#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:28:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181242 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/20/2232044.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_2232044_Fobs loop_ _publ_author_name 'Zhang, Jinfang' _publ_section_title ; catena-Poly[[tetrakis(hexamethylphosphoramide-\kO)bis(nitrato-\k^2^O,O')samarium(III)] [silver(I)-di-\m-sulfido-tungstate(VI)-di-\m-sulfido]] ; _journal_coeditor_code RZ2631 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1365 _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 91.030 _cell_angle_gamma 90.000 _cell_length_a 15.8170 _cell_length_b 29.7680 _cell_length_c 11.3720 _exptl_crystal_F_000 2803.29 _reflns_d_resolution_high 0.8300 _cod_data_source_file rz2631Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s in P1 New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 532.41 _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 3 0 0 34206.13 35840.70 608.67 o 5 0 0 38148.50 32424.48 575.87 o 6 0 0 98987.98 100184.59 2260.68 o 7 0 0 89957.22 83410.36 549.15 o 8 0 0 5236.49 5317.83 187.41 o 9 0 0 39671.74 45779.14 601.62 o 10 0 0 12481.17 11826.71 354.73 o 11 0 0 11221.08 12295.50 382.50 o 12 0 0 36422.82 35481.30 584.94 o 13 0 0 15190.45 15154.75 605.58 o 14 0 0 5923.92 5928.40 423.11 o 15 0 0 17582.07 17561.03 809.10 o 16 0 0 22640.05 21538.35 720.16 o 17 0 0 34356.02 34649.97 1250.25 o 18 0 0 3599.42 2553.09 747.16 o 19 0 0 27904.14 29131.15 1124.32 o 3 1 0 29623.71 31440.68 1019.36 o 4 1 0 144088.56 141598.98 845.56 o 5 1 0 2431.80 2076.91 86.97 o 6 1 0 110500.96 118352.97 813.74 o 7 1 0 7319.66 8324.77 199.47 o 8 1 0 200356.34 201532.25 2571.81 o 9 1 0 58281.46 62620.92 574.75 o 10 1 0 108002.89 112736.96 1210.31 o 11 1 0 36604.54 35788.74 356.28 o 12 1 0 14650.17 13696.01 250.99 o 13 1 0 50895.89 51507.55 899.72 o 14 1 0 12184.12 11236.24 406.78 o 15 1 0 21885.19 22546.01 510.39 o 16 1 0 1517.97 1432.73 301.24 o 17 1 0 17426.85 18604.52 513.86 o 18 1 0 1585.38 1597.33 282.55 o 19 1 0 1866.88 1676.22 377.66 o 3 2 0 221697.14 225839.80 1780.90 o 4 2 0 21041.87 18988.45 161.36 o 5 2 0 240487.30 229465.36 1755.16 o 6 2 0 35.25 133.55 69.47 o 7 2 0 283456.09 279512.88 1020.12 o 8 2 0 12506.67 11223.02 186.42 o 9 2 0 161179.31 161267.17 2064.67 o 10 2 0 54106.02 55240.50 465.97 o 11 2 0 41193.83 40594.38 392.29 o 12 2 0 29577.43 30240.64 341.05 o 13 2 0 10154.39 10635.29 435.11 o 14 2 0 34846.73 36025.07 746.53 o 15 2 0 79.65 267.27 86.85 o 16 2 0 20596.44 21256.19 717.29 o 17 2 0 1240.41 1463.52 289.88 o 18 2 0 8401.95 8392.77 402.73 o 19 2 0 3815.80 3731.43 241.90 o 4 3 0 16349.54 18811.29 449.46 o 5 3 0 129555.38 131672.17 807.65 o 6 3 0 82586.07 81331.80 785.30 o 7 3 0 22075.73 23956.63 299.83 o 8 3 0 75480.08 74246.63 551.84 o 9 3 0 23.81 169.89 60.07 o 10 3 0 8428.28 8403.09 201.06 o 11 3 0 14731.00 15590.18 251.98 o 12 3 0 162.88 222.86 63.76 o 13 3 0 4126.35 4247.11 234.10 o 14 3 0 21638.15 22289.96 589.19 o 15 3 0 11039.57 10551.91 506.02 o 16 3 0 18570.48 18834.86 470.23 o 17 3 0 10217.22 10364.94 852.33 o 18 3 0 34607.40 36409.66 952.04 o 1 4 0 4152.00 4879.03 175.76 o 3 4 0 32242.53 33657.23 373.10 o 4 4 0 837.62 703.41 58.77 o 5 4 0 60132.42 58171.46 631.86 o 6 4 0 352.34 640.17 110.76 o 7 4 0 70563.04 72764.20 366.62 o 8 4 0 43752.67 47193.94 475.38 o 9 4 0 100652.33 97447.70 811.07 o 10 4 0 55371.22 55324.54 533.35 o 11 4 0 19955.60 20459.97 311.32 o 12 4 0 28512.87 28448.75 403.34 o 13 4 0 17620.32 17655.05 526.35 o 14 4 0 23682.36 25202.52 971.73 o 15 4 0 235.04 287.64 227.34 o 16 4 0 11164.08 11887.14 413.28 o 17 4 0 648.73 703.64 145.17 o 18 4 0 3834.50 4691.68 745.63 o 1 5 0 218725.42 200874.80 1615.31 o 2 5 0 16547.14 15602.88 195.32 o 3 5 0 31635.05 31443.59 315.68 o 4 5 0 70666.41 75819.72 349.25 o 5 5 0 31094.27 32807.56 296.27 o 6 5 0 62170.98 61106.90 624.51 o 7 5 0 7442.38 7257.77 107.37 o 8 5 0 78922.41 79869.56 542.96 o 9 5 0 8375.71 8314.01 381.46 o 10 5 0 33785.90 35539.07 621.04 o 11 5 0 55567.00 55196.13 505.84 o 12 5 0 25930.52 26337.68 433.08 o 13 5 0 13847.13 14138.59 493.39 o 14 5 0 2850.76 3047.64 360.08 o 15 5 0 20599.80 21277.89 492.81 o 16 5 0 571.46 635.07 151.40 o 17 5 0 3822.06 3502.37 432.10 o 18 5 0 931.06 892.58 244.27 o 0 6 0 227644.95 203665.59 1587.90 o 1 6 0 26561.10 28097.15 571.96 o 2 6 0 159710.59 150805.84 4344.44 o 3 6 0 7890.56 7431.55 140.77 o 4 6 0 22504.23 22097.30 207.24 o 5 6 0 36799.42 35635.28 334.27 o 6 6 0 79269.88 76394.27 351.05 o 7 6 0 6779.69 6155.92 98.15 o 8 6 0 6457.79 6369.04 128.40 o 9 6 0 4085.34 5151.78 179.29 o 10 6 0 7635.48 7711.47 209.04 o 11 6 0 848.61 937.46 116.67 o 12 6 0 3827.45 3619.04 312.74 o 13 6 0 11079.07 11246.31 409.43 o 14 6 0 529.25 642.53 120.63 o 15 6 0 6937.21 6677.86 411.00 o 16 6 0 3710.53 3789.47 312.54 o 17 6 0 16458.55 16980.40 491.56 o 18 6 0 2050.08 1818.19 294.48 o 1 7 0 4167.21 4504.22 85.63 o 2 7 0 14363.69 12980.10 146.87 o 3 7 0 7193.76 9577.67 149.10 o 4 7 0 31836.83 30683.93 275.01 o 5 7 0 1614.07 1966.10 76.73 o 6 7 0 38334.46 37093.79 420.40 o 7 7 0 2054.32 1935.57 64.89 o 8 7 0 57905.96 59449.47 433.27 o 9 7 0 11065.43 11339.90 397.22 o 10 7 0 16778.93 16979.82 259.99 o 11 7 0 4067.43 4381.43 201.04 o 12 7 0 2497.41 2552.67 245.10 o 13 7 0 13780.24 15020.64 405.44 o 14 7 0 1528.09 1513.17 266.39 o 15 7 0 9285.83 8413.74 336.70 o 16 7 0 17.77 216.11 216.70 o 17 7 0 1432.67 1307.22 281.74 o 18 7 0 4.99 91.88 66.80 o 0 8 0 987.24 1321.51 67.45 o 1 8 0 4263.52 3577.01 113.86 o 2 8 0 14996.51 15182.28 170.02 o 3 8 0 13275.20 12318.31 251.22 o 4 8 0 3748.36 3901.28 79.17 o 5 8 0 22368.96 23169.82 271.66 o 6 8 0 4798.28 4526.83 125.27 o 7 8 0 35996.00 36826.64 374.58 o 8 8 0 4101.96 4022.31 175.12 o 9 8 0 9856.24 10222.33 201.25 o 10 8 0 19617.98 17666.22 298.05 o 11 8 0 6778.67 6907.79 246.44 o 12 8 0 7821.17 7429.18 229.75 o 13 8 0 4461.14 4344.34 334.29 o 14 8 0 11508.41 11284.47 732.98 o 15 8 0 1067.34 1009.20 244.55 o 16 8 0 3653.47 2972.54 310.94 o 17 8 0 810.46 718.44 170.70 o 18 8 0 169.12 150.05 84.52 o 1 9 0 11292.53 12800.68 146.94 o 2 9 0 59.27 132.01 18.95 o 3 9 0 37082.08 35120.34 307.58 o 4 9 0 13158.57 12968.47 159.45 o 5 9 0 29125.07 28731.58 331.28 o 6 9 0 1949.25 1719.88 94.96 o 7 9 0 18858.82 20061.28 273.13 o 8 9 0 23465.75 22976.57 312.50 o 9 9 0 3846.92 3852.93 131.41 o 10 9 0 904.01 1091.90 125.01 o 11 9 0 1870.94 1775.90 148.66 o 12 9 0 2635.06 2793.75 179.05 o 13 9 0 533.69 664.57 109.00 o 14 9 0 4621.90 4537.53 166.62 o 15 9 0 673.04 724.07 189.35 o 16 9 0 5256.76 5354.56 204.60 o 17 9 0 193.14 264.61 100.72 o 18 9 0 5441.36 5621.85 413.82 o 0 10 0 26389.32 26536.44 332.46 o 1 10 0 277.21 240.61 36.58 o 2 10 0 106.54 223.72 32.59 o 3 10 0 24112.80 24157.09 223.16 o 4 10 0 47.72 93.99 21.22 o 5 10 0 8554.66 9194.95 101.07 o 6 10 0 13539.97 14339.13 202.17 o 7 10 0 18120.40 18438.48 288.64 o 8 10 0 284.61 336.87 50.70 o 9 10 0 5964.79 5923.58 194.96 o 10 10 0 13488.40 14219.43 203.26 o 11 10 0 2571.67 2271.48 203.95 o 12 10 0 883.54 951.91 127.84 o 13 10 0 6200.05 6371.39 300.52 o 14 10 0 6299.30 5311.48 215.01 o 15 10 0 501.66 591.01 125.57 o 16 10 0 91.51 111.15 67.45 o 17 10 0 796.97 557.82 166.38 o 18 10 0 19.46 35.66 150.44 o 1 11 0 3719.50 4053.47 84.61 o 2 11 0 1301.46 1378.75 44.59 o 3 11 0 457.95 558.84 62.34 o 4 11 0 13771.46 13727.76 129.97 o 5 11 0 1093.61 1296.85 56.72 o 6 11 0 19883.40 21070.08 282.66 o 7 11 0 1112.04 1332.42 126.36 o 8 11 0 28.28 96.75 30.59 o 9 11 0 2818.53 2935.08 137.65 o 10 11 0 1708.21 1769.19 177.91 o 11 11 0 1403.59 1379.81 141.22 o 12 11 0 5083.51 5434.38 240.95 o 13 11 0 4547.42 4562.39 280.97 o 14 11 0 1009.04 1180.23 241.65 o 15 11 0 1282.66 1343.38 239.03 o 16 11 0 1574.81 1217.87 257.43 o 17 11 0 544.87 563.65 178.11 o 18 11 0 1651.20 1234.20 389.45 o 0 12 0 27647.35 25339.55 326.66 o 1 12 0 10874.93 9597.11 87.89 o 2 12 0 16178.13 16963.25 278.74 o 3 12 0 1460.25 1435.90 53.26 o 4 12 0 77139.52 80607.00 442.79 o 5 12 0 786.28 977.20 78.98 o 6 12 0 30944.08 31387.93 388.91 o 7 12 0 21696.66 21853.90 295.04 o 8 12 0 19895.17 19540.04 267.99 o 9 12 0 25599.02 26200.99 367.36 o 10 12 0 27594.54 27235.27 358.87 o 11 12 0 9263.10 8927.02 278.02 o 12 12 0 163.01 133.87 41.20 o 13 12 0 16680.41 17347.44 458.27 o 14 12 0 1123.96 1310.86 303.01 o 15 12 0 6140.28 6110.87 205.70 o 16 12 0 2481.42 1946.58 428.23 o 17 12 0 6369.65 5655.12 436.09 o 1 13 0 21771.05 24370.57 273.39 o 2 13 0 690.31 930.54 101.80 o 3 13 0 4539.00 5109.47 91.60 o 4 13 0 20211.94 21279.12 277.54 o 5 13 0 8757.75 9540.55 157.62 o 6 13 0 14.61 67.88 20.69 o 7 13 0 4648.34 4183.22 133.92 o 8 13 0 5314.91 5982.03 149.71 o 9 13 0 2181.45 1994.60 131.48 o 10 13 0 146.73 185.10 33.62 o 11 13 0 1412.72 1398.03 164.53 o 12 13 0 2912.53 3053.00 296.32 o 13 13 0 247.54 123.19 85.17 o 14 13 0 2637.84 2655.35 323.84 o 15 13 0 1489.45 1656.22 226.41 o 16 13 0 2011.39 1754.83 333.96 o 17 13 0 3033.19 3257.23 442.77 o 0 14 0 33911.78 32257.73 504.45 o 1 14 0 1493.33 1576.63 123.26 o 2 14 0 19674.16 19688.23 262.08 o 3 14 0 11884.15 10767.69 151.46 o 4 14 0 12785.77 11981.50 171.85 o 5 14 0 1905.79 1664.81 108.55 o 6 14 0 7426.11 7956.49 154.77 o 7 14 0 925.89 1577.63 78.25 o 8 14 0 13759.80 13734.46 263.72 o 9 14 0 1700.58 1720.37 156.23 o 10 14 0 416.38 382.78 68.72 o 11 14 0 1691.37 1680.09 218.01 o 12 14 0 1599.82 1745.37 229.16 o 13 14 0 2439.39 2324.11 280.64 o 14 14 0 471.10 443.33 110.00 o 15 14 0 3134.99 2902.14 433.25 o 16 14 0 135.79 141.26 66.50 o 17 14 0 3263.04 3327.30 201.35 o 1 15 0 16558.72 17831.18 234.51 o 2 15 0 345.52 239.95 41.94 o 3 15 0 27245.99 26054.34 261.45 o 4 15 0 376.93 771.70 87.47 o 5 15 0 24017.42 25126.84 337.07 o 6 15 0 4120.80 4458.23 136.43 o 7 15 0 14591.65 14013.60 261.76 o 8 15 0 30280.21 29562.95 339.68 o 9 15 0 15034.63 15302.14 240.31 o 10 15 0 18707.35 20077.08 318.58 o 11 15 0 4789.42 4145.77 439.04 o 12 15 0 16585.64 16355.66 466.90 o 13 15 0 1578.19 1855.97 301.70 o 14 15 0 11817.74 12042.20 357.64 o 15 15 0 3409.68 3403.65 240.05 o 16 15 0 5072.98 4968.46 270.54 o 17 15 0 3247.88 3321.70 368.81 o 0 16 0 100093.39 97568.92 870.58 o 1 16 0 4537.29 3998.07 94.63 o 2 16 0 25769.58 24737.34 428.58 o 3 16 0 3258.31 3311.12 86.69 o 4 16 0 15587.42 14859.93 207.91 o 5 16 0 270.61 423.75 56.05 o 6 16 0 4433.40 5092.19 108.41 o 7 16 0 233.93 254.71 36.73 o 8 16 0 227.47 272.07 43.34 o 9 16 0 1025.84 1132.70 142.88 o 10 16 0 693.29 627.93 89.75 o 11 16 0 355.73 303.85 58.64 o 12 16 0 583.51 543.60 93.26 o 13 16 0 3690.96 4027.89 427.49 o 14 16 0 63.45 114.03 58.44 o 15 16 0 753.84 650.72 192.07 o 16 16 0 1003.76 740.09 195.70 o 17 16 0 5411.35 5598.45 438.36 o 1 17 0 39087.99 39240.63 427.01 o 2 17 0 252.50 336.79 51.38 o 3 17 0 20296.31 19724.18 263.89 o 4 17 0 1904.87 2165.74 71.31 o 5 17 0 7391.99 7128.24 201.45 o 6 17 0 126.12 240.00 40.00 o 7 17 0 6334.56 6631.57 111.09 o 8 17 0 7000.82 6571.05 239.49 o 9 17 0 4.66 78.48 33.74 o 10 17 0 39.13 98.52 33.02 o 11 17 0 1482.43 1550.87 237.30 o 12 17 0 243.03 228.02 71.34 o 13 17 0 366.93 396.85 92.24 o 14 17 0 1976.24 1930.21 346.71 o 15 17 0 3268.13 3527.73 218.08 o 16 17 0 1762.55 1615.30 258.89 o 0 18 0 7208.34 8110.26 210.23 o 1 18 0 178.22 272.75 78.69 o 2 18 0 1775.83 1596.48 50.29 o 3 18 0 6610.46 6216.49 262.42 o 4 18 0 11660.37 11194.68 204.16 o 5 18 0 32271.62 30827.41 305.19 o 6 18 0 2835.95 2965.04 69.43 o 7 18 0 32361.01 32113.73 343.69 o 8 18 0 8568.09 8976.80 263.85 o 9 18 0 26613.60 27105.64 464.58 o 10 18 0 11692.58 11522.48 305.94 o 11 18 0 14037.01 14114.55 386.73 o 12 18 0 5875.58 6105.74 307.08 o 13 18 0 11069.76 11390.74 439.89 o 14 18 0 10391.29 9966.22 370.52 o 15 18 0 4487.57 4369.90 211.27 o 16 18 0 6836.66 7087.35 326.11 o 1 19 0 42775.16 47408.34 583.60 o 2 19 0 12953.10 11612.17 439.93 o 3 19 0 15251.85 14957.61 267.99 o 4 19 0 6976.41 6239.34 288.27 o 5 19 0 15154.93 14750.64 222.14 o 6 19 0 26878.95 25645.68 356.47 o 7 19 0 148.47 236.09 46.33 o 8 19 0 14122.69 14125.00 314.73 o 9 19 0 534.50 445.84 67.24 o 10 19 0 5100.44 4709.32 219.29 o 11 19 0 2530.42 2512.41 270.86 o 12 19 0 54.32 51.47 28.19 o 13 19 0 1858.92 2177.79 256.67 o 14 19 0 2003.21 1750.25 287.02 o 15 19 0 3212.27 3380.07 218.31 o 16 19 0 3849.76 3626.78 245.43 o 0 20 0 67836.28 70110.51 1264.79 o 1 20 0 740.67 670.54 127.57 o 2 20 0 65390.39 63639.61 528.03 o 3 20 0 9466.03 8299.42 141.85 o 4 20 0 35316.25 36096.13 520.48 o 5 20 0 2625.43 2610.16 93.49 o 6 20 0 5144.37 4493.99 275.51 o 7 20 0 9480.83 9872.04 257.32 o 8 20 0 1126.34 940.91 115.26 o 9 20 0 5756.83 5979.80 274.31 o 10 20 0 1689.20 1692.49 171.50 o 11 20 0 489.95 540.50 93.34 o 12 20 0 3608.10 3591.08 202.67 o 13 20 0 0.27 79.01 121.29 o 14 20 0 4941.84 5146.87 379.23 o 15 20 0 2485.51 1957.91 405.50 o 1 21 0 4618.99 4897.02 78.13 o 2 21 0 6161.00 5892.52 157.00 o 3 21 0 4838.79 4423.00 87.44 o 4 21 0 23944.03 23303.27 439.03 o 5 21 0 1225.91 972.91 115.99 o 6 21 0 46051.36 47186.31 552.29 o 7 21 0 4812.58 4397.47 169.21 o 8 21 0 20714.90 22493.89 347.44 o 9 21 0 34644.79 33963.97 572.26 o 10 21 0 30233.99 31411.58 541.11 o 11 21 0 23858.77 23866.19 1020.83 o 12 21 0 12348.22 12365.49 554.68 o 13 21 0 24772.45 25891.80 689.42 o 14 21 0 9068.86 8821.25 247.51 o 15 21 0 12218.96 12388.94 429.79 o 0 22 0 64657.18 63141.63 838.66 o 1 22 0 2620.88 2638.33 78.31 o 2 22 0 27734.85 27173.13 347.14 o 3 22 0 14869.65 14117.51 335.21 o 4 22 0 30861.23 31465.19 635.91 o 5 22 0 16493.74 16598.36 295.41 o 6 22 0 5600.91 5146.02 207.32 o 7 22 0 23364.65 23061.38 751.22 o 8 22 0 19.89 67.11 39.35 o 9 22 0 4897.15 4663.47 116.15 o 10 22 0 1449.71 1624.23 226.85 o 11 22 0 2065.21 1897.05 307.67 o 12 22 0 8302.83 8933.57 377.77 o 13 22 0 617.03 633.01 108.96 o 14 22 0 6455.34 6627.89 256.67 o 15 22 0 2280.11 1767.44 398.16 o 1 23 0 44040.82 45402.95 547.02 o 2 23 0 3327.88 3726.96 149.86 o 3 23 0 46756.11 45079.48 483.75 o 4 23 0 37822.32 36510.83 436.83 o 5 23 0 14220.67 12648.44 969.65 o 6 23 0 22018.39 21655.72 389.03 o 7 23 0 12092.94 11801.77 270.11 o 8 23 0 17583.09 17527.93 309.87 o 9 23 0 175.07 75.76 48.45 o 10 23 0 4475.82 3768.54 479.57 o 11 23 0 592.66 505.48 102.34 o 12 23 0 28.88 104.84 69.62 o 13 23 0 7908.65 7726.12 205.51 o 14 23 0 1326.24 1088.71 235.55 o 0 24 0 6487.74 5683.18 206.83 o 1 24 0 3867.49 3386.78 260.90 o 2 24 0 3966.99 3759.66 93.20 o 3 24 0 26923.41 27659.20 513.38 o 4 24 0 998.35 1051.17 118.12 o 5 24 0 68473.31 66952.29 788.68 o 6 24 0 3557.72 3116.27 180.48 o 7 24 0 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