#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:16:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180774 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/05/2010526.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_2010526_Fobs loop_ _publ_author_name 'Hanna, John V.' 'Ng, Seik Weng' _publ_section_title ; Disorder in the lactato group of (lactato-O,O')bis(triphenylphosphine-P)silver(I) corroborated by ^31^P two-dimensional CPCOSY NMR ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 24 _journal_page_last 25 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.967 _cell_angle_beta 66.242 _cell_angle_gamma 62.598 _cell_length_a 12.5745 _cell_length_b 12.8844 _cell_length_c 13.0438 _exptl_crystal_F_000 740.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file gd1054Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AgO2CCHOHCH3.2PPh3 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.71 _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 1894.46 1803.03 118.53 o 2 0 0 22.10 16.38 4.08 o 3 0 0 528.39 627.44 14.10 o 4 0 0 449.92 488.79 11.79 o 5 0 0 6895.47 7153.06 132.65 o 6 0 0 972.88 960.85 20.74 o 7 0 0 958.73 915.49 20.16 o 8 0 0 180.42 190.18 7.25 o 9 0 0 813.83 861.05 19.68 o 10 0 0 222.55 243.37 8.77 o 11 0 0 250.74 239.68 9.02 o 12 0 0 436.59 406.34 17.11 o -12 1 0 143.01 143.35 7.83 o -11 1 0 4.13 12.51 4.70 o -10 1 0 696.37 707.84 28.93 o -9 1 0 27.93 20.17 4.14 o -8 1 0 1481.37 1403.26 29.34 o -7 1 0 1036.44 1017.29 22.14 o -6 1 0 37.31 64.35 4.68 o -5 1 0 3311.78 3259.45 62.28 o -4 1 0 9.78 59.07 4.09 o -3 1 0 120.04 149.84 5.57 o -2 1 0 4876.83 4634.74 125.78 o -1 1 0 2113.20 2315.34 64.57 o 0 1 0 10844.69 10700.67 690.06 o 1 1 0 10469.96 11413.54 288.84 o 2 1 0 10530.68 10726.66 196.81 o 3 1 0 340.27 438.46 15.55 o 4 1 0 5684.85 5685.88 105.76 o 5 1 0 505.27 559.32 13.16 o 6 1 0 478.15 532.73 12.89 o 7 1 0 1047.08 1083.19 30.73 o 8 1 0 762.57 791.78 18.11 o 9 1 0 170.44 181.07 7.31 o 10 1 0 215.04 233.22 8.52 o 11 1 0 131.13 140.99 9.20 o 12 1 0 5.60 2.89 6.00 o -11 2 0 13.43 17.20 5.08 o -10 2 0 510.96 498.06 24.87 o -9 2 0 216.59 183.71 7.72 o -8 2 0 871.50 824.91 19.03 o -7 2 0 77.82 78.05 5.48 o -6 2 0 909.53 910.51 20.14 o -5 2 0 415.82 331.50 19.66 o -4 2 0 17.44 9.50 4.84 o -3 2 0 3126.13 3024.74 84.03 o -2 2 0 1.15 6.08 4.32 o -1 2 0 198.92 209.71 9.44 o 0 2 0 2280.22 2243.16 35.74 o 1 2 0 2445.95 2440.22 33.79 o 2 2 0 13627.31 14232.30 260.31 o 3 2 0 1091.28 1143.61 23.30 o 4 2 0 4394.70 4553.88 85.22 o 5 2 0 59.16 65.82 4.12 o 6 2 0 1172.77 1083.44 22.77 o 7 2 0 581.02 577.30 13.81 o 8 2 0 410.26 429.28 11.36 o 9 2 0 143.01 142.81 6.38 o 10 2 0 8.33 10.46 5.00 o 11 2 0 99.09 106.84 9.05 o 12 2 0 7.21 15.94 6.90 o 13 2 0 188.78 182.80 11.94 o -11 3 0 50.85 55.14 8.64 o -10 3 0 59.21 64.52 5.82 o -9 3 0 499.56 519.10 13.92 o -8 3 0 780.07 795.04 48.16 o -7 3 0 687.79 707.48 16.84 o -6 3 0 380.73 357.52 23.75 o -5 3 0 36.71 32.45 6.00 o -4 3 0 10665.12 10291.83 275.69 o -3 3 0 5353.92 5402.16 146.81 o -2 3 0 365.30 343.56 13.51 o -1 3 0 1765.91 1896.86 54.11 o 0 3 0 2468.07 2606.94 41.32 o 1 3 0 21344.89 23021.01 347.25 o 2 3 0 1.82 17.19 2.97 o 3 3 0 11649.52 11932.57 218.69 o 4 3 0 1337.36 1395.43 33.13 o 5 3 0 6158.84 5912.78 109.96 o 6 3 0 2471.45 2569.09 49.61 o 7 3 0 176.15 145.51 5.93 o 8 3 0 2340.71 2292.16 62.07 o 9 3 0 21.40 24.87 4.85 o 10 3 0 252.83 267.19 8.87 o 11 3 0 0.01 -1.74 5.29 o 12 3 0 181.86 175.82 11.17 o 13 3 0 72.10 56.16 8.12 o -10 4 0 8.72 12.72 6.74 o -9 4 0 39.16 37.21 5.17 o -8 4 0 206.69 202.51 8.20 o -7 4 0 2138.79 2059.62 41.56 o -6 4 0 4.79 22.04 6.25 o -5 4 0 1658.04 1712.27 50.79 o -4 4 0 3062.56 3259.22 91.15 o -3 4 0 453.03 395.52 15.51 o -2 4 0 4125.24 3799.73 104.75 o -1 4 0 289.45 355.07 13.89 o 0 4 0 1624.28 1838.64 29.96 o 1 4 0 626.18 897.65 15.77 o 2 4 0 997.97 1134.85 16.83 o 3 4 0 648.36 742.22 30.59 o 4 4 0 9516.10 10139.35 201.19 o 5 4 0 9819.87 9988.21 183.71 o 6 4 0 148.92 161.60 8.23 o 7 4 0 1147.86 1128.79 23.68 o 8 4 0 1599.86 1485.43 37.01 o 9 4 0 1945.85 1899.00 38.06 o 10 4 0 334.90 320.07 13.98 o 11 4 0 28.37 43.34 7.18 o 12 4 0 0.42 7.56 6.13 o 13 4 0 7.86 11.13 6.79 o -9 5 0 16.73 13.64 6.81 o -8 5 0 16.77 17.36 4.66 o -7 5 0 833.01 740.68 17.82 o -5 5 0 466.04 464.57 18.29 o -4 5 0 540.51 497.67 18.86 o -3 5 0 3337.03 3411.38 95.21 o -2 5 0 2331.50 2306.71 65.84 o -1 5 0 187.87 190.74 9.86 o 0 5 0 6879.43 7195.09 110.40 o 1 5 0 7.14 54.91 14.78 o 2 5 0 1913.76 1813.52 29.58 o 3 5 0 48.50 65.63 5.25 o 4 5 0 970.68 1007.27 21.18 o 5 5 0 73.79 61.21 4.11 o 6 5 0 2244.69 2258.12 43.96 o 7 5 0 378.89 420.69 15.10 o 8 5 0 6.95 21.38 4.96 o 9 5 0 1162.21 1113.56 33.57 o 10 5 0 170.31 153.87 9.98 o 11 5 0 372.45 346.22 14.98 o 12 5 0 93.91 110.60 9.62 o 13 5 0 0.59 11.48 6.48 o -9 6 0 24.55 5.88 7.02 o -8 6 0 308.34 289.53 14.99 o -7 6 0 392.19 359.86 11.11 o -6 6 0 143.22 165.29 11.26 o -5 6 0 393.38 380.33 16.37 o -4 6 0 862.14 897.41 29.71 o -3 6 0 633.91 783.74 26.50 o -2 6 0 196.66 209.93 10.93 o -1 6 0 3527.34 3488.74 96.96 o 0 6 0 741.14 704.37 13.32 o 1 6 0 2233.01 2045.58 33.30 o 2 6 0 600.42 548.80 10.79 o 3 6 0 368.15 418.86 8.79 o 4 6 0 1053.43 1055.23 15.98 o 5 6 0 908.76 990.77 21.08 o 6 6 0 3595.19 3788.58 71.75 o 7 6 0 104.42 134.98 5.83 o 8 6 0 1863.39 1724.24 48.51 o 9 6 0 56.70 47.10 6.77 o 10 6 0 60.88 54.43 7.61 o 11 6 0 939.13 961.84 30.53 o 12 6 0 2.18 3.85 6.01 o 13 6 0 165.00 191.69 12.26 o -6 7 0 488.54 496.66 20.38 o -5 7 0 124.50 116.57 9.70 o -4 7 0 547.86 592.49 22.12 o -3 7 0 85.67 93.30 8.50 o -2 7 0 520.41 485.77 18.61 o -1 7 0 323.73 321.28 13.99 o 0 7 0 1120.45 1182.66 29.55 o 1 7 0 6832.77 6855.18 105.55 o 2 7 0 39.44 68.77 3.79 o 3 7 0 1228.81 1089.24 19.03 o 4 7 0 15.17 29.90 3.11 o 5 7 0 694.63 661.36 10.92 o 6 7 0 1128.13 1073.65 42.37 o 8 7 0 1007.63 1014.19 30.91 o 9 7 0 170.03 158.42 9.98 o 10 7 0 841.28 877.44 28.12 o 11 7 0 50.20 58.21 7.76 o 13 7 0 309.27 313.81 14.88 o -7 8 0 513.20 520.44 21.62 o -5 8 0 49.84 41.34 7.97 o -4 8 0 1306.31 1386.60 43.43 o -3 8 0 30.09 33.41 6.74 o -2 8 0 876.89 892.55 29.65 o -1 8 0 71.41 78.00 7.87 o 0 8 0 131.93 126.76 14.81 o 1 8 0 1731.52 1830.98 30.48 o 2 8 0 2037.77 2147.33 35.13 o 3 8 0 1970.68 2051.06 33.62 o 4 8 0 83.49 73.92 3.90 o 5 8 0 1592.53 1455.33 24.62 o 6 8 0 227.09 223.80 7.69 o 7 8 0 29.91 80.50 7.86 o 8 8 0 523.24 538.51 19.28 o 9 8 0 53.34 47.04 7.00 o 10 8 0 472.50 425.00 16.82 o 11 8 0 128.53 140.95 9.88 o 12 8 0 137.52 137.33 10.42 o 13 8 0 57.06 51.33 8.66 o -6 9 0 18.74 14.40 7.25 o -5 9 0 534.58 549.12 21.98 o -4 9 0 509.58 464.38 19.26 o -2 9 0 996.46 1035.87 33.93 o -1 9 0 189.75 187.50 11.07 o 0 9 0 118.88 140.76 9.76 o 1 9 0 1.43 7.21 3.83 o 2 9 0 1162.12 1265.31 34.85 o 3 9 0 348.17 392.27 8.96 o 4 9 0 1609.68 1593.31 26.90 o 5 9 0 719.85 715.21 13.67 o 6 9 0 988.92 1002.82 22.10 o 7 9 0 579.52 569.58 20.14 o 8 9 0 265.15 282.18 12.99 o 9 9 0 182.11 175.76 10.73 o 10 9 0 111.45 112.37 9.23 o 11 9 0 433.78 426.86 17.37 o 12 9 0 30.04 22.71 7.38 o 13 9 0 0.13 -2.49 6.20 o -4 10 0 168.58 180.20 12.62 o -3 10 0 421.67 430.90 18.62 o -2 10 0 568.55 524.73 20.58 o -1 10 0 627.53 623.21 23.00 o 0 10 0 229.12 252.37 13.09 o 1 10 0 498.58 457.94 10.81 o 2 10 0 113.28 148.85 9.06 o 3 10 0 3.49 11.33 3.98 o 4 10 0 1399.90 1472.60 30.66 o 5 10 0 27.80 22.01 6.06 o 6 10 0 1793.73 1686.32 48.15 o 7 10 0 141.76 157.97 10.18 o 8 10 0 54.42 61.43 7.65 o 9 10 0 177.84 172.94 10.86 o 10 10 0 18.16 17.23 6.35 o 11 10 0 245.06 223.20 12.44 o 12 10 0 2.58 -0.03 6.37 o -4 11 0 495.00 506.95 21.51 o -3 11 0 91.20 92.04 9.48 o -2 11 0 13.86 17.71 7.27 o -1 11 0 614.41 637.11 23.96 o 0 11 0 62.46 70.56 8.62 o 1 11 0 556.40 583.58 20.58 o 2 11 0 74.48 59.64 5.39 o 3 11 0 62.28 81.49 5.62 o 4 11 0 120.18 160.62 10.23 o 6 11 0 850.97 897.26 28.94 o 7 11 0 146.34 128.98 9.77 o 8 11 0 653.72 617.09 22.02 o 9 11 0 16.97 5.36 6.09 o 10 11 0 108.53 116.84 9.90 o 11 11 0 153.05 165.83 11.22 o 12 11 0 7.15 10.60 7.02 o -2 12 0 371.52 355.38 17.11 o -1 12 0 77.15 74.80 8.68 o 0 12 0 94.91 95.66 9.24 o 1 12 0 581.31 588.24 22.37 o 2 12 0 18.94 25.62 5.51 o 3 12 0 674.79 691.66 23.86 o 4 12 0 91.54 103.01 9.08 o 6 12 0 90.64 84.74 8.69 o 7 12 0 426.30 432.89 17.69 o 8 12 0 144.46 125.45 9.86 o 9 12 0 83.17 82.05 8.98 o 10 12 0 258.81 296.33 14.75 o 11 12 0 10.67 22.45 7.09 o -1 13 0 60.71 75.38 9.70 o 0 13 0 174.72 148.58 10.85 o 1 13 0 13.86 18.67 6.85 o 2 13 0 588.47 589.60 21.71 o 3 13 0 242.46 266.05 13.63 o 4 13 0 157.77 151.24 10.86 o 5 13 0 82.10 78.59 8.74 o 6 13 0 145.92 140.18 10.45 o 8 13 0 20.10 31.03 7.46 o 9 13 0 143.35 129.97 10.72 o 3 14 0 0.70 2.03 6.94 o 4 14 0 741.31 767.29 26.66 o 5 14 0 22.44 39.48 8.15 o 7 14 0 122.38 145.57 11.20 o 8 14 0 18.23 8.87 7.18 o 9 14 0 147.06 162.29 11.79 o -7 -14 1 4.33 3.29 6.99 o -6 -14 1 74.22 69.05 8.87 o -5 -14 1 173.81 184.19 12.00 o -4 -14 1 9.28 13.88 7.06 o -3 -14 1 432.53 466.22 18.96 o -2 -14 1 30.09 30.92 8.26 o -9 -13 1 33.50 31.39 8.07 o -8 -13 1 197.47 208.80 12.44 o -7 -13 1 0.38 9.05 6.91 o -6 -13 1 95.49 92.52 9.32 o -5 -13 1 2.83 6.14 6.24 o -4 -13 1 27.47 30.14 7.04 o -3 -13 1 375.94 394.94 16.80 o -2 -13 1 180.57 191.43 12.01 o 0 -13 1 1.90 6.92 6.75 o -11 -12 1 151.52 153.54 11.31 o -10 -12 1 12.23 18.39 6.94 o -9 -12 1 35.39 33.35 7.90 o -8 -12 1 117.86 116.32 10.14 o -7 -12 1 45.88 35.17 7.33 o -6 -12 1 400.53 406.01 17.13 o -5 -12 1 1.82 -1.52 5.71 o -4 -12 1 118.53 131.62 9.74 o -3 -12 1 50.29 56.16 7.84 o -2 -12 1 440.46 487.65 18.82 o -1 -12 1 139.02 151.31 7.40 o 0 -12 1 361.65 358.66 16.50 o 1 -12 1 113.26 93.98 9.67 o 2 -12 1 9.88 17.17 7.68 o -11 -11 1 46.19 38.41 7.86 o -10 -11 1 101.87 93.56 9.16 o -9 -11 1 289.27 282.74 13.93 o -8 -11 1 54.77 72.38 8.20 o -7 -11 1 181.11 142.39 9.99 o -6 -11 1 23.26 20.47 6.37 o -5 -11 1 183.96 186.61 10.94 o -4 -11 1 144.06 170.13 10.55 o -3 -11 1 1.42 20.09 6.53 o -2 -11 1 203.97 215.30 8.24 o -1 -11 1 3.00 7.13 4.50 o 0 -11 1 833.09 792.09 27.31 o 1 -11 1 12.00 11.65 6.41 o 2 -11 1 102.33 111.05 9.74 o 3 -11 1 286.77 303.33 15.54 o 4 -11 1 12.93 16.63 8.10 o -12 -10 1 82.86 79.53 9.20 o -11 -10 1 7.72 3.84 6.08 o -10 -10 1 176.62 163.26 10.96 o -9 -10 1 47.38 46.64 7.39 o -8 -10 1 94.85 91.73 8.43 o -7 -10 1 544.64 554.77 20.13 o -6 -10 1 5.25 8.33 5.83 o -5 -10 1 1994.45 2021.58 56.47 o -4 -10 1 45.47 60.06 5.29 o -3 -10 1 102.41 122.14 9.92 o -2 -10 1 27.55 25.19 3.60 o -1 -10 1 0.32 3.77 3.18 o 0 -10 1 1115.30 1207.95 21.64 o 1 -10 1 325.87 299.04 14.34 o 2 -10 1 415.64 416.80 17.76 o 3 -10 1 66.39 64.89 8.55 o 4 -10 1 158.81 172.16 12.31 o 5 -10 1 535.99 504.34 21.25 o -12 -9 1 144.49 139.87 10.56 o -11 -9 1 0.57 -0.42 5.99 o -10 -9 1 370.37 325.67 14.62 o -9 -9 1 9.54 8.41 5.64 o -8 -9 1 300.35 324.20 14.18 o -7 -9 1 0.15 5.86 7.36 o -6 -9 1 603.41 614.53 15.10 o -5 -9 1 1495.41 1452.45 30.34 o -4 -9 1 871.65 836.95 19.06 o -3 -9 1 2879.55 2866.73 46.04 o -2 -9 1 0.39 4.32 3.84 o -1 -9 1 88.33 98.15 4.71 o 0 -9 1 796.29 802.50 15.34 o 1 -9 1 570.22 602.70 22.07 o 2 -9 1 601.25 591.66 22.11 o 3 -9 1 900.91 838.57 28.89 o 4 -9 1 91.67 95.65 9.32 o 6 -9 1 556.22 598.29 23.77 o -13 -8 1 143.87 159.64 11.77 o -12 -8 1 17.86 19.21 7.25 o -11 -8 1 59.79 52.05 7.78 o -10 -8 1 670.24 661.43 22.97 o -9 -8 1 26.12 42.14 6.96 o -8 -8 1 547.12 565.69 20.00 o -7 -8 1 1030.37 914.43 28.56 o -6 -8 1 10.97 6.63 3.63 o -5 -8 1 0.25 3.25 3.59 o -4 -8 1 1830.90 2054.01 33.63 o -3 -8 1 560.76 611.01 12.05 o -2 -8 1 1637.91 1628.71 27.38 o -1 -8 1 803.45 738.97 14.13 o 0 -8 1 161.63 175.33 5.77 o 1 -8 1 1561.03 1654.27 49.42 o 2 -8 1 327.67 309.25 14.26 o 3 -8 1 884.14 904.10 30.25 o 4 -8 1 6.22 12.06 6.71 o 5 -8 1 237.06 234.12 13.32 o 6 -8 1 35.84 35.26 7.87 o 7 -8 1 104.51 91.66 9.79 o -13 -7 1 26.24 22.71 7.72 o -12 -7 1 283.10 268.18 13.71 o -11 -7 1 85.69 94.46 9.09 o -10 -7 1 78.86 64.68 7.83 o -9 -7 1 422.23 398.31 15.92 o -8 -7 1 767.60 788.66 25.42 o -7 -7 1 1000.13 894.79 27.84 o -6 -7 1 5.70 55.27 6.51 o -5 -7 1 215.04 261.58 8.31 o -4 -7 1 1503.02 1670.95 33.96 o -3 -7 1 78.32 73.08 3.83 o -2 -7 1 1226.06 1096.72 19.20 o -1 -7 1 18.29 26.85 3.28 o 0 -7 1 2678.04 2701.66 43.44 o 1 -7 1 423.25 415.19 14.30 o 2 -7 1 37.33 51.25 6.75 o 3 -7 1 731.72 861.15 28.80 o 4 -7 1 8.50 12.21 6.22 o 5 -7 1 534.54 566.31 21.96 o 7 -7 1 73.85 81.07 9.19 o 8 -7 1 52.90 52.23 8.91 o -13 -6 1 0.02 1.32 6.53 o -12 -6 1 466.66 451.47 18.39 o -11 -6 1 24.55 24.09 7.19 o -10 -6 1 546.77 520.40 19.27 o -9 -6 1 270.29 240.61 12.02 o -8 -6 1 191.81 190.62 10.39 o -7 -6 1 3886.84 3631.86 95.98 o -6 -6 1 3.61 16.04 5.38 o -5 -6 1 916.97 894.86 15.89 o -4 -6 1 7.70 15.29 2.76 o -3 -6 1 226.54 239.47 6.14 o -2 -6 1 1992.94 1958.89 31.93 o -1 -6 1 361.18 307.79 7.31 o 0 -6 1 4288.13 4129.16 64.65 o 1 -6 1 1.62 11.90 2.95 o 2 -6 1 2194.40 2317.01 66.32 o 3 -6 1 1188.18 1190.24 37.11 o 4 -6 1 811.90 765.51 26.25 o 5 -6 1 2041.47 2127.21 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11.97 o 6 3 15 61.54 55.74 8.42 o 8 3 15 112.43 114.13 10.55 o 5 4 15 45.43 52.78 9.08 o 6 4 15 224.81 228.11 13.56 o 7 4 15 1.44 13.57 6.98 o 8 4 15 83.41 90.41 9.88 o 4 5 15 0.00 2.26 6.49 o 5 5 15 213.64 235.62 13.38 o 6 5 15 78.64 69.84 8.87 o 7 5 15 94.29 80.68 9.68 o 8 5 15 534.82 513.02 21.40 o 9 5 15 19.28 26.19 8.30 o 4 6 15 104.77 104.48 10.09 o 5 6 15 297.47 316.39 15.81 o 6 6 15 72.87 60.47 9.08 o 7 6 15 190.21 199.24 12.85 o 8 6 15 123.01 100.77 9.99 o 9 6 15 178.16 193.45 13.02 o 5 7 15 45.01 33.95 8.19 o 6 7 15 323.83 366.82 17.50 o 7 7 15 26.92 33.86 8.03 o 8 7 15 132.12 140.43 11.40 o