#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2102030.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_2102030_Fobs
loop_
_publ_author_name
'Steiner, Thomas'
'Mason, Sax A.'
_publ_section_title
;
 Short N^+^---H···Ph hydrogen bonds in ammonium
 tetraphenylborate characterized by neutron diffraction
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              254
_journal_page_last               260
_journal_volume                  56
_journal_year                    2000
_space_group_IT_number           121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   11.2255
_cell_length_b                   11.2255
_cell_length_c                   8.0745
_exptl_crystal_F_000             168.86
_reflns_d_resolution_high        0.7387
_[local]_cod_data_source_file    ka0046rtsup3.hkl
_[local]_cod_data_source_block   rt
#BEGIN Tags that were not found in dictionaries:
_shelx_title
' Ammonium Tetraphenylborate  I-42m (No. 121), RT (293K)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            135.26
_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'
'y, -x, -z'
'-y, x, -z'
'-x, y, -z'
'x, -y, -z'
'-y, -x, z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
1 1 0 10411.81 10887.62 256.97 o
0 2 0 188.03 251.78 51.86 o
2 2 0 11.74 5.23 50.57 o
1 3 0 1267.54 1400.49 86.94 o
3 3 0 376.36 399.64 75.44 o
0 4 0 332.86 313.77 76.52 o
2 4 0 2209.04 2434.89 156.03 o
4 4 0 4303.11 4117.27 175.13 o
3 5 0 136.12 346.41 80.22 o
5 5 0 11711.13 12346.94 155.35 o
0 6 0 1128.46 1190.73 102.39 o
2 6 0 191.80 314.23 83.41 o
4 6 0 6635.67 6565.16 222.72 o
6 6 0 12668.11 12552.22 82.93 o
1 7 0 279.70 527.15 90.64 o
3 7 0 3888.38 4024.10 189.23 o
5 7 0 52.42 159.85 92.38 o
7 7 0 1871.25 1805.07 144.37 o
0 8 0 158.64 271.75 85.91 o
2 8 0 11.54 101.68 92.30 o
4 8 0 745.37 779.80 110.07 o
6 8 0 150.66 34.84 97.28 o
8 8 0 2609.47 2237.84 138.01 o
1 9 0 563.61 677.41 110.15 o
3 9 0 1.02 -89.93 89.93 o
5 9 0 1106.48 1143.19 131.12 o
7 9 0 310.85 383.93 68.70 o
9 9 0 1962.03 1866.95 181.38 o
0 10 0 5531.31 5211.34 160.94 o
2 10 0 50.15 8.72 100.77 o
4 10 0 7611.21 6630.50 289.32 o
6 10 0 372.00 413.38 74.16 o
8 10 0 419.85 486.10 76.93 o
10 10 0 889.56 967.16 82.41 o
1 11 0 4706.18 4209.36 227.70 o
3 11 0 4802.42 4415.44 141.05 o
5 11 0 564.71 564.21 74.44 o
7 11 0 168.09 290.10 74.72 o
9 11 0 5.90 188.84 67.39 o
0 12 0 717.23 582.81 87.94 o
2 12 0 2251.03 2206.67 113.97 o
4 12 0 365.29 335.28 73.93 o
6 12 0 1808.78 1611.76 104.01 o
8 12 0 683.31 578.16 279.79 o
1 13 0 0.41 164.12 198.22 o
3 13 0 6.56 73.35 163.49 o
5 13 0 880.84 783.63 114.31 o
7 13 0 91.91 275.30 97.41 o
0 14 0 192.07 678.68 169.57 o
2 14 0 93.39 141.79 78.19 o
4 14 0 50.23 55.93 78.81 o
1 15 0 574.99 688.31 92.68 o
0 1 1 1168.14 1534.60 91.35 o
1 2 1 14825.04 14545.28 58.18 o
0 3 1 3160.30 3409.26 139.47 o
2 3 1 738.59 742.60 84.87 o
1 4 1 3211.09 3211.54 152.71 o
3 4 1 2856.79 3034.28 173.14 o
0 5 1 2773.02 2863.88 165.46 o
2 5 1 12293.58 11948.92 249.29 o
4 5 1 418.97 477.20 85.91 o
1 6 1 3887.15 4277.12 181.57 o
3 6 1 102.88 -67.64 74.45 o
5 6 1 614.11 382.90 92.96 o
-6 7 1 4377.43 4328.32 234.38 o
-4 7 1 4285.71 4477.08 229.82 o
0 7 1 251.48 233.39 76.98 o
2 7 1 2304.06 2174.77 143.58 o
4 7 1 4369.95 4737.10 159.60 o
6 7 1 4290.72 4211.52 181.98 o
1 8 1 2806.61 3071.74 163.38 o
3 8 1 526.10 550.94 101.85 o
5 8 1 2517.25 2489.87 155.95 o
7 8 1 883.32 849.72 124.56 o
0 9 1 1514.47 1885.78 136.73 o
2 9 1 183.43 32.68 92.13 o
4 9 1 2469.02 2355.13 156.99 o
6 9 1 802.65 788.56 121.36 o
8 9 1 484.12 477.21 148.66 o
1 10 1 534.08 652.87 117.50 o
3 10 1 2728.68 3000.15 173.97 o
5 10 1 1517.29 1380.96 83.79 o
7 10 1 256.54 259.84 153.88 o
9 10 1 15.59 185.75 202.85 o
0 11 1 602.26 831.62 126.02 o
2 11 1 721.71 604.06 83.39 o
4 11 1 452.23 379.62 134.96 o
6 11 1 1808.56 1716.32 98.05 o
8 11 1 338.19 534.64 83.63 o
10 11 1 212.99 284.29 73.15 o
1 12 1 486.15 569.06 74.40 o
3 12 1 16.47 201.73 69.05 o
5 12 1 838.35 686.19 102.81 o
7 12 1 504.24 542.85 86.19 o
9 12 1 318.36 560.64 78.90 o
0 13 1 31.32 252.73 74.22 o
2 13 1 145.98 194.14 73.37 o
4 13 1 664.48 846.11 89.96 o
6 13 1 725.84 871.53 119.21 o
1 14 1 58.80 213.62 78.23 o
3 14 1 73.83 99.53 79.61 o
5 14 1 389.18 667.94 92.32 o
0 15 1 137.87 331.70 85.93 o
2 15 1 232.06 342.78 87.51 o
0 0 2 18296.41 17887.48 65.45 o
1 1 2 670.98 520.25 66.43 o
0 2 2 3298.67 3579.70 144.03 o
2 2 2 3142.24 3278.18 144.41 o
-3 3 2 7604.52 7504.14 245.55 o
1 3 2 8888.01 8606.18 203.95 o
3 3 2 7521.78 7536.25 157.74 o
0 4 2 475.91 432.98 79.64 o
2 4 2 3569.77 3982.06 455.85 o
4 4 2 3930.05 3871.12 135.96 o
1 5 2 2144.23 2117.39 120.20 o
3 5 2 1644.77 1589.74 113.52 o
5 5 2 262.66 293.72 84.04 o
0 6 2 3980.53 4307.16 120.05 o
2 6 2 783.47 792.92 98.82 o
4 6 2 2041.50 1910.78 134.40 o
6 6 2 1930.47 1947.65 135.15 o
1 7 2 5272.79 5125.58 514.77 o
3 7 2 760.29 755.80 105.67 o
5 7 2 1002.76 1192.97 119.95 o
7 7 2 1028.36 1124.42 129.13 o
0 8 2 314.06 273.16 95.50 o
2 8 2 2884.67 2758.88 191.29 o
4 8 2 10648.46 10811.47 285.50 o
6 8 2 2449.64 2550.03 163.96 o
8 8 2 272.75 212.96 89.52 o
1 9 2 1999.79 2322.70 155.25 o
3 9 2 11014.38 10114.21 291.68 o
5 9 2 713.94 586.31 115.01 o
7 9 2 60.97 188.23 64.75 o
9 9 2 322.91 411.26 76.96 o
0 10 2 521.23 677.53 117.67 o
2 10 2 299.52 194.57 105.96 o
4 10 2 547.81 638.17 122.07 o
6 10 2 433.76 457.89 71.05 o
8 10 2 438.38 420.55 77.04 o
10 10 2 1522.52 1605.84 103.95 o
1 11 2 469.23 421.45 67.75 o
3 11 2 422.02 512.07 105.36 o
5 11 2 698.64 759.29 80.74 o
7 11 2 201.58 308.05 77.43 o
9 11 2 416.35 467.54 129.22 o
0 12 2 60.73 49.42 76.44 o
2 12 2 47.08 245.48 120.06 o
4 12 2 347.02 513.29 89.39 o
6 12 2 987.94 970.96 92.62 o
8 12 2 359.63 575.51 89.29 o
1 13 2 1187.93 1194.97 143.37 o
3 13 2 161.67 446.19 79.98 o
5 13 2 557.77 586.69 105.13 o
7 13 2 272.43 397.93 111.79 o
0 14 2 2244.80 2202.41 122.87 o
2 14 2 164.42 -21.21 76.54 o
4 14 2 198.45 448.61 87.28 o
0 1 3 847.70 651.87 87.57 o
1 2 3 2248.03 2089.32 160.98 o
0 3 3 2520.20 2268.44 163.34 o
2 3 3 2793.19 2760.83 162.84 o
1 4 3 4986.73 5312.89 194.19 o
3 4 3 2582.23 2577.85 164.92 o
0 5 3 226.11 279.93 78.52 o
2 5 3 167.68 220.85 84.41 o
4 5 3 3550.41 3536.19 190.95 o
1 6 3 4260.19 4349.74 202.08 o
3 6 3 799.24 695.89 101.14 o
5 6 3 397.78 445.68 102.06 o
0 7 3 332.32 246.84 95.75 o
2 7 3 2165.35 2126.39 146.24 o
4 7 3 1543.57 1407.71 132.70 o
6 7 3 1413.51 1214.60 130.75 o
1 8 3 5776.06 4953.87 220.14 o
3 8 3 820.67 798.07 116.67 o
5 8 3 923.42 877.25 123.77 o
7 8 3 714.86 698.79 105.17 o
0 9 3 2245.23 1855.76 145.78 o
2 9 3 1845.15 1856.39 146.82 o
4 9 3 257.21 329.18 108.53 o
6 9 3 99.82 62.75 79.43 o
8 9 3 1411.43 1410.32 93.07 o
1 10 3 1541.57 1488.14 141.50 o
3 10 3 821.79 895.84 142.00 o
5 10 3 1250.81 1172.12 82.63 o
7 10 3 222.15 347.73 130.46 o
9 10 3 333.96 512.63 86.16 o
0 11 3 536.72 730.18 74.02 o
2 11 3 2157.82 1979.84 153.40 o
4 11 3 203.99 268.63 69.99 o
6 11 3 96.10 38.63 70.39 o
8 11 3 248.17 425.21 84.51 o
1 12 3 117.94 225.98 71.93 o
3 12 3 265.41 438.92 76.75 o
5 12 3 239.01 507.50 82.21 o
7 12 3 682.00 851.88 95.87 o
0 13 3 237.24 293.55 80.36 o
2 13 3 278.60 483.16 204.47 o
4 13 3 153.54 110.37 171.92 o
6 13 3 1209.93 1086.55 213.69 o
1 14 3 43.61 -8.31 139.51 o
3 14 3 607.26 472.47 89.27 o
0 0 4 35.45 -32.01 70.92 o
1 1 4 1299.04 1300.26 103.59 o
0 2 4 3467.46 3503.68 179.45 o
2 2 4 5770.23 5749.28 200.21 o
1 3 4 2200.13 1953.17 161.60 o
3 3 4 885.86 886.09 102.31 o
0 4 4 693.33 889.04 100.52 o
2 4 4 3432.97 3065.30 182.82 o
4 4 4 5737.43 5736.28 219.39 o
1 5 4 3194.08 3073.69 186.39 o
3 5 4 5352.31 5434.05 218.11 o
5 5 4 1091.59 1058.36 119.58 o
0 6 4 6311.15 6432.50 233.26 o
2 6 4 4235.95 4285.18 209.80 o
4 6 4 180.38 178.41 93.38 o
6 6 4 5046.92 5443.02 237.21 o
1 7 4 11684.08 12188.50 295.38 o
3 7 4 92.71 70.79 95.21 o
5 7 4 1838.05 1957.24 150.47 o
7 7 4 286.09 494.76 95.29 o
0 8 4 649.59 775.36 115.88 o
2 8 4 958.30 992.34 120.62 o
4 8 4 1978.02 1668.59 144.41 o
6 8 4 46.70 46.25 89.23 o
8 8 4 38.22 109.45 97.08 o
1 9 4 624.26 660.34 117.67 o
3 9 4 4533.67 4335.21 227.57 o
5 9 4 289.51 291.73 65.97 o
7 9 4 265.02 293.10 93.82 o
9 9 4 136.32 188.90 141.75 o
0 10 4 570.54 562.28 84.08 o
2 10 4 585.51 617.44 72.58 o
4 10 4 276.47 392.70 71.57 o
6 10 4 418.04 427.56 76.35 o
8 10 4 560.25 632.35 135.75 o
10 10 4 317.32 409.81 76.60 o
1 11 4 296.95 351.55 72.47 o
3 11 4 914.51 941.89 115.70 o
5 11 4 524.88 552.64 82.17 o
7 11 4 1262.01 1185.05 101.11 o
0 12 4 10.21 106.02 71.49 o
2 12 4 134.26 172.75 75.63 o
4 12 4 711.63 540.40 157.53 o
6 12 4 1557.81 1245.86 166.46 o
1 13 4 553.65 705.51 126.43 o
3 13 4 232.15 413.72 86.24 o
5 13 4 903.76 943.65 100.76 o
0 14 4 235.19 372.36 108.72 o
2 14 4 97.58 276.29 92.72 o
0 1 5 16.61 46.30 83.58 o
1 2 5 3097.12 3143.48 180.28 o
0 3 5 1254.22 1301.55 116.59 o
2 3 5 3523.99 3507.79 195.56 o
1 4 5 181.39 67.51 89.19 o
3 4 5 417.14 693.35 104.76 o
0 5 5 14231.11 14091.68 309.70 o
2 5 5 4255.19 4323.71 211.30 o
4 5 5 1891.63 1693.67 145.70 o
1 6 5 3707.71 3625.62 172.19 o
3 6 5 21.52 60.04 97.66 o
5 6 5 2185.84 2343.76 158.03 o
0 7 5 253.26 348.27 105.13 o
2 7 5 300.24 252.24 102.35 o
4 7 5 1363.49 1449.57 138.68 o
6 7 5 918.33 955.35 110.90 o
1 8 5 1640.80 1984.44 151.76 o
3 8 5 416.49 380.62 112.85 o
5 8 5 750.89 731.47 104.67 o
7 8 5 107.26 38.78 95.54 o
0 9 5 508.20 561.36 125.52 o
2 9 5 320.85 488.25 136.91 o
4 9 5 685.55 653.95 75.35 o
6 9 5 186.97 313.01 73.83 o
8 9 5 57.25 237.75 77.70 o
1 10 5 404.07 482.30 72.80 o
3 10 5 481.92 853.48 149.66 o
5 10 5 173.44 291.97 74.82 o
7 10 5 293.61 442.10 112.60 o
9 10 5 464.73 404.39 92.37 o
0 11 5 488.20 499.28 79.69 o
2 11 5 892.23 852.46 216.59 o
4 11 5 244.31 203.05 110.11 o
6 11 5 709.35 771.00 93.05 o
1 12 5 1184.10 856.96 93.99 o
3 12 5 677.46 829.79 92.60 o
5 12 5 105.36 338.22 84.83 o
0 13 5 1564.07 1326.85 110.10 o
2 13 5 61.83 359.44 86.62 o
0 0 6 6510.62 6574.71 231.06 o
1 1 6 1929.29 2234.56 143.08 o
0 2 6 369.44 444.48 100.77 o
2 2 6 305.90 194.52 95.70 o
1 3 6 2670.87 3000.36 158.44 o
3 3 6 412.12 278.48 101.60 o
0 4 6 1032.97 1058.69 117.71 o
2 4 6 3673.65 3937.86 208.39 o
4 4 6 4687.96 4338.90 226.37 o
1 5 6 1022.25 1171.38 126.64 o
3 5 6 3304.92 3401.28 185.51 o
5 5 6 1021.17 1023.73 131.41 o
0 6 6 8.21 29.23 99.73 o
2 6 6 2185.79 2344.25 158.73 o
4 6 6 1247.62 1295.28 139.30 o
6 6 6 3136.88 3049.07 163.18 o
1 7 6 2337.60 2449.47 168.86 o
3 7 6 849.00 692.94 102.68 o
5 7 6 926.37 936.21 113.93 o
7 7 6 119.15 198.09 100.98 o
0 8 6 449.24 327.46 80.55 o
2 8 6 630.99 642.88 72.42 o
4 8 6 752.81 583.70 106.21 o
6 8 6 19.20 207.10 102.93 o
8 8 6 452.98 409.52 117.46 o
1 9 6 116.42 215.34 68.05 o
3 9 6 112.45 156.57 67.53 o
5 9 6 176.57 258.31 74.03 o
7 9 6 167.43 262.86 78.61 o
0 10 6 315.64 311.81 77.00 o
2 10 6 640.19 766.46 109.57 o
4 10 6 1615.88 1609.93 144.53 o
6 10 6 76.56 113.23 78.60 o
1 11 6 1004.03 1062.26 96.82 o
3 11 6 1471.54 1467.18 106.94 o
5 11 6 66.58 554.20 167.04 o
0 12 6 132.14 110.05 135.05 o
2 12 6 209.69 403.65 84.95 o
4 12 6 188.90 263.65 84.72 o
0 1 7 205.12 339.26 100.27 o
1 2 7 608.22 788.31 117.46 o
0 3 7 216.68 261.54 108.78 o
2 3 7 1997.76 2126.44 155.00 o
1 4 7 1513.23 1623.21 146.28 o
3 4 7 5028.26 4776.31 199.61 o
0 5 7 5941.28 6028.08 192.00 o
2 5 7 555.94 598.93 122.24 o
4 5 7 560.08 605.41 101.19 o
1 6 7 706.41 679.94 106.62 o
3 6 7 369.64 301.36 94.38 o
5 6 7 525.52 529.35 106.46 o
0 7 7 12.47 113.93 91.55 o
2 7 7 210.85 478.52 102.81 o
4 7 7 217.06 263.20 102.31 o
6 7 7 1399.34 1247.82 138.64 o
1 8 7 202.83 337.15 72.44 o
3 8 7 326.59 487.59 76.00 o
5 8 7 548.37 458.22 115.18 o
7 8 7 495.70 567.88 127.51 o
0 9 7 14.27 176.44 73.48 o
2 9 7 1111.97 1007.37 146.48 o
4 9 7 332.88 329.66 115.28 o
6 9 7 7.01 146.59 78.89 o
1 10 7 189.74 208.32 171.79 o
3 10 7 77.85 200.26 152.96 o
5 10 7 16.31 77.41 203.08 o
0 11 7 648.42 602.93 91.02 o
2 11 7 57.87 374.87 159.79 o
0 0 8 2232.14 2221.99 146.46 o
1 1 8 1045.60 888.08 108.33 o
-2 2 8 8994.15 8653.48 347.94 o
0 2 8 1211.74 1132.93 111.40 o
2 2 8 9002.66 8966.01 205.17 o
1 3 8 767.19 927.57 108.49 o
3 3 8 2949.90 2874.31 159.94 o
0 4 8 263.09 535.16 101.93 o
2 4 8 173.40 281.22 98.74 o
4 4 8 2275.24 2229.99 152.90 o
1 5 8 666.62 769.29 112.56 o
3 5 8 83.06 158.65 97.86 o
5 5 8 881.19 924.41 125.27 o
0 6 8 41.98 193.44 99.57 o
2 6 8 607.48 744.22 116.51 o
4 6 8 449.01 461.46 112.44 o
6 6 8 185.94 121.49 109.12 o
1 7 8 10.95 372.69 106.29 o
3 7 8 895.68 1176.24 134.53 o
5 7 8 483.63 470.39 120.33 o
7 7 8 1849.92 1905.59 168.32 o
0 8 8 15.76 165.61 84.20 o
2 8 8 423.76 641.65 86.80 o
4 8 8 829.34 931.39 139.26 o
6 8 8 2191.81 1889.19 170.82 o
1 9 8 240.15 329.75 180.49 o
3 9 8 26.51 284.16 137.74 o
5 9 8 817.86 638.13 95.26 o
0 10 8 1000.84 1183.88 107.13 o
2 10 8 3.24 65.13 78.58 o
0 1 9 317.73 453.45 106.62 o
1 2 9 189.45 544.13 110.94 o
0 3 9 0.16 195.56 103.01 o
2 3 9 659.89 989.19 125.89 o
1 4 9 432.10 425.79 110.11 o
3 4 9 1817.82 1652.73 151.38 o
0 5 9 1432.79 1391.69 141.79 o
2 5 9 32.94 95.95 105.50 o
4 5 9 547.43 701.99 125.35 o
1 6 9 606.32 423.72 118.62 o
3 6 9 187.38 276.49 118.75 o
5 6 9 435.49 430.28 121.57 o
0 7 9 108.88 178.41 115.68 o
2 7 9 351.59 353.34 119.79 o
4 7 9 73.74 254.02 117.79 o
1 8 9 262.11 169.40 83.05 o
3 8 9 310.76 302.02 85.30 o
0 0 10 5535.57 5226.51 196.00 o
1 1 10 651.02 603.83 122.24 o
0 2 10 53.14 259.63 110.82 o
2 2 10 370.14 362.68 119.66 o
1 3 10 304.22 490.73 121.45 o
3 3 10 99.54 156.41 112.98 o
0 4 10 494.47 363.80 120.66 o
2 4 10 724.62 680.52 135.81 o
4 4 10 695.53 619.07 130.71 o
1 5 10 813.09 914.03 140.46 o
3 5 10 761.85 661.96 132.45 o
0 6 10 117.18 102.72 116.34 o