#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012637.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_2012637_Fobs loop_ _publ_author_name 'Yamane, Hisanori' 'Sasaki, Shinya' 'Kubota, Shunichi' 'Kajiwara, Takashi' 'Shimada, Masahiko' _publ_section_title ; Ba~14~Cu~2~In~4~N~7~, a new subnitride with isolated nitridocuprate groups and indium clusters ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i50 _journal_page_last i52 _journal_volume 58 _journal_year 2002 _space_group_IT_number 10 _symmetry_space_group_name_Hall '-P 2y' _symmetry_space_group_name_H-M 'P 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.263 _cell_angle_gamma 90.000 _cell_length_a 9.3225 _cell_length_b 8.0089 _cell_length_c 21.6513 _exptl_crystal_F_000 2174.00 _reflns_d_resolution_high 0.6884 _[local]_cod_data_source_file iz1020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bic2t in P2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1547.43 _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' '-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 4721.54 5869.95 265.93 o 2 0 0 8921.12 10210.82 538.09 o 3 0 0 190932.66 195718.70 3802.78 o 4 0 0 6586.64 6114.02 424.78 o 5 0 0 18459.23 19672.61 809.50 o 6 0 0 1069.00 1222.89 404.97 o 7 0 0 10366.10 9901.65 664.19 o 8 0 0 39830.00 37044.21 1837.36 o 9 0 0 52944.25 58663.85 2478.48 o 10 0 0 7270.09 9051.45 991.41 o 11 0 0 20.54 803.50 642.80 o 12 0 0 77201.06 86368.24 3682.32 o 0 1 0 160.22 98.11 50.63 o 1 1 0 4411.90 3729.52 107.53 o 2 1 0 3137.48 3034.91 180.48 o 3 1 0 99.42 24.06 178.96 o 4 1 0 876.87 1497.96 241.53 o 5 1 0 352.75 741.29 224.59 o 6 1 0 17964.12 18483.61 571.95 o 7 1 0 90.70 510.39 281.24 o 8 1 0 323.03 483.14 318.84 o 9 1 0 210.25 443.06 358.75 o 10 1 0 13034.95 14792.93 868.13 o 11 1 0 697.73 1699.40 495.44 o 12 1 0 44.35 224.98 687.80 o 13 1 0 1791.63 690.90 723.77 o 0 2 0 3652.41 6545.22 352.44 o 1 2 0 11512.78 12245.26 657.50 o 2 2 0 3971.94 4144.43 225.75 o 3 2 0 60808.46 65185.04 2071.77 o 4 2 0 555.81 1129.81 200.18 o 5 2 0 4247.13 3684.29 297.86 o 6 2 0 454.38 763.01 235.34 o 7 2 0 66955.12 63361.99 1196.07 o 8 2 0 1799.52 2216.35 361.24 o 9 2 0 3289.66 4440.64 510.14 o 10 2 0 1253.36 969.75 579.77 o 11 2 0 424.26 240.92 573.82 o 12 2 0 12.13 -178.26 633.00 o 13 2 0 10068.89 10139.79 1262.04 o 0 3 0 7566.77 7089.59 352.69 o 1 3 0 8020.08 8936.82 746.81 o 2 3 0 352.64 354.04 152.99 o 3 3 0 12228.72 11269.55 386.60 o 4 3 0 37642.16 39472.10 1422.43 o 5 3 0 57.16 175.31 225.46 o 6 3 0 3910.35 4408.37 277.64 o 7 3 0 6241.44 6902.39 419.87 o 8 3 0 1922.96 1659.64 336.71 o 9 3 0 2.60 -261.03 416.01 o 10 3 0 5103.65 4574.83 1048.83 o 11 3 0 52.19 579.05 633.01 o 12 3 0 604.21 690.67 693.88 o 0 4 0 1845468.88 1921819.63 178676.58 o 1 4 0 365.08 802.39 182.81 o 2 4 0 4610.29 6229.42 318.39 o 3 4 0 73720.06 72664.29 1760.34 o 4 4 0 11561.58 10240.27 429.90 o 5 4 0 18331.01 18494.88 791.02 o 6 4 0 2.48 355.77 311.74 o 7 4 0 3196.47 3121.57 666.01 o 8 4 0 17975.12 16097.68 964.87 o 9 4 0 37542.38 36768.04 1391.08 o 10 4 0 3704.79 4525.01 802.03 o 11 4 0 570.81 2188.15 816.44 o 12 4 0 61536.98 66420.06 2778.94 o 0 5 0 299.12 615.81 303.65 o 1 5 0 15550.12 14649.13 706.98 o 2 5 0 2270.24 2473.88 277.24 o 3 5 0 2509.94 2564.77 253.51 o 4 5 0 6552.56 6746.52 416.20 o 5 5 0 548.73 619.25 361.89 o 6 5 0 18925.79 18557.06 866.18 o 7 5 0 1444.84 1184.46 424.48 o 8 5 0 0.38 27.06 414.81 o 9 5 0 408.86 480.71 753.40 o 10 5 0 11684.10 12870.21 1226.13 o 11 5 0 1712.23 2020.28 794.43 o 0 6 0 15316.91 13823.43 708.62 o 1 6 0 16147.57 14677.80 908.82 o 2 6 0 38.85 64.02 267.62 o 3 6 0 5294.48 5483.16 696.28 o 4 6 0 4766.16 5200.11 406.58 o 5 6 0 6145.66 6580.36 638.34 o 6 6 0 16.91 527.86 444.10 o 7 6 0 16192.18 16304.53 1412.05 o 8 6 0 5869.53 6521.51 1259.55 o 9 6 0 1697.63 2205.17 580.97 o 10 6 0 2429.45 1131.30 1041.79 o 11 6 0 98.54 -417.83 829.22 o 0 7 0 1045.69 820.94 395.46 o 1 7 0 7463.04 8640.03 514.24 o 2 7 0 25.84 196.20 288.55 o 3 7 0 4611.45 5599.23 609.31 o 4 7 0 26635.89 27960.11 2306.94 o 5 7 0 12.53 -179.40 284.12 o 6 7 0 457.63 499.38 420.42 o 7 7 0 2972.62 3212.53 581.24 o 8 7 0 482.62 -59.51 519.75 o 9 7 0 61.78 -407.65 531.63 o 10 7 0 1636.29 1510.86 710.66 o 0 8 0 405489.38 412428.06 11824.42 o 1 8 0 319.62 633.20 390.92 o 2 8 0 2276.31 2671.83 400.02 o 3 8 0 10831.00 11350.04 700.08 o 4 8 0 10969.26 10941.98 992.24 o 5 8 0 13870.07 14480.71 2416.57 o 6 8 0 658.79 378.00 483.73 o 7 8 0 58.12 44.58 529.16 o 8 8 0 1615.73 1093.32 590.22 o 9 8 0 14555.11 13730.16 1140.31 o 0 9 0 1788.56 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