113.70 22.22 o -7 3 1 1057.74 1020.23 110.61 o -5 3 1 3876.34 3843.20 238.61 o -3 3 1 557.67 582.27 32.95 o -1 3 1 5202.49 5092.38 156.83 o 1 3 1 7174.66 7366.73 269.16 o 3 3 1 26687.00 26294.51 317.09 o 5 3 1 24550.70 23925.17 328.49 o 7 3 1 13338.06 12748.15 457.18 o 9 3 1 55089.36 54077.22 1773.83 o 11 3 1 17489.99 15865.93 709.67 o 13 3 1 112440.07 111965.03 2132.25 o 15 3 1 79200.20 77336.26 1315.49 o 17 3 1 37541.70 38393.50 1502.79 o 19 3 1 67214.49 67963.93 1139.93 o 21 3 1 25519.95 24789.81 632.23 o 23 3 1 16249.42 16482.52 583.42 o 25 3 1 8661.98 8696.53 525.36 o -26 4 1 1971.04 1700.62 133.93 o -24 4 1 13291.99 14177.12 691.52 o -22 4 1 11128.83 11403.10 475.58 o -20 4 1 3746.24 4415.39 336.72 o -18 4 1 16205.23 15360.14 476.82 o -16 4 1 14786.12 14332.07 718.43 o -14 4 1 52997.17 52825.67 953.11 o -12 4 1 51604.00 52294.30 1556.92 o -10 4 1 14416.52 11328.97 1323.11 o -8 4 1 10154.69 8814.55 599.20 o -6 4 1 1814.14 1942.92 144.06 o -4 4 1 2326.23 2132.20 123.50 o -2 4 1 3744.22 4273.80 165.81 o 0 4 1 7176.72 7703.18 267.24 o 2 4 1 4349.34 4103.87 142.07 o 4 4 1 3295.80 3103.23 131.87 o 6 4 1 4775.27 4561.65 253.76 o 8 4 1 22056.61 20775.62 395.85 o 10 4 1 15427.06 14401.30 991.10 o 12 4 1 25436.25 25723.18 463.06 o 14 4 1 7406.72 6921.81 500.30 o 16 4 1 628.67 572.59 68.74 o 18 4 1 7454.08 7306.87 403.05 o 20 4 1 7107.32 7673.56 562.34 o 22 4 1 3313.63 3338.43 421.95 o 24 4 1 13.41 35.59 33.24 o -23 5 1 1052.78 970.27 124.00 o -21 5 1 1370.36 1328.18 133.06 o -19 5 1 1636.27 1685.23 172.04 o -17 5 1 10.67 91.32 37.75 o -15 5 1 439.95 625.39 75.46 o -13 5 1 12.50 73.11 22.60 o -11 5 1 505.50 476.28 59.45 o -9 5 1 451.38 669.99 61.19 o -7 5 1 30.23 123.07 34.38 o -5 5 1 24.51 65.29 19.52 o -3 5 1 1412.97 1485.82 116.64 o -1 5 1 293.13 337.58 33.76 o 1 5 1 8562.59 8731.83 231.30 o 3 5 1 16144.77 16292.21 271.73 o 5 5 1 7524.62 6881.10 157.19 o 7 5 1 19706.01 19722.78 327.92 o 9 5 1 26140.52 25924.67 988.82 o 11 5 1 24034.47 23844.65 616.72 o 13 5 1 31371.11 30932.37 449.81 o 15 5 1 10526.73 11302.70 370.11 o 17 5 1 38471.50 39604.29 1339.17 o 19 5 1 26502.47 25972.03 1486.45 o 21 5 1 7862.76 8279.40 456.88 o 23 5 1 17678.31 16604.70 710.44 o -20 6 1 21217.64 21353.24 909.79 o -18 6 1 12980.80 13071.13 728.96 o -16 6 1 31263.52 29727.87 1704.13 o -14 6 1 19281.36 19668.73 872.96 o -12 6 1 24115.05 25287.01 1461.92 o -10 6 1 29878.33 28466.13 661.11 o -8 6 1 12110.12 12513.39 269.56 o -6 6 1 9896.32 9598.48 259.67 o -4 6 1 2689.04 2777.34 190.38 o -2 6 1 1977.33 2120.48 150.27 o 0 6 1 78.93 309.58 53.13 o 2 6 1 2109.46 2153.94 156.59 o 4 6 1 11638.86 11560.84 301.83 o 6 6 1 8593.48 8132.09 349.65 o 8 6 1 6319.10 6273.46 309.49 o 10 6 1 20448.13 21062.63 517.33 o 12 6 1 11728.22 12159.64 341.85 o 14 6 1 16133.63 15760.54 492.85 o 16 6 1 14375.06 14385.21 1061.51 o 18 6 1 1004.87 948.63 115.31 o 20 6 1 191.29 148.37 42.50 o -17 7 1 916.75 876.47 82.04 o -15 7 1 48.91 64.94 28.98 o -13 7 1 550.99 658.49 69.58 o -11 7 1 417.55 394.69 60.61 o -9 7 1 86.33 158.68 35.69 o -7 7 1 800.05 795.16 59.31 o -5 7 1 2.89 61.67 14.10 o -3 7 1 2456.70 2564.37 182.43 o -1 7 1 3293.50 3175.01 186.04 o 1 7 1 8.12 63.65 35.85 o 3 7 1 2840.30 3205.72 178.68 o 5 7 1 1158.05 1159.99 71.21 o 7 7 1 4015.97 3831.25 215.99 o 9 7 1 13462.49 12667.33 426.63 o 11 7 1 5136.31 4938.40 292.58 o 13 7 1 9452.14 9869.41 453.04 o 15 7 1 6777.05 6306.95 333.72 o 17 7 1 1132.12 1376.35 137.35 o -12 8 1 14301.15 14897.60 1241.70 o -10 8 1 6499.03 6760.90 564.42 o -8 8 1 6658.39 6970.10 241.31 o -6 8 1 5477.30 5373.25 213.12 o -4 8 1 2295.13 2351.06 169.48 o -2 8 1 698.63 718.20 57.95 o 0 8 1 2228.48 2361.67 168.24 o 2 8 1 5399.33 5272.70 239.58 o 4 8 1 4558.31 4513.13 202.70 o 6 8 1 9456.58 9273.53 386.44 o 8 8 1 8003.60 8347.76 868.42 o 10 8 1 5839.39 5573.02 330.33 o 12 8 1 10266.13 9758.04 559.61 o -28 0 2 32403.73 33483.82 1916.47 o -26 0 2 36958.10 39818.58 1879.25 o -24 0 2 43083.74 41320.98 1451.51 o -22 0 2 42669.71 39129.17 960.71 o -20 0 2 2176.96 2833.88 399.25 o -18 0 2 56.16 403.81 63.82 o -16 0 2 20696.72 22517.88 589.19 o -14 0 2 218.04 355.18 60.78 o -12 0 2 92185.86 94596.30 1202.31 o -10 0 2 176124.70 179288.70 23654.44 o -8 0 2 7935.99 6966.16 400.01 o -6 0 2 302537.06 274853.13 36259.54 o -4 0 2 50426.85 48643.75 1095.75 o 2 0 2 21600.90 21019.38 347.31 o 4 0 2 133248.53 151832.16 1868.61 o 6 0 2 1980.54 1911.16 172.09 o 8 0 2 95694.11 91733.97 1156.34 o 10 0 2 42681.04 43568.73 584.25 o 12 0 2 293.67 549.68 94.21 o 14 0 2 172.49 134.10 35.32 o 16 0 2 9627.34 9304.68 475.60 o 18 0 2 2477.97 3543.11 488.90 o 20 0 2 6.84 80.91 28.49 o 22 0 2 32.79 123.46 39.13 o 24 0 2 819.27 760.13 140.93 o 26 0 2 442.59 501.82 102.19 o -29 1 2 100.42 166.72 53.64 o -27 1 2 116.62 72.60 67.24 o -25 1 2 186.36 151.91 77.11 o -23 1 2 0.32 47.89 147.39 o -21 1 2 31.59 80.45 30.47 o -19 1 2 14.66 133.86 85.09 o -17 1 2 285.14 347.82 71.61 o -15 1 2 1250.12 1536.08 153.88 o -13 1 2 4892.21 5052.71 215.42 o -11 1 2 25707.76 27405.09 379.67 o -9 1 2 10082.53 10387.31 427.36 o -7 1 2 553.82 695.40 124.03 o -5 1 2 1373.59 1586.52 78.26 o -3 1 2 46657.18 45162.23 436.73 o -1 1 2 606.22 684.40 21.97 o 1 1 2 21326.50 21450.45 189.64 o 3 1 2 27389.57 27839.96 456.58 o 5 1 2 120.11 115.86 21.59 o 7 1 2 52101.37 52469.83 1684.37 o 9 1 2 6822.66 7417.78 306.23 o 11 1 2 352.19 374.09 57.36 o 13 1 2 4283.76 4038.24 214.73 o 15 1 2 369.66 345.62 136.56 o 17 1 2 421.17 467.07 91.36 o 19 1 2 434.47 486.04 60.37 o 21 1 2 46.36 81.64 36.19 o 23 1 2 1.36 67.91 34.18 o 25 1 2 621.08 584.47 82.14 o 27 1 2 2218.26 2340.09 173.85 o -28 2 2 34832.14 36192.00 1393.92 o -26 2 2 25714.01 25323.38 967.08 o -24 2 2 27504.65 28597.20 965.28 o -22 2 2 2603.15 3322.59 274.96 o -20 2 2 138.25 222.06 110.73 o -18 2 2 8799.37 8798.13 343.35 o -16 2 2 295.72 434.24 110.73 o -14 2 2 6757.89 6901.86 237.89 o -12 2 2 48780.79 51334.96 2079.63 o -10 2 2 140547.05 142737.25 1258.11 o -8 2 2 115803.63 115431.55 1737.26 o -4 2 2 131594.16 134462.53 1295.30 o 2 2 2 141538.27 144871.13 1320.64 o 4 2 2 5802.72 4917.37 210.12 o 6 2 2 55731.20 56162.94 414.82 o 8 2 2 13251.98 12437.06 451.10 o 10 2 2 7210.21 6680.20 305.56 o 12 2 2 3211.51 3440.84 312.64 o 14 2 2 11423.88 10953.85 541.07 o 16 2 2 3651.63 4291.54 348.84 o 18 2 2 168.68 301.07 84.53 o 20 2 2 352.64 315.48 60.42 o 22 2 2 1395.44 1431.05 157.10 o 24 2 2 2983.74 2985.54 280.83 o 26 2 2 1634.16 1647.00 139.54 o -27 3 2 26.90 170.43 120.99 o -25 3 2 449.80 514.43 71.58 o -23 3 2 495.92 631.72 105.60 o -21 3 2 924.30 1063.70 123.77 o -19 3 2 875.01 1102.60 160.88 o -17 3 2 1135.77 1239.38 197.53 o -15 3 2 790.37 766.35 79.79 o -13 3 2 864.68 966.52 107.54 o -11 3 2 10341.61 10424.17 432.11 o -9 3 2 6519.08 5870.97 205.18 o -7 3 2 7584.33 6881.46 347.58 o -5 3 2 36628.08 35311.39 683.97 o -3 3 2 5041.65 4457.10 123.40 o -1 3 2 5686.03 5127.35 138.74 o 1 3 2 20328.38 19523.28 215.27 o 3 3 2 15203.15 14937.96 289.23 o 5 3 2 54755.43 54624.18 475.51 o 7 3 2 14494.79 14826.07 310.17 o 9 3 2 4691.34 4510.43 212.35 o 11 3 2 3273.51 3321.47 225.59 o 13 3 2 237.01 124.22 31.53 o 15 3 2 291.33 389.04 102.76 o 17 3 2 1217.46 981.67 213.68 o 19 3 2 171.05 87.86 29.96 o 21 3 2 839.02 771.33 105.41 o 23 3 2 2426.09 2274.64 244.26 o 25 3 2 2246.98 2108.86 137.91 o -26 4 2 11398.90 10295.80 816.97 o 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