#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230297.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_2230297_Fobs loop_ _publ_author_name 'Danish, Muhammad' 'Tahir, M. Nawaz' 'Ghafoor, Sabiha' 'Ahmad, Nazir' 'Nisa, Mehwish' _publ_section_title ; catena-Poly[bis(\m~3~-2-methylbenzoato)disilver(I)] ; _journal_coeditor_code EZ2241 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m734 _journal_page_last m735 _journal_volume 67 _journal_year 2011 _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 100.538 _cell_angle_gamma 90.000 _cell_length_a 5.6607 _cell_length_b 27.1493 _cell_length_c 10.2455 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7670 _[local]_cod_data_source_file ez2241Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DANISHAG2_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.80 _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 71.19 55.88 6.15 o 2 0 0 41356.98 40574.07 593.16 o 3 0 0 530.39 515.18 28.42 o 5 0 0 10949.22 10627.44 423.39 o 6 0 0 2.14 -27.83 33.75 o 1 1 0 528.10 552.70 11.79 o 2 1 0 428.12 433.14 12.32 o 3 1 0 244.35 219.35 13.48 o 4 1 0 413.55 485.57 78.76 o 5 1 0 331.82 348.70 60.23 o 6 1 0 8.13 4.74 27.54 o 1 2 0 75.15 71.33 8.43 o 2 2 0 43156.91 43040.01 451.92 o 3 2 0 2842.69 2761.99 44.15 o 4 2 0 3079.82 3402.53 185.35 o 5 2 0 7732.17 7373.43 301.11 o 6 2 0 0.73 -3.64 27.60 o 1 3 0 6933.01 6963.87 63.32 o 2 3 0 12893.18 13189.66 128.55 o 3 3 0 6718.95 6662.57 82.46 o 4 3 0 3752.61 3655.98 190.08 o 5 3 0 1763.99 1717.26 164.03 o 6 3 0 205.31 243.71 53.39 o 0 4 0 26355.89 25632.98 530.58 o 1 4 0 5760.68 5924.43 53.91 o 2 4 0 31777.83 32367.93 321.78 o 3 4 0 10581.95 10766.69 181.15 o 4 4 0 3378.71 3325.55 74.39 o 5 4 0 4906.80 4646.66 245.15 o 6 4 0 40.29 9.61 32.63 o 1 5 0 1042.79 1095.97 16.94 o 2 5 0 15051.93 15373.41 162.58 o 3 5 0 14993.57 15055.68 174.90 o 4 5 0 1941.76 1970.09 47.52 o 5 5 0 2283.74 2163.15 158.11 o 6 5 0 226.92 204.51 51.20 o 7 5 0 31.33 15.99 58.03 o 0 6 0 5353.94 5155.30 98.77 o 1 6 0 39124.50 39013.43 322.93 o 2 6 0 8591.89 8489.97 87.66 o 3 6 0 11926.00 11920.80 159.08 o 4 6 0 4176.35 4044.86 65.93 o 5 6 0 1578.78 1575.73 153.96 o 6 6 0 1402.86 1600.01 173.50 o 7 6 0 172.31 91.19 69.28 o 1 7 0 88.51 127.94 8.34 o 2 7 0 11466.28 12056.77 119.53 o 3 7 0 10943.46 11230.67 171.98 o 4 7 0 725.93 784.66 29.23 o 5 7 0 2846.84 2956.01 73.98 o 6 7 0 1.66 -4.15 47.37 o 7 7 0 1.34 -28.42 43.82 o 0 8 0 591.37 553.94 50.32 o 1 8 0 43847.33 42409.08 373.71 o 2 8 0 1100.88 1045.50 21.92 o 3 8 0 13878.61 13958.22 209.85 o 4 8 0 7260.10 7175.08 189.97 o 5 8 0 382.30 377.15 30.85 o 6 8 0 2842.19 3283.51 213.18 o 7 8 0 3.78 3.55 51.52 o 1 9 0 536.65 502.88 19.11 o 2 9 0 692.51 747.80 23.05 o 3 9 0 5707.88 5499.47 108.33 o 4 9 0 376.88 378.92 24.57 o 5 9 0 711.92 724.44 49.18 o 6 9 0 2.27 24.87 51.52 o 7 9 0 2.86 -21.91 52.70 o 0 10 0 774.55 767.53 89.03 o 1 10 0 54891.94 53567.15 472.04 o 2 10 0 8258.35 8644.31 101.69 o 3 10 0 10818.51 10539.63 172.98 o 4 10 0 6685.66 6817.15 111.12 o 5 10 0 8.89 3.04 28.42 o 6 10 0 3119.41 3086.91 204.89 o 1 11 0 2975.43 3092.43 55.17 o 2 11 0 650.22 652.80 25.21 o 3 11 0 15.48 21.68 9.85 o 4 11 0 232.40 252.28 25.18 o 5 11 0 6.62 -1.39 18.89 o 6 11 0 52.02 110.35 34.64 o 0 12 0 421.99 388.92 25.34 o 1 12 0 31257.09 30367.74 301.17 o 2 12 0 2171.14 2258.91 50.65 o 3 12 0 7015.11 6907.60 106.29 o 4 12 0 5177.35 5082.31 111.76 o 5 12 0 2.92 9.75 30.20 o 6 12 0 2810.50 2752.66 106.77 o 1 13 0 5.55 7.26 9.22 o 2 13 0 4780.63 4871.66 72.21 o 3 13 0 902.03 898.02 38.78 o 4 13 0 1821.06 1885.55 60.84 o 5 13 0 209.12 203.50 41.14 o 6 13 0 152.31 181.61 38.63 o 0 14 0 817.03 807.07 39.61 o 1 14 0 17202.72 17055.44 211.92 o 2 14 0 2956.32 2910.81 50.21 o 3 14 0 3342.04 3279.64 69.18 o 4 14 0 2598.22 2635.24 123.50 o 5 14 0 48.42 21.32 39.08 o 6 14 0 1655.55 1755.75 114.88 o 1 15 0 567.44 663.92 29.54 o 2 15 0 5093.10 4986.51 74.60 o 3 15 0 1598.54 1611.17 49.29 o 4 15 0 2913.58 3179.34 122.84 o 5 15 0 18.71 -8.88 39.08 o 6 15 0 535.88 475.50 75.80 o 0 16 0 7070.35 6939.89 138.68 o 1 16 0 4805.16 4748.64 76.69 o 2 16 0 6180.68 6361.52 86.88 o 3 16 0 1996.94 1972.21 55.15 o 4 16 0 1199.14 1166.55 130.87 o 5 16 0 687.55 707.04 101.26 o 6 16 0 317.55 275.95 68.10 o 1 17 0 850.91 894.05 36.71 o 2 17 0 2803.40 2764.31 53.33 o 3 17 0 953.18 1034.71 47.19 o 4 17 0 2436.09 1993.20 150.41 o 5 17 0 4.07 28.42 46.19 o 6 17 0 441.94 472.54 81.72 o 0 18 0 10645.21 10454.69 329.71 o 1 18 0 1282.70 1217.21 46.90 o 2 18 0 4734.59 4598.90 102.97 o 3 18 0 1620.40 1840.71 87.35 o 4 18 0 882.26 796.45 114.88 o 5 18 0 1392.46 1589.35 158.70 o 6 18 0 42.13 70.47 54.48 o 1 19 0 1.21 15.95 12.18 o 2 19 0 623.22 641.90 31.74 o 3 19 0 3.62 23.74 15.73 o 4 19 0 546.38 522.28 98.30 o 5 19 0 70.00 88.82 56.25 o 6 19 0 122.98 107.18 52.70 o 0 20 0 19892.21 19917.81 372.87 o 1 20 0 464.71 495.79 34.98 o 2 20 0 3465.97 3328.26 67.27 o 3 20 0 970.27 1126.71 64.58 o 4 20 0 319.80 395.00 127.61 o 5 20 0 1741.20 2066.63 190.67 o 1 21 0 63.64 60.34 17.69 o 2 21 0 0.74 -12.21 12.21 o 3 21 0 120.38 147.45 28.66 o 4 21 0 10.73 -27.41 29.27 o 5 21 0 510.74 527.61 107.18 o 0 22 0 5508.28 5450.27 155.19 o 1 22 0 108.31 115.63 22.03 o 2 22 0 3539.62 3408.86 83.04 o 3 22 0 892.57 924.86 61.49 o 4 22 0 234.96 297.16 54.43 o 5 22 0 1511.27 1719.03 182.38 o 1 23 0 333.46 355.41 39.80 o 2 23 0 32.41 17.22 18.17 o 3 23 0 723.58 832.01 72.51 o 4 23 0 54.28 26.10 37.12 o 5 23 0 406.07 380.16 98.30 o 0 24 0 906.07 839.50 69.56 o 1 24 0 0.58 7.04 22.63 o 2 24 0 2560.23 2437.78 81.34 o 3 24 0 793.27 840.63 74.59 o 4 24 0 199.54 100.42 63.95 o 5 24 0 740.26 951.60 144.49 o 1 25 0 602.48 517.39 57.52 o 2 25 0 216.76 221.33 31.46 o 3 25 0 1917.82 2088.52 148.56 o 4 25 0 90.12 121.59 49.72 o 5 25 0 403.25 421.62 103.63 o 0 26 0 2146.17 2235.98 219.69 o 1 26 0 398.47 408.24 57.57 o 2 26 0 347.32 300.00 42.51 o 3 26 0 386.17 339.05 66.32 o 4 26 0 146.30 241.88 59.35 o 1 27 0 20.99 32.01 31.95 o 2 27 0 106.61 137.13 38.60 o 3 27 0 996.48 1004.46 295.49 o 4 27 0 3.75 -9.31 41.85 o 0 28 0 14.43 -18.95 53.89 o 1 28 0 1928.05 1791.59 148.82 o 2 28 0 0.87 -16.57 28.36 o 3 28 0 350.80 281.87 97.71 o 4 28 0 256.11 272.86 69.97 o 1 29 0 330.46 390.19 78.91 o 2 29 0 0.23 18.84 41.40 o 3 29 0 287.46 292.53 100.67 o 4 29 0 1.12 13.98 79.94 o 0 30 0 81.22 113.10 68.69 o 1 30 0 2057.57 1887.57 157.53 o 2 30 0 1.20 -22.19 45.17 o 3 30 0 305.04 342.86 98.89 o 1 31 0 38.68 106.41 131.75 o 2 31 0 87.78 67.05 50.02 o 3 31 0 1.26 204.89 92.97 o 0 32 0 378.51 486.75 125.54 o 1 32 0 1016.43 1024.24 122.01 o 2 32 0 3.42 3.55 66.32 o 3 32 0 103.07 82.31 79.94 o 1 33 0 26.20 -14.78 51.22 o 2 33 0 42.07 159.29 94.75 o 0 34 0 0.63 86.45 87.05 o 1 34 0 218.28 104.52 61.97 o -6 1 1 186.24 157.51 45.81 o -5 1 1 5556.04 5152.25 317.69 o -4 1 1 6568.28 6538.18 197.60 o -3 1 1 389.31 394.97 60.99 o -2 1 1 54257.72 51715.64 767.17 o -1 1 1 207.11 199.45 7.04 o 1 1 1 2057.47 2136.12 40.49 o 2 1 1 4077.26 4118.37 81.47 o 3 1 1 2727.66 2598.59 52.56 o 4 1 1 4311.78 4301.11 59.95 o 5 1 1 2064.95 2088.54 158.70 o 6 1 1 456.30 466.37 75.50 o -6 2 1 88.93 128.70 41.20 o -5 2 1 1284.33 1227.73 100.27 o -4 2 1 3633.19 3893.96 142.36 o -3 2 1 1239.16 1222.80 90.60 o -2 2 1 634.61 691.68 17.61 o -1 2 1 389.01 378.24 9.06 o 1 2 1 1317.80 1353.03 31.10 o 2 2 1 7377.58 7463.41 131.70 o 3 2 1 2496.21 2461.82 45.43 o 4 2 1 441.28 451.68 20.83 o 5 2 1 170.43 114.29 52.70 o 6 2 1 47.68 63.82 37.43 o -6 3 1 205.93 218.14 51.68 o -5 3 1 4494.59 4032.47 162.46 o -4 3 1 8372.71 8294.93 328.05 o -3 3 1 3351.46 3317.69 56.30 o -2 3 1 26656.77 26957.91 223.34 o -1 3 1 1266.50 1326.01 20.82 o 0 3 1 17721.86 17435.58 190.90 o 1 3 1 702.76 686.88 17.13 o 2 3 1 8611.82 8808.64 160.02 o 3 3 1 1246.31 1195.31 30.55 o 4 3 1 398.80 414.11 18.35 o 5 3 1 708.30 627.69 100.07 o 6 3 1 590.16 573.86 78.02 o -6 4 1 796.44 696.87 83.81 o -5 4 1 2720.98 2519.08 160.77 o -4 4 1 9195.77 9120.40 348.78 o -3 4 1 5368.91 5435.65 88.75 o -2 4 1 7504.65 7706.61 71.80 o -1 4 1 2805.76 2859.53 30.51 o 0 4 1 11.49 6.62 3.88 o 1 4 1 40301.64 40559.39 374.09 o 2 4 1 10479.63 10526.57 128.55 o 3 4 1 7628.60 7441.83 99.31 o 4 4 1 1726.35 1705.63 37.31 o 5 4 1 643.97 600.21 42.35 o 6 4 1 70.80 79.94 59.81 o -6 5 1 648.37 783.83 88.92 o -5 5 1 2208.79 1972.47 153.37 o -4 5 1 3780.04 3733.86 77.87 o -3 5 1 7857.76 8053.40 90.97 o -2 5 1 17940.83 18637.78 161.09 o -1 5 1 28.21 43.50 5.86 o 0 5 1 24711.38 24131.43 228.74 o 1 5 1 34.57 19.66 5.11 o 2 5 1 4763.30 5218.87 69.32 o 3 5 1 251.05 231.64 17.68 o 4 5 1 263.09 249.41 17.15 o 5 5 1 50.85 61.48 16.90 o 6 5 1 80.45 23.69 54.48 o 7 5 1 3.99 44.41 58.62 o -6 6 1 573.01 551.81 76.69 o -5 6 1 2424.86 2478.18 169.36 o -4 6 1 4340.15 4370.50 94.06 o -3 6 1 5901.15 5944.81 74.69 o -2 6 1 9413.85 9485.61 90.35 o -1 6 1 2123.34 2184.51 31.00 o 0 6 1 1566.08 1530.10 35.28 o 1 6 1 12595.94 12414.33 108.28 o 2 6 1 8388.00 8459.83 95.52 o 3 6 1 4994.13 4842.54 81.71 o 4 6 1 776.89 770.55 29.79 o 5 6 1 1926.55 1866.54 62.26 o 6 6 1 197.27 68.10 54.48 o 7 6 1 62.61 181.79 79.35 o -6 7 1 2819.95 2692.57 140.96 o -5 7 1 2108.36 1991.42 151.59 o -4 7 1 2492.26 2391.01 53.60 o -3 7 1 16966.84 16805.67 194.99 o -2 7 1 1101.49 1078.57 19.75 o -1 7 1 19744.46 19351.52 178.85 o 0 7 1 17.95 12.27 4.42 o 1 7 1 5231.53 5125.47 57.00 o 2 7 1 2583.04 2838.08 44.53 o 3 7 1 20.57 11.28 9.11 o 4 7 1 2729.72 2740.05 54.02 o 5 7 1 678.91 744.49 65.49 o 6 7 1 220.99 210.81 72.24 o -6 8 1 204.95 113.69 61.58 o -5 8 1 1011.53 1066.43 56.38 o -4 8 1 1981.38 1995.23 43.34 o -3 8 1 4636.99 4635.29 71.74 o -2 8 1 4848.03 5115.07 54.94 o -1 8 1 3850.14 3945.99 50.51 o 0 8 1 2112.98 2146.18 36.50 o 1 8 1 9427.08 9622.29 95.38 o 2 8 1 3597.92 3595.15 49.86 o 3 8 1 5443.06 5542.17 96.72 o 4 8 1 123.28 132.21 18.11 o 5 8 1 1670.85 1626.52 49.34 o 6 8 1 258.32 235.09 76.98 o -6 9 1 2600.66 2798.53 197.19 o -5 9 1 3275.24 3320.96 87.13 o -4 9 1 2553.56 2457.39 52.70 o -3 9 1 17592.14 17749.36 196.58 o -2 9 1 2102.42 2135.66 40.68 o -1 9 1 51189.43 50622.48 444.70 o 0 9 1 3.32 10.24 5.07 o 1 9 1 14677.85 14492.51 136.55 o 2 9 1 2076.30 2141.39 36.67 o 3 9 1 5.72 3.92 8.50 o 4 9 1 3769.87 3773.97 102.35 o 5 9 1 1411.75 1486.90 57.96 o 6 9 1 574.15 572.28 48.09 o -6 10 1 0.64 33.16 51.52 o -5 10 1 67.12 63.60 19.88 o -4 10 1 249.76 250.73 21.12 o -3 10 1 101.11 84.00 12.33 o -2 10 1 140.58 157.41 12.93 o -1 10 1 607.81 604.37 21.80 o 0 10 1 2788.50 2623.98 88.22 o 1 10 1 2330.94 2431.34 37.74 o 2 10 1 951.15 933.57 26.00 o 3 10 1 904.57 835.96 34.76 o 4 10 1 24.34 15.34 11.37 o 5 10 1 130.79 136.21 25.02 o 6 10 1 39.04 45.78 28.26 o -6 11 1 2708.86 3048.42 202.52 o -5 11 1 1741.31 1961.58 87.62 o -4 11 1 1133.46 1113.26 45.66 o -3 11 1 14169.23 14557.52 202.35 o -2 11 1 1678.23 1581.63 31.93 o -1 11 1 49210.34 47560.00 424.43 o 0 11 1 753.84 705.15 24.34 o 1 11 1 14485.34 14205.79 139.25 o 2 11 1 1055.74 1034.98 33.99 o 3 11 1 280.70 341.39 27.74 o 4 11 1 3480.26 3402.54 74.33 o 5 11 1 1416.38 1539.62 140.93 o 6 11 1 706.41 727.90 63.53 o -6 12 1 316.07 390.29 40.41 o -5 12 1 1108.20 1028.19 48.22 o -4 12 1 14.84 21.08 12.95 o -3 12 1 1769.28 1870.66 47.28 o -2 12 1 211.65 236.16 20.77 o -1 12 1 3451.87 3825.14 56.70 o 0 12 1 4979.07 5045.50 98.17 o 1 12 1 182.46 212.83 15.32 o 2 12 1 6821.99 6675.68 88.67 o 3 12 1 167.10 146.55 28.41 o 4 12 1 904.17 975.13 44.67 o 5 12 1 11.09 32.69 27.79 o 6 12 1 0.59 -1.64 26.89 o -6 13 1 2409.00 2443.92 173.21 o -5 13 1 620.58 625.91 81.72 o -4 13 1 196.43 173.66 23.48 o -3 13 1 9854.55 9849.47 146.84 o -2 13 1 81.91 120.38 16.20 o -1 13 1 23749.66 23131.28 254.88 o 0 13 1 166.19 163.17 13.77 o 1 13 1 3175.27 3140.61 55.16 o 2 13 1 2.38 21.98 9.23 o 3 13 1 4.75 -1.71 14.93 o 4 13 1 2819.29 2995.98 114.10 o 5 13 1 649.36 811.69 98.30 o 6 13 1 267.09 310.75 48.85 o -6 14 1 376.19 475.50 66.32 o -5 14 1 1257.78 1333.54 121.98 o -4 14 1 943.91 959.88 50.63 o -3 14 1 1120.95 1236.11 45.52 o -2 14 1 42.04 34.43 9.47 o -1 14 1 687.40 682.13 31.84 o 0 14 1 10956.41 10778.57 122.97 o 1 14 1 2245.78 2272.37 47.28 o 2 14 1 13196.43 13557.85 156.68 o 3 14 1 155.02 161.26 25.03 o 4 14 1 2167.53 2382.87 108.36 o 5 14 1 9.06 -7.00 35.23 o 6 14 1 13.88 -2.47 54.77 o -6 15 1 1104.85 1078.91 101.26 o -5 15 1 129.89 141.53 53.89 o -4 15 1 587.79 531.81 57.73 o -3 15 1 1876.79 1851.85 51.67 o -2 15 1 3782.75 3835.53 60.96 o -1 15 1 7449.68 7418.70 107.31 o 0 15 1 362.20 391.25 23.03 o 1 15 1 1610.64 1617.06 44.53 o 2 15 1 203.20 207.54 18.31 o 3 15 1 6.70 -2.55 13.89 o 4 15 1 432.95 366.55 79.35 o 5 15 1 0.62 -8.29 35.53 o 6 15 1 8.16 11.25 43.82 o -6 16 1 506.75 378.39 66.91 o -5 16 1 686.17 605.78 95.34 o -4 16 1 2024.09 1988.74 92.30 o -3 16 1 1478.11 1684.84 66.18 o -2 16 1 562.82 538.75 26.23 o -1 16 1 592.22 557.12 27.92 o 0 16 1 7160.82 7055.96 114.64 o 1 16 1 3850.02 3909.34 68.66 o 2 16 1 7947.39 8157.74 110.81 o 3 16 1 658.98 623.96 41.53 o 4 16 1 3537.07 3531.03 202.52 o 5 16 1 292.46 181.79 62.77 o 6 16 1 123.72 158.11 54.48 o -6 17 1 404.42 374.24 76.39 o -5 17 1 845.75 851.52 110.14 o -4 17 1 2903.56 2665.88 112.13 o -3 17 1 1.46 10.48 13.86 o -2 17 1 4880.65 4892.08 75.07 o -1 17 1 266.80 198.39 18.50 o 0 17 1 6555.25 6452.88 110.19 o 1 17 1 190.05 221.66 23.02 o 2 17 1 381.63 430.12 26.61 o 3 17 1 663.97 705.37 39.60 o 4 17 1 113.16 135.01 60.99 o 5 17 1 395.32 341.67 80.53 o 6 17 1 151.20 181.79 65.73 o -6 18 1 141.78 246.93 64.55 o -5 18 1 392.78 300.22 80.53 o -4 18 1 1109.33 1096.74 84.21 o -3 18 1 2523.02 2790.39 79.89 o -2 18 1 171.33 163.96 17.76 o -1 18 1 703.57 726.52 56.37 o 0 18 1 2380.90 2258.77 60.90 o 1 18 1 260.57 272.80 23.77 o 2 18 1 8218.15 8318.47 116.43 o 3 18 1 98.73 83.85 18.95 o 4 18 1 2122.11 1955.89 181.20 o 5 18 1 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