#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/54/2015404.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_2015404_Fobs loop_ _publ_author_name 'Ben Zarkouna, Emna' 'Driss, Ahmed' 'F\'erid, Mokhtar' _publ_section_title ; Pr\'eparation et \'etude structurale de NH~4~Gd(PO~3~)~4~ et NH~4~GdP~4~O~12~ ; _journal_coeditor_code BC3007 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i64 _journal_page_last i66 _journal_volume 62 _journal_year 2006 _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 110.830 _cell_angle_gamma 90.000 _cell_length_a 7.8650 _cell_length_b 12.5990 _cell_length_c 10.5350 _exptl_crystal_F_000 924.00 _reflns_d_resolution_high 0.7835 _[local]_cod_data_source_file bc3007IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ferid3 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.63 _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 2 0 0 54254.32 56500.13 341.69 o 4 0 0 73518.59 77180.66 569.62 o 6 0 0 9789.46 10093.54 254.81 o 8 0 0 6861.26 7014.66 274.46 o 1 1 0 5794.44 6382.91 193.87 o 3 1 0 15903.29 16000.22 151.35 o 5 1 0 9336.55 9559.36 156.43 o 7 1 0 32176.88 32471.49 640.40 o 9 1 0 3665.94 3997.47 157.97 o 0 2 0 6717.35 6737.57 75.24 o 2 2 0 26887.17 28167.86 233.87 o 4 2 0 47.29 88.71 14.01 o 6 2 0 113.66 138.86 20.30 o 8 2 0 894.64 850.05 80.25 o 1 3 0 1021.33 866.30 39.12 o 3 3 0 17122.36 19222.43 235.49 o 5 3 0 15148.35 15812.26 280.92 o 7 3 0 3437.78 3380.85 164.42 o 9 3 0 11379.83 11567.42 368.43 o 0 4 0 9398.65 8237.13 118.45 o 2 4 0 112520.84 113304.28 555.15 o 4 4 0 17248.01 17233.02 261.75 o 6 4 0 21873.65 21859.10 374.57 o 8 4 0 14052.35 13166.85 358.94 o 1 5 0 18012.88 16233.41 192.30 o 3 5 0 21340.32 21909.75 268.88 o 5 5 0 41328.57 41027.96 468.67 o 7 5 0 2478.29 2794.36 149.17 o 0 6 0 10185.75 9685.15 159.21 o 2 6 0 6363.58 6857.86 143.95 o 4 6 0 1205.61 1178.94 74.01 o 6 6 0 44.54 130.53 44.25 o 1 7 0 8727.66 8899.05 167.56 o 3 7 0 4132.11 3875.66 126.62 o 5 7 0 3548.38 3649.60 145.54 o 7 7 0 6619.55 6617.62 236.37 o 0 8 0 32875.28 31696.30 342.96 o 2 8 0 12984.98 12740.81 221.54 o 4 8 0 9298.64 9304.46 222.16 o 6 8 0 11240.26 11128.96 288.69 o 8 8 0 13751.40 13576.71 385.80 o 1 9 0 39611.14 37806.49 409.67 o 3 9 0 28348.36 27649.87 374.01 o 5 9 0 11744.44 11804.92 283.22 o 7 9 0 11270.29 11121.74 322.59 o 0 10 0 1827.15 2005.41 98.68 o 2 10 0 299.36 300.13 36.55 o 4 10 0 721.78 793.91 76.59 o 6 10 0 2340.24 2345.67 143.83 o 1 11 0 6121.51 6587.65 189.73 o 3 11 0 6944.05 6471.42 202.48 o 5 11 0 6074.25 6278.33 228.28 o 0 12 0 5117.19 5354.86 183.93 o 2 12 0 2167.40 2304.17 120.65 o 4 12 0 8939.07 8683.96 261.07 o 6 12 0 6922.79 7507.34 272.03 o 1 13 0 13015.92 13091.55 309.14 o 3 13 0 18571.05 19081.13 379.77 o 5 13 0 8496.53 8584.65 291.04 o 0 14 0 7448.16 7635.66 253.52 o 2 14 0 2778.70 2937.45 156.10 o 4 14 0 6592.86 6833.88 260.33 o 1 15 0 3108.36 3124.72 167.94 o 0 16 0 8007.07 9071.12 300.27 o -9 1 1 6864.65 7159.28 289.13 o -7 1 1 20207.67 20723.16 282.34 o -5 1 1 17943.70 18465.76 514.24 o -3 1 1 24916.58 25777.50 331.15 o -1 1 1 29690.08 32365.54 600.58 o 1 1 1 19868.57 21247.93 256.70 o 3 1 1 25628.73 28255.67 213.69 o 5 1 1 2519.25 2484.23 116.93 o 7 1 1 1207.33 1264.78 129.47 o 9 1 1 872.69 874.48 59.25 o -8 2 1 5717.59 6049.57 236.61 o -6 2 1 5470.52 5698.51 183.36 o -4 2 1 19090.13 20334.73 273.98 o -2 2 1 15067.21 15189.71 167.99 o 0 2 1 67045.09 61912.25 1279.32 o 2 2 1 30662.14 31034.70 258.71 o 4 2 1 51686.28 54432.71 485.30 o 6 2 1 37626.09 38131.17 513.28 o 8 2 1 27035.69 27998.39 541.60 o -9 3 1 7765.69 7465.85 297.62 o -7 3 1 13676.16 13837.88 322.25 o -5 3 1 25411.89 26168.14 357.79 o -3 3 1 47641.39 48792.34 378.99 o -1 3 1 11759.06 11349.53 130.05 o 1 3 1 49318.45 49638.17 298.37 o 3 3 1 5067.09 4643.07 120.13 o 5 3 1 13108.83 13308.44 267.29 o 7 3 1 6094.64 6310.83 228.58 o -8 4 1 1760.14 1956.31 135.83 o -6 4 1 9938.26 10547.95 254.55 o -4 4 1 1727.89 1762.35 83.47 o -2 4 1 1782.35 1671.80 63.61 o 0 4 1 1212.96 1221.19 71.10 o 2 4 1 339.53 336.00 29.46 o 4 4 1 2726.23 2679.98 108.23 o 6 4 1 3211.48 3343.69 157.28 o 8 4 1 279.48 334.61 38.37 o -9 5 1 9368.71 9261.85 327.66 o -7 5 1 19350.08 18648.02 382.11 o -5 5 1 29347.00 29613.83 393.51 o -3 5 1 4814.68 4628.23 123.07 o -1 5 1 17910.70 16759.52 196.05 o 1 5 1 72.61 122.63 13.40 o 3 5 1 11663.87 11886.98 203.42 o 5 5 1 1138.28 1135.72 90.05 o 7 5 1 1575.46 1607.16 118.12 o -8 6 1 16147.83 15926.97 394.16 o -6 6 1 16058.53 15599.76 321.80 o -4 6 1 23549.89 23441.55 322.52 o -2 6 1 91545.20 91093.49 550.39 o 0 6 1 22456.41 21369.69 169.55 o 2 6 1 40298.03 38694.04 354.88 o 4 6 1 6218.72 6091.43 168.88 o 6 6 1 22911.80 22702.32 403.00 o 8 6 1 9169.49 9393.69 319.67 o -7 7 1 1986.17 1943.19 128.75 o -5 7 1 8723.21 8919.50 227.70 o -3 7 1 1201.65 1023.50 64.46 o -1 7 1 36514.76 35513.24 342.11 o 1 7 1 23831.75 23338.52 279.77 o 3 7 1 56241.04 54883.43 492.50 o 5 7 1 29563.09 29339.70 428.36 o 7 7 1 16898.73 16189.37 380.70 o -8 8 1 7538.68 7355.70 279.76 o -6 8 1 1707.17 1679.69 113.67 o -4 8 1 4986.57 4785.34 159.33 o -2 8 1 4991.34 4880.32 137.42 o 0 8 1 39.49 49.64 13.80 o 2 8 1 5054.57 4879.03 139.65 o 4 8 1 2059.32 1975.70 108.46 o 6 8 1 2556.30 2468.16 141.44 o -7 9 1 2849.01 2903.94 170.76 o -5 9 1 880.73 974.06 85.74 o -3 9 1 8194.47 8179.66 203.05 o -1 9 1 669.77 664.40 59.33 o 1 9 1 34780.91 34347.10 392.38 o 3 9 1 4799.84 4450.75 153.95 o 5 9 1 14807.30 15011.84 326.68 o 7 9 1 2751.74 2632.97 167.88 o -6 10 1 26525.16 27589.93 485.78 o -4 10 1 32148.73 31879.50 449.87 o -2 10 1 34584.73 33546.83 415.91 o 0 10 1 40032.46 39184.15 313.62 o 2 10 1 3745.52 3749.30 141.31 o 4 10 1 13611.37 13820.75 302.72 o 6 10 1 369.44 376.27 38.17 o -7 11 1 9599.66 9096.10 311.53 o -5 11 1 2568.40 2424.73 139.20 o -3 11 1 13693.01 13791.11 293.40 o -1 11 1 850.56 954.39 79.85 o 1 11 1 23214.45 23440.12 367.66 o 3 11 1 15425.16 14783.45 311.35 o 5 11 1 19374.65 19359.18 402.06 o -6 12 1 2076.67 2179.87 151.91 o -4 12 1 2064.60 2252.90 132.01 o -2 12 1 345.84 336.68 29.04 o 0 12 1 5480.73 5620.27 135.10 o 2 12 1 19.11 42.43 30.25 o 4 12 1 4480.84 4557.19 190.82 o -5 13 1 2026.52 2150.12 146.42 o -3 13 1 281.20 340.51 32.89 o -1 13 1 7382.42 7098.04 226.81 o 1 13 1 41.66 86.07 43.44 o 3 13 1 8752.17 8758.35 265.68 o 5 13 1 3186.01 3365.41 184.63 o -4 14 1 17850.97 17990.84 412.44 o -2 14 1 15124.72 15685.04 362.57 o 0 14 1 8833.71 9462.40 195.71 o 2 14 1 8566.72 8782.57 273.98 o 4 14 1 412.15 430.09 49.95 o -3 15 1 2396.39 2523.41 158.87 o -1 15 1 16004.07 17238.86 390.46 o 1 15 1 4169.50 4301.72 202.74 o 3 15 1 13406.41 13368.70 365.52 o 0 16 1 946.16 1082.95 70.54 o -8 0 2 21311.31 20769.31 442.80 o -6 0 2 24306.88 24951.94 386.33 o -4 0 2 38757.76 42677.77 397.68 o -2 0 2 62229.38 61454.80 363.22 o 0 0 2 247.14 329.14 25.10 o 2 0 2 11031.59 10786.83 170.23 o 4 0 2 22809.46 23061.26 331.03 o 6 0 2 27583.10 28186.40 459.93 o 8 0 2 23133.73 24156.64 514.94 o -9 1 2 18518.75 19295.95 325.63 o -7 1 2 2436.93 2532.13 294.76 o -5 1 2 9492.44 9439.65 184.08 o -3 1 2 34141.58 35211.23 222.90 o -1 1 2 32256.92 32902.07 567.72 o 1 1 2 116577.25 124280.31 357.70 o 3 1 2 15223.57 16411.36 431.21 o 5 1 2 49877.93 50972.11 399.60 o 7 1 2 403.81 475.06 37.34 o -8 2 2 791.03 790.67 76.59 o -6 2 2 3329.08 3513.81 142.31 o -4 2 2 533.79 639.65 49.38 o -2 2 2 37408.46 39397.50 286.69 o 0 2 2 162.02 172.14 11.55 o 2 2 2 1905.22 2480.46 79.32 o 8 2 2 345.19 396.97 42.64 o -9 3 2 65.35 59.07 48.31 o -7 3 2 17888.20 17419.16 358.19 o -5 3 2 19591.73 19690.29 306.01 o -3 3 2 8444.13 7469.13 145.14 o -1 3 2 125964.77 118989.64 510.66 o 1 3 2 30814.20 30235.70 248.02 o 3 3 2 79772.01 81598.16 549.74 o 5 3 2 691.10 791.54 75.98 o 7 3 2 14056.08 14194.48 355.06 o -8 4 2 15306.14 15092.26 376.46 o -6 4 2 26086.23 26807.91 402.66 o -4 4 2 66488.66 67490.14 525.07 o -2 4 2 26472.86 26747.72 255.06 o 0 4 2 41863.46 40000.70 749.67 o 2 4 2 12432.33 11701.17 178.43 o 4 4 2 10179.05 9822.38 211.06 o 6 4 2 18739.53 18472.83 367.43 o 8 4 2 11173.53 11451.35 356.54 o -9 5 2 5329.18 5062.54 240.26 o -7 5 2 19763.95 19609.87 382.19 o -5 5 2 6659.96 7119.40 192.75 o -3 5 2 3801.14 3421.14 105.88 o -1 5 2 11542.51 10828.41 161.37 o 1 5 2 21300.25 22320.33 243.29 o 3 5 2 27839.03 26748.24 321.49 o 5 5 2 793.27 915.53 74.77 o 7 5 2 16369.04 16057.05 377.31 o -8 6 2 38.84 85.87 40.40 o -6 6 2 563.44 561.83 55.25 o -4 6 2 4592.09 4603.67 140.39 o -2 6 2 51.62 31.67 22.13 o 0 6 2 13785.67 13123.87 136.56 o 2 6 2 4616.56 4147.15 117.81 o 4 6 2 1828.82 1792.75 98.48 o 8 6 2 128.82 119.98 60.09 o -7 7 2 2673.72 2845.85 155.50 o -5 7 2 7682.11 7634.90 207.56 o -3 7 2 25216.06 24556.49 317.13 o -1 7 2 7695.00 7525.68 157.32 o 1 7 2 21641.37 21415.15 276.20 o 3 7 2 1623.16 1841.09 88.90 o 5 7 2 11281.13 11493.94 272.29 o -8 8 2 4053.38 3783.31 199.45 o -6 8 2 14373.09 14193.07 316.52 o -4 8 2 10242.34 10403.07 230.70 o -2 8 2 46232.58 44908.79 432.18 o 0 8 2 21089.58 19855.63 196.60 o 2 8 2 27342.70 25864.84 338.05 o 4 8 2 43128.50 42184.18 498.56 o 6 8 2 14548.46 14501.84 348.29 o -7 9 2 9165.87 8497.31 277.63 o -5 9 2 8196.62 7812.82 229.80 o -3 9 2 8200.46 7999.35 198.33 o -1 9 2 5314.54 5025.04 150.90 o 1 9 2 4314.04 4109.14 139.85 o 3 9 2 3653.37 3698.72 142.50 o 5 9 2 9855.00 10092.91 273.27 o 7 9 2 5148.83 4912.26 229.39 o -4 10 2 3559.48 3185.70 143.67 o -2 10 2 9478.75 9330.27 218.70 o 0 10 2 2162.40 2290.01 105.94 o 2 10 2 3758.11 3820.22 147.00 o 4 10 2 1223.70 1137.57 91.46 o 6 10 2 1142.07 1126.54 111.96 o -7 11 2 3196.94 3288.93 191.14 o -5 11 2 1315.17 1263.22 108.74 o -3 11 2 262.48 297.46 25.18 o -1 11 2 86.02 94.40 44.66 o 1 11 2 3181.08 3342.93 142.20 o 3 11 2 495.35 552.42 57.48 o 5 11 2 618.58 782.16 75.15 o -6 12 2 9495.99 9878.78 306.66 o -4 12 2 24464.40 23861.25 432.99 o -2 12 2 22197.04 22632.47 384.96 o 0 12 2 28033.39 28799.30 308.75 o 2 12 2 23180.59 23261.74 405.00 o 4 12 2 11127.70 10558.92 292.90 o -5 13 2 12522.92 12762.42 351.64 o -3 13 2 7766.67 7910.41 248.50 o -1 13 2 9958.23 10128.89 273.72 o 1 13 2 12098.20 12095.00 297.47 o 3 13 2 5230.28 5173.91 213.17 o -4 14 2 33.60 91.35 22.94 o 0 14 2 616.62 711.50 48.59 o 2 14 2 1948.94 1812.09 132.79 o -1 15 2 979.51 898.41 80.25 o 1 15 2 583.23 626.14 58.09 o -9 1 3 5942.39 6323.33 187.92 o -7 1 3 1582.89 1562.37 76.55 o -5 1 3 5504.38 5314.66 110.95 o -3 1 3 102.11 187.70 22.03 o -1 1 3 10158.18 10731.08 105.13 o 1 1 3 9197.19 8607.54 197.10 o 3 1 3 11846.16 12055.77 159.86 o 5 1 3 26835.52 28048.46 307.73 o 7 1 3 13819.52 13625.58 261.09 o -8 2 3 29186.63 29676.12 520.03 o -6 2 3 36068.35 35501.48 458.92 o -4 2 3 56870.67 60401.25 487.46 o -2 2 3 59115.44 59724.15 391.01 o 0 2 3 24602.94 24292.17 155.20 o 2 2 3 48594.51 48219.18 375.75 o 4 2 3 10719.88 11022.75 234.87 o 6 2 3 10462.62 11091.84 296.82 o 8 2 3 2756.02 2856.54 182.12 o -9 3 3 10171.29 10460.95 336.64 o -7 3 3 9765.32 9525.47 262.90 o -5 3 3 18585.48 19489.43 306.39 o -3 3 3 33761.36 35915.49 333.69 o -1 3 3 36869.76 36063.46 282.41 o 1 3 3 35753.97 36381.00 300.82 o 3 3 3 8420.73 8426.34 177.11 o 5 3 3 11412.83 12111.42 279.60 o 7 3 3 6008.50 6183.57 243.97 o -8 4 3 496.49 599.72 51.99 o -6 4 3 2431.82 2350.44 120.54 o -4 4 3 826.56 880.56 64.23 o -2 4 3 312.47 319.11 30.47 o 0 4 3 8006.28 8716.17 102.72 o 2 4 3 7232.64 6875.83 147.40 o 4 4 3 2357.48 2305.19 108.53 o 6 4 3 4243.17 4227.17 181.87 o -7 5 3 897.48 1024.67 95.70 o -5 5 3 169.99 185.57 22.94 o -3 5 3 11688.35 11745.84 198.85 o -1 5 3 29678.26 30409.32 290.94 o 1 5 3 23415.06 23295.79 264.72 o 3 5 3 23546.86 23069.32 309.83 o 5 5 3 3609.16 3808.72 158.37 o 7 5 3 10776.75 10719.48 321.68 o -8 6 3 6297.84 6093.92 246.28 o -6 6 3 33064.17 31527.45 452.48 o -4 6 3 31986.83 31639.34 379.00 o -2 6 3 15163.72 13944.28 214.77 o 0 6 3 40161.46 37837.20 249.29 o 2 6 3 9795.51 9521.24 189.09 o 4 6 3 50415.84 49199.41 523.48 o 6 6 3 9228.92 8713.09 260.97 o -7 7 3 34820.95 35349.66 539.44 o -5 7 3 13209.11 13053.08 277.83 o -3 7 3 47429.50 46400.49 450.40 o -1 7 3 19422.41 19324.86 262.47 o 1 7 3 12853.62 12219.48 217.27 o 3 7 3 16556.59 15778.36 276.46 o 5 7 3 865.01 828.54 75.17 o 7 7 3 11159.37 10837.96 328.22 o -8 8 3 987.80 907.16 90.61 o -6 8 3 25.21 0.00 32.28 o -4 8 3 16.36 -14.62 28.22 o -2 8 3 12.79 11.77 20.10 o 0 8 3 4030.01 4204.84 94.41 o 2 8 3 341.42 396.21 40.21 o 4 8 3 10366.58 9999.78 250.26 o 6 8 3 596.44 581.28 50.57 o -7 9 3 1220.73 1160.20 97.34 o -5 9 3 5876.17 6177.94 203.89 o -3 9 3 2910.30 3146.40 128.35 o -1 9 3 8756.71 8539.12 199.20 o 1 9 3 10944.04 10955.31 231.55 o 3 9 3 1237.70 1362.95 92.69 o 5 9 3 5978.07 6183.15 225.00 o -6 10 3 7908.24 7788.99 261.83 o -4 10 3 8395.50 8338.25 232.94 o -2 10 3 12018.54 12246.97 253.91 o 0 10 3 4145.19 4415.13 162.60 o 2 10 3 31930.50 31757.87 434.73 o 4 10 3 13358.77 12327.96 304.02 o 6 10 3 32802.99 33304.14 576.28 o -7 11 3 3672.53 3731.25 194.48 o -5 11 3 28335.24 29592.77 489.84 o -3 11 3 10934.24 10686.76 263.32 o -1 11 3 40328.04 39335.39 491.72 o 1 11 3 21214.71 21165.02 365.15 o 3 11 3 3093.10 3148.24 151.50 o 5 11 3 7464.62 7455.42 261.38 o -6 12 3 1177.35 1049.95 104.85 o -4 12 3 1035.33 993.02 96.72 o -2 12 3 4454.81 4486.26 174.98 o 0 12 3 150.54 154.46 22.43 o 2 12 3 5672.04 5808.10 205.16 o 4 12 3 594.63 656.82 68.44 o -5 13 3 2069.03 2224.04 147.24 o -3 13 3 12938.61 13289.54 324.32 o -1 13 3 3937.47 4189.26 176.07 o 1 13 3 1975.66 1888.19 131.59 o 3 13 3 1233.93 1348.56 111.16 o -4 14 3 7693.06 8044.22 280.42 o -2 14 3 3767.13 3894.64 184.15 o 0 14 3 10404.40 11002.72 215.45 o 2 14 3 7147.84 7168.16 258.85 o -3 15 3 10396.00 10741.87 323.23 o -1 15 3 4950.58 5424.50 227.13 o 1 15 3 7844.28 8068.49 286.36 o -10 0 4 1489.37 1491.26 141.06 o -8 0 4 41372.25 41923.75 617.62 o -6 0 4 20720.86 21234.15 355.13 o -4 0 4 72310.24 72240.44 553.48 o -2 0 4 26547.06 25331.29 268.98 o 0 0 4 31799.63 30515.40 213.43 o 2 0 4 126473.23 129529.23 772.56 o 4 0 4 22037.70 22324.58 370.17 o 6 0 4 34572.13 36033.47 577.58 o -9 1 4 3707.65 3873.41 170.29 o -7 1 4 6909.00 7141.27 173.93 o -5 1 4 29215.38 30072.36 273.64 o -3 1 4 23131.20 25582.44 364.67 o -1 1 4 28676.41 28202.31 305.69 o 1 1 4 9348.65 9657.39 112.44 o 3 1 4 12000.48 11958.41 171.80 o 5 1 4 2353.75 2423.16 96.34 o 7 1 4 5564.46 5710.69 172.54 o -8 2 4 3158.88 3479.17 176.36 o -6 2 4 6337.70 6007.22 188.29 o -4 2 4 4441.51 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