#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236884.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_2236884_Fobs loop_ _publ_author_name 'Ennajeh, Ines' 'Hamza, Hamadi' 'Zid, Mohamed Faouzi' 'Driss, Ahmed' _publ_section_title ; Li~0.17~Na~5.83~Mo~11~O~36~ ; _journal_coeditor_code HB6937 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i88 _journal_volume 68 _journal_year 2012 _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 90.162 _cell_angle_gamma 90.000 _cell_length_a 7.2250 _cell_length_b 17.8633 _cell_length_c 22.0860 _exptl_crystal_F_000 3258.56 _reflns_d_resolution_high 0.7768 _[local]_cod_data_source_file hb6937Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ines8 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1863.82 _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 20180.35 22577.38 149.10 o 4 0 0 818641.56 852359.81 7949.38 o 6 0 0 1166.27 1492.64 68.15 o 8 0 0 119722.96 114072.64 2262.19 o 1 1 0 247145.64 273677.97 8432.54 o 3 1 0 144420.44 148791.50 2563.96 o 5 1 0 3851.68 5644.20 197.55 o 7 1 0 19549.45 19373.46 216.14 o 9 1 0 73662.60 64517.36 546.73 o 0 2 0 3058.47 3070.23 58.58 o 2 2 0 635641.81 683193.00 36185.51 o 4 2 0 502.50 1014.54 344.23 o 6 2 0 58085.96 57607.25 2509.42 o 8 2 0 1190.67 2244.66 308.57 o 1 3 0 1697.95 3385.90 52.09 o 3 3 0 339633.66 377607.63 12863.09 o 5 3 0 161832.52 165479.16 4539.69 o 7 3 0 126047.45 127166.27 2958.91 o 9 3 0 55301.64 48620.32 1132.11 o 0 4 0 753012.69 614363.00 6368.67 o 2 4 0 12518.30 13840.01 128.43 o 4 4 0 119300.59 129500.15 1668.96 o 6 4 0 2844.15 2805.94 210.35 o 8 4 0 63233.21 61108.02 2550.64 o 1 5 0 495527.44 509447.28 14534.79 o 3 5 0 215352.56 250857.86 13808.25 o 5 5 0 63042.64 67856.05 834.41 o 7 5 0 21922.18 21830.95 534.33 o 0 6 0 24132.49 19967.35 256.28 o 2 6 0 2001971.13 2201058.50 134616.94 o 4 6 0 12110.17 12152.12 172.17 o 6 6 0 18200.10 18356.23 260.24 o 8 6 0 575.54 1081.08 133.94 o 1 7 0 190939.97 173378.25 1155.89 o 3 7 0 31263.74 32777.77 578.83 o 5 7 0 179108.14 185616.73 5878.34 o 7 7 0 28314.33 27973.05 1484.66 o 0 8 0 5574.14 6385.60 172.06 o 2 8 0 81.88 461.79 142.44 o 4 8 0 5546.16 5842.00 131.57 o 6 8 0 1577.46 1998.41 102.59 o 8 8 0 688.30 925.86 141.61 o 1 9 0 40633.96 34164.75 454.54 o 3 9 0 99050.23 97680.84 2239.04 o 5 9 0 98442.66 102001.49 1671.29 o 7 9 0 162448.92 168476.31 6826.08 o 0 10 0 24128.00 21040.81 335.89 o 2 10 0 882060.13 914823.50 50110.59 o 4 10 0 16304.69 16160.96 1049.50 o 6 10 0 4861.16 5105.99 440.92 o 8 10 0 2367.59 2251.85 164.99 o 1 11 0 134179.42 118801.66 2675.34 o 3 11 0 23219.89 23906.47 1054.95 o 5 11 0 89.82 427.76 73.56 o 7 11 0 10998.17 12002.00 855.43 o 0 12 0 1537924.25 1432607.00 16016.56 o 2 12 0 22306.79 20046.28 1252.96 o 4 12 0 211304.16 211985.44 14959.83 o 6 12 0 3712.67 4253.70 683.42 o 1 13 0 3383.57 3820.65 125.04 o 3 13 0 46591.85 45162.23 1332.18 o 5 13 0 38856.95 40316.78 1420.32 o 7 13 0 68695.71 66871.42 1662.77 o 0 14 0 358.64 593.45 50.43 o 2 14 0 835.90 1138.42 60.49 o 4 14 0 367.39 518.07 49.83 o 6 14 0 28775.91 30109.41 423.06 o 1 15 0 12595.96 13296.30 242.06 o 3 15 0 109235.78 106487.36 3139.47 o 5 15 0 45694.23 47100.70 2769.23 o 0 16 0 412248.63 398790.78 2100.97 o 2 16 0 20415.14 20206.78 631.30 o 4 16 0 53582.91 53464.89 3233.91 o 6 16 0 10382.81 11056.30 1329.34 o 1 17 0 44924.23 44569.72 591.38 o 3 17 0 40429.41 38985.66 633.30 o 5 17 0 2586.11 2716.78 129.24 o 0 18 0 21184.50 19733.70 469.97 o 2 18 0 104749.24 102296.95 1122.09 o 4 18 0 12492.58 11292.28 1114.89 o 1 19 0 7.00 555.85 313.91 o 3 19 0 28174.50 30000.54 436.53 o 5 19 0 59882.70 58522.30 3469.55 o 0 20 0 121834.12 119687.05 1229.40 o 2 20 0 175.54 492.13 159.35 o 4 20 0 13708.17 12066.40 947.09 o 1 21 0 24913.29 27136.63 462.91 o 3 21 0 430.24 895.52 101.56 o 0 22 0 15168.00 21426.86 545.41 o 2 22 0 190309.03 196154.45 5576.64 o -9 1 1 61439.04 55395.03 912.96 o -7 1 1 327.83 453.45 38.17 o -5 1 1 12632.72 14151.17 137.45 o -3 1 1 52462.78 52105.88 365.42 o -1 1 1 105039.66 123248.62 1262.30 o 1 1 1 223656.89 247255.92 9756.47 o 3 1 1 70989.71 72818.23 823.50 o 5 1 1 343.47 2024.30 899.02 o 7 1 1 242.16 352.66 19.38 o 9 1 1 24678.66 22805.55 289.45 o -8 2 1 1007.47 1280.27 73.95 o -6 2 1 348208.13 349157.94 19101.76 o -4 2 1 1631.49 2700.22 335.50 o -2 2 1 367193.25 419909.25 4477.93 o 0 2 1 8727.45 6822.63 183.68 o 2 2 1 165913.47 194025.31 2616.59 o 4 2 1 1343.39 2099.10 158.26 o 6 2 1 219178.58 225128.16 13739.96 o 8 2 1 6264.48 5494.48 343.63 o -9 3 1 12441.98 11505.72 282.27 o -7 3 1 49778.10 49653.17 1129.96 o -5 3 1 102411.39 105424.60 1352.38 o -3 3 1 230680.23 257879.89 3886.75 o -1 3 1 19762.92 18884.93 360.05 o 1 3 1 28330.68 27865.51 1015.31 o 3 3 1 72416.84 78181.74 358.79 o 5 3 1 8714.49 10873.86 311.21 o 7 3 1 19651.90 19735.46 291.27 o 9 3 1 868.16 787.70 48.16 o -8 4 1 109059.25 104231.62 3951.41 o -6 4 1 271.26 497.80 53.64 o -4 4 1 309446.88 355807.31 6641.80 o -2 4 1 19316.91 18722.14 150.93 o 0 4 1 14796.60 12678.79 116.85 o 2 4 1 15980.57 15809.60 863.09 o 4 4 1 159530.08 173649.67 4222.15 o 6 4 1 7812.98 7459.69 166.39 o 8 4 1 40632.11 39342.67 1201.17 o -7 5 1 26027.59 25195.74 431.10 o -5 5 1 29008.14 30248.50 332.57 o -3 5 1 66073.54 72751.74 701.61 o -1 5 1 438571.72 425215.03 18686.22 o 1 5 1 170278.84 180256.20 5011.42 o 3 5 1 255554.13 287886.13 6696.85 o 5 5 1 5897.38 6568.02 143.60 o 7 5 1 936.36 1483.43 127.78 o -8 6 1 216.08 636.54 222.32 o -6 6 1 10863.84 11562.05 371.68 o -4 6 1 7919.41 8501.19 148.58 o -2 6 1 8167.18 7430.30 308.07 o 0 6 1 30955.68 25589.29 202.29 o 2 6 1 5559.04 5223.19 117.64 o 4 6 1 15651.55 16012.15 232.92 o 6 6 1 33077.62 32648.46 830.74 o 8 6 1 237.49 599.30 35.94 o -7 7 1 8241.65 8681.26 208.94 o -5 7 1 57892.00 61207.01 1369.15 o -3 7 1 31636.72 31087.19 255.49 o -1 7 1 71668.62 60206.25 1778.63 o 1 7 1 141933.78 123914.47 6026.49 o 3 7 1 2756.51 3703.74 304.29 o 5 7 1 65116.52 68768.13 1149.34 o 7 7 1 34781.48 34822.59 1464.07 o -8 8 1 110536.56 107888.63 6739.17 o -6 8 1 1273.00 1490.05 110.13 o -4 8 1 439881.31 472046.81 30344.69 o -2 8 1 1185.18 1837.53 204.83 o 0 8 1 1430.26 1435.07 61.73 o 2 8 1 15.00 635.12 295.97 o 4 8 1 354473.03 389508.63 15864.39 o 6 8 1 142.51 606.80 245.97 o 8 8 1 81606.14 80198.48 2840.51 o -7 9 1 82117.49 82652.45 2734.67 o -5 9 1 21547.55 22800.75 288.81 o -3 9 1 80160.38 77907.75 1165.52 o -1 9 1 52917.10 44782.90 1176.38 o 1 9 1 23678.47 20253.10 1199.69 o 3 9 1 1425.98 2835.09 90.54 o 5 9 1 69323.53 69737.50 1045.11 o 7 9 1 5336.53 7347.60 622.45 o -8 10 1 224.06 692.93 155.66 o -6 10 1 83895.63 86202.20 3968.99 o -4 10 1 7548.12 7629.53 406.52 o -2 10 1 40536.48 37508.55 2049.60 o 0 10 1 38693.85 34183.80 862.90 o 2 10 1 11940.92 11360.42 174.39 o 4 10 1 18177.90 18070.59 654.39 o 6 10 1 42486.22 42280.89 1204.33 o 8 10 1 5721.36 5380.26 559.16 o -7 11 1 8874.44 8850.66 350.53 o -5 11 1 218.25 1535.69 465.02 o -3 11 1 35164.24 35169.08 579.67 o -1 11 1 54364.37 49718.32 390.18 o 1 11 1 254205.70 227141.50 5889.70 o 3 11 1 4457.14 5038.71 203.36 o 5 11 1 34610.55 36988.97 1025.12 o 7 11 1 16119.04 16699.50 324.77 o -6 12 1 6374.63 6962.77 595.54 o -4 12 1 37673.15 36532.92 2032.80 o -2 12 1 41418.11 39429.44 979.01 o 0 12 1 981.88 1372.90 118.00 o 2 12 1 59968.23 57454.49 3453.24 o 4 12 1 64144.09 61563.71 4560.49 o 6 12 1 12722.04 12764.11 577.38 o -7 13 1 19864.89 20293.48 360.35 o -5 13 1 2829.94 3861.26 143.44 o -3 13 1 17588.73 18542.60 742.32 o -1 13 1 4620.40 4560.16 225.31 o 1 13 1 8788.35 8450.31 185.58 o 3 13 1 42258.82 40683.99 2277.23 o 5 13 1 58022.77 59587.34 3632.53 o 7 13 1 16233.55 16263.56 329.25 o -6 14 1 163192.39 165845.09 6555.99 o -4 14 1 2010.58 2391.62 405.31 o -2 14 1 98160.91 90294.24 3486.50 o 0 14 1 1037.21 1158.06 57.31 o 2 14 1 132264.48 120998.88 3551.13 o 4 14 1 2686.96 2783.47 225.75 o 6 14 1 191207.17 196074.75 7572.92 o -5 15 1 26505.09 28526.78 495.39 o -3 15 1 40548.53 37928.59 1324.69 o -1 15 1 6605.74 6860.48 177.40 o 1 15 1 55197.59 51934.70 477.73 o 3 15 1 89397.26 85079.74 3148.21 o 5 15 1 3051.12 3594.25 210.53 o -6 16 1 110.69 557.22 229.53 o -4 16 1 1142.57 1560.69 87.95 o -2 16 1 11927.35 12073.47 246.03 o 0 16 1 1240.26 1596.66 148.91 o 2 16 1 21053.32 20610.50 316.26 o 4 16 1 5852.41 5698.56 386.23 o 6 16 1 4659.76 4140.57 309.49 o -5 17 1 313.66 471.88 36.65 o -3 17 1 34360.56 33190.70 498.81 o -1 17 1 100982.19 95600.04 1523.24 o 1 17 1 16685.75 17601.48 301.49 o 3 17 1 112386.81 108560.66 4555.18 o 5 17 1 8723.18 9579.63 618.61 o -4 18 1 11761.63 11241.63 555.99 o -2 18 1 34457.43 34008.59 437.52 o 0 18 1 34002.34 34157.26 429.03 o 2 18 1 13589.84 13662.93 280.37 o 4 18 1 26322.63 24114.56 1897.18 o -5 19 1 39133.50 38256.50 2467.91 o -3 19 1 1002.50 1600.90 81.21 o -1 19 1 13.34 417.67 35.21 o 1 19 1 8791.85 8699.62 231.55 o 3 19 1 51334.91 54157.00 719.93 o 5 19 1 25893.27 26567.21 684.41 o -4 20 1 77666.58 77254.15 7466.72 o -2 20 1 31.64 521.77 111.86 o 0 20 1 2537.84 2762.44 122.51 o 2 20 1 248.01 833.40 304.11 o 4 20 1 130526.89 125947.65 10315.78 o -3 21 1 91.89 830.27 149.70 o -1 21 1 14217.71 14403.58 406.50 o 1 21 1 29399.15 29581.49 457.60 o 3 21 1 18198.79 17431.97 355.45 o -2 22 1 14760.60 15926.18 346.39 o 0 22 1 18306.70 19819.95 375.65 o 2 22 1 1127.46 2031.34 110.66 o -8 0 2 29022.15 27698.36 373.03 o -6 0 2 7076.79 7227.57 169.80 o -4 0 2 10375.83 10930.18 268.08 o -2 0 2 14745.69 16645.82 131.23 o 2 0 2 36483.68 39782.98 202.33 o 4 0 2 8485.40 8443.42 293.06 o 6 0 2 946.52 1150.74 86.72 o 8 0 2 67576.77 63875.20 1601.45 o -9 1 2 2092.36 2450.73 137.09 o -7 1 2 15136.59 15285.38 179.41 o -5 1 2 4048.49 4565.00 83.42 o -3 1 2 61.50 233.24 45.52 o -1 1 2 8281.48 9131.62 215.86 o 1 1 2 14098.92 14709.91 232.32 o 3 1 2 468.54 669.91 25.48 o 5 1 2 3161.75 3603.52 74.64 o 7 1 2 27605.55 28106.35 301.89 o 9 1 2 22659.00 19719.53 377.39 o -8 2 2 3381.30 3536.75 143.97 o -6 2 2 5990.13 6882.18 167.87 o -4 2 2 2540.66 2561.62 76.38 o -2 2 2 2595.21 3309.09 161.29 o 0 2 2 3750.87 3613.77 49.74 o 2 2 2 1770.85 2048.91 48.41 o 4 2 2 2283.10 3192.86 231.03 o 6 2 2 12418.96 12428.53 361.69 o 8 2 2 2189.36 2276.52 121.72 o -9 3 2 2487.03 2797.30 145.53 o -7 3 2 3165.78 2994.46 120.86 o -5 3 2 7869.65 8279.25 337.75 o -3 3 2 317.26 778.86 108.37 o -1 3 2 13634.57 13217.27 103.33 o 1 3 2 4215.31 4459.03 60.52 o 3 3 2 4089.29 4121.68 82.79 o 5 3 2 3354.99 3705.21 250.61 o 7 3 2 2971.48 3044.68 122.95 o 9 3 2 7185.43 6321.13 209.17 o -8 4 2 9329.40 8482.40 517.27 o -6 4 2 13682.68 13653.42 614.27 o -4 4 2 20.07 337.90 31.88 o -2 4 2 17266.82 16519.16 143.40 o 0 4 2 36805.88 31234.06 678.17 o 2 4 2 12618.49 12542.24 369.37 o 4 4 2 3078.73 3445.61 88.83 o 6 4 2 5292.57 5223.60 433.07 o 8 4 2 15710.35 14739.62 561.14 o -7 5 2 6078.43 5670.22 215.50 o -5 5 2 10970.70 11585.73 385.14 o -3 5 2 12620.74 12863.55 151.66 o -1 5 2 7355.64 7736.45 98.70 o 1 5 2 54016.36 51002.33 1533.32 o 3 5 2 6897.11 7425.44 126.15 o 5 5 2 2354.81 2453.55 144.81 o 7 5 2 6478.64 6634.46 213.84 o -8 6 2 3230.30 3418.94 177.56 o -6 6 2 15917.51 15875.87 438.16 o -4 6 2 3849.67 3833.22 195.25 o -2 6 2 741.94 962.60 45.34 o 0 6 2 30381.44 23135.16 196.63 o 2 6 2 2983.01 3442.23 378.01 o 4 6 2 6817.63 7297.71 134.35 o 6 6 2 29063.65 28240.24 1205.85 o 8 6 2 8410.65 8260.90 220.09 o -7 7 2 10779.65 10437.97 298.17 o -5 7 2 7455.33 7434.91 191.53 o -3 7 2 18566.78 17370.20 381.01 o -1 7 2 1848.83 2026.39 199.12 o 1 7 2 1239.43 1308.17 187.57 o 3 7 2 2658.10 3151.11 84.59 o 5 7 2 4386.66 4466.50 180.68 o 7 7 2 6037.04 6149.71 175.65 o -8 8 2 306.07 490.98 35.22 o -6 8 2 7331.84 7685.39 181.89 o -4 8 2 5124.31 5571.23 629.73 o -2 8 2 5226.84 4946.67 102.96 o 0 8 2 25831.03 22047.52 807.92 o 2 8 2 174.78 606.19 32.38 o 4 8 2 22840.36 23034.98 960.21 o 6 8 2 1011.11 996.38 55.32 o 8 8 2 8649.79 8834.36 771.11 o -7 9 2 13938.45 14615.87 453.03 o -5 9 2 1913.87 2309.30 100.40 o -3 9 2 45661.90 44563.96 1120.20 o -1 9 2 20432.75 17777.52 269.33 o 1 9 2 38049.31 33198.84 1319.88 o 3 9 2 10492.40 11399.70 262.96 o 5 9 2 26.13 826.21 755.29 o 7 9 2 1439.07 2096.98 93.83 o -8 10 2 6320.02 6373.93 239.26 o -6 10 2 3551.12 3750.71 177.48 o -4 10 2 20339.85 20690.00 1566.41 o -2 10 2 27531.78 26083.08 701.54 o 0 10 2 40855.22 35196.16 310.31 o 2 10 2 57260.25 54567.34 1780.37 o 4 10 2 8989.57 9451.08 174.69 o 6 10 2 233.71 462.19 25.05 o 8 10 2 2831.41 2880.48 153.88 o -7 11 2 6100.47 6176.31 197.88 o -5 11 2 6308.79 6959.83 172.00 o -3 11 2 8.56 493.37 236.51 o -1 11 2 95858.36 81485.27 1987.66 o 1 11 2 10692.81 10423.36 420.14 o 3 11 2 17516.44 18499.29 328.01 o 5 11 2 610.47 885.21 57.94 o 7 11 2 13290.43 12787.32 275.58 o -6 12 2 3716.60 3830.68 153.48 o -4 12 2 903.83 980.39 48.66 o -2 12 2 9491.45 9346.10 178.07 o 0 12 2 1776.93 1556.22 81.37 o 2 12 2 35081.06 33433.75 1564.95 o 4 12 2 1392.88 2014.12 466.33 o 6 12 2 7971.59 7732.47 206.28 o -7 13 2 4800.58 4580.88 183.08 o -5 13 2 11883.93 11419.67 238.60 o -3 13 2 59.42 156.11 50.16 o -1 13 2 11544.88 10658.19 199.50 o 1 13 2 1116.94 1819.99 738.46 o 3 13 2 1049.77 1052.15 74.05 o 5 13 2 111.66 526.76 42.12 o 7 13 2 2206.53 2343.59 102.18 o -6 14 2 114.53 941.97 201.15 o -4 14 2 25940.57 25006.86 2139.65 o -2 14 2 17613.97 16367.70 261.93 o 0 14 2 710.97 714.98 42.14 o 2 14 2 45534.35 43374.43 2118.79 o 4 14 2 4298.21 5386.94 287.26 o 6 14 2 11709.23 11544.97 484.58 o -5 15 2 26119.84 25476.93 2288.75 o -3 15 2 4731.31 5007.07 158.18 o -1 15 2 66374.31 64269.91 1340.12 o 1 15 2 20100.59 20090.79 428.46 o 3 15 2 22228.00 22086.28 486.10 o 5 15 2 5127.37 5902.13 277.28 o -6 16 2 22441.25 21577.33 1330.44 o -4 16 2 2593.01 2689.32 313.65 o -2 16 2 33528.11 32997.43 762.46 o 0 16 2 58726.71 57025.16 515.46 o 2 16 2 21290.67 21312.23 440.13 o 4 16 2 18321.24 17262.42 1291.90 o 6 16 2 75.78 509.14 32.83 o -5 17 2 5854.25 6030.25 624.90 o -3 17 2 49034.25 46728.70 3145.19 o -1 17 2 257.54 1263.55 70.77 o 1 17 2 75378.09 73541.70 618.37 o 3 17 2 7971.76 8276.23 222.13 o 5 17 2 3038.94 2747.02 159.93 o -4 18 2 334.32 709.89 68.33 o -2 18 2 26.62 252.30 79.19 o 0 18 2 17868.39 17692.47 311.43 o 2 18 2 2.91 43.10 77.34 o 4 18 2 22133.60 22339.79 1994.28 o -5 19 2 412.51 555.11 33.48 o -3 19 2 14575.51 14077.14 888.96 o -1 19 2 160.04 429.63 72.01 o 1 19 2 2357.20 2602.36 139.40 o 3 19 2 2066.66 2794.57 147.62 o 5 19 2 725.13 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