#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013676.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_2013676_Fobs
loop_
_publ_author_name
'Sun, Tongqing'
'Pan, Feng'
'Wang, Ruji'
'Shen, Guangqiu'
'Wang, Xiaoqing'
'Shen, Dezhong'
_publ_section_title
;
 A non-linear optical crystal, Cd~3~Zn~3~(BO~3~)~4~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i107
_journal_page_last               i108
_journal_volume                  59
_journal_year                    2003
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   8.3639
_cell_length_b                   8.3639
_cell_length_c                   12.2861
_exptl_crystal_F_000             1050.00
_reflns_d_resolution_high        0.6609
_[local]_cod_data_source_file    sk1661Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' try in R3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            451.98
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
0 0 -18 128.32 47.51 38.60 o
-1 2 -18 20.11 -0.96 6.00 o
-2 3 -17 1.35 -6.20 6.20 o
-1 4 -17 10.90 -9.99 13.88 o
-3 5 -17 4.58 5.11 8.43 o
0 1 -16 142.35 51.77 43.00 o
-2 2 -16 20.44 10.61 23.73 o
-1 3 -16 3.97 -4.07 4.07 o
-3 4 -16 81.72 60.06 23.92 o
0 4 -16 178.96 309.00 44.64 o
-5 5 -16 135.26 119.84 138.56 o
-2 5 -16 46.59 27.78 11.26 o
-4 6 -16 50.04 25.05 12.76 o
-1 6 -16 5.24 24.22 16.29 o
-1 2 -15 729.19 747.84 59.32 o
-2 4 -15 490.23 289.16 35.54 o
-4 5 -15 423.67 271.67 42.84 o
-1 5 -15 445.14 230.80 57.36 o
-3 6 -15 1.73 4.56 8.61 o
-5 7 -15 232.72 33.26 26.37 o
-2 7 -15 277.78 73.75 31.00 o
-1 1 -14 3.90 2.63 6.07 o
0 2 -14 0.94 -11.78 14.21 o
-2 3 -14 9.76 6.38 7.42 o
-4 4 -14 35.16 19.62 18.00 o
-1 4 -14 1.17 -5.57 6.82 o
-3 5 -14 4.26 -4.55 4.55 o
0 5 -14 50.14 49.63 20.35 o
-5 6 -14 50.98 19.69 17.71 o
-2 6 -14 73.96 29.51 22.29 o
-7 7 -14 90.14 14.81 20.75 o
-4 7 -14 27.45 37.82 12.13 o
-1 7 -14 9.98 -2.59 6.85 o
-6 8 -14 1.98 -6.93 6.93 o
-3 8 -14 42.35 21.40 9.71 o
-1 3 -13 355.71 499.35 65.36 o
-3 4 -13 478.00 648.32 35.99 o
-2 5 -13 356.01 345.82 52.00 o
-4 6 -13 845.96 1218.13 50.21 o
-1 6 -13 844.40 950.64 45.43 o
-6 7 -13 519.41 849.65 59.10 o
-3 7 -13 155.20 80.58 37.49 o
-5 8 -13 85.93 111.54 21.73 o
-2 8 -13 305.39 406.45 33.75 o
-4 9 -13 622.33 909.99 79.61 o
0 0 -12 2880.02 3247.44 178.53 o
-1 2 -12 2665.30 2761.37 179.10 o
-3 3 -12 5024.16 5662.67 467.01 o
0 3 -12 6156.23 5191.26 399.93 o
-2 4 -12 1206.08 1192.52 44.79 o
-4 5 -12 1111.94 1050.83 40.51 o
-1 5 -12 1019.30 932.03 79.61 o
-6 6 -12 1744.92 1580.59 102.59 o
-3 6 -12 1364.32 1180.79 61.19 o
0 6 -12 1738.96 1339.89 131.79 o
-5 7 -12 857.18 822.75 56.23 o
-2 7 -12 1003.67 802.47 62.53 o
-7 8 -12 171.41 125.13 32.67 o
-4 8 -12 666.32 483.10 39.89 o
-1 8 -12 274.16 29.39 28.14 o
-6 9 -12 532.42 376.04 29.30 o
-3 9 -12 693.17 439.78 43.13 o
-2 3 -11 2.43 15.60 8.49 o
-1 4 -11 30.88 14.75 6.32 o
-3 5 -11 199.38 154.67 24.02 o
-5 6 -11 238.19 268.02 30.11 o
-2 6 -11 50.86 19.83 17.69 o
-4 7 -11 181.31 153.28 23.08 o
-1 7 -11 211.24 161.46 20.10 o
-6 8 -11 300.67 188.22 50.11 o
-3 8 -11 205.01 240.91 41.37 o
-8 9 -11 310.39 223.24 48.34 o
-5 9 -11 31.19 6.39 4.87 o
-2 9 -11 65.94 55.10 14.60 o
-4 10 -11 208.79 104.16 45.97 o
0 1 -10 534.64 652.43 94.67 o
-2 2 -10 1193.40 1400.41 167.39 o
-1 3 -10 48.88 23.35 9.20 o
-3 4 -10 1316.37 1462.70 41.00 o
0 4 -10 3144.12 3115.11 168.61 o
-5 5 -10 3413.97 4303.51 301.49 o
-2 5 -10 2100.41 2402.97 56.55 o
-4 6 -10 171.13 157.97 18.73 o
-1 6 -10 346.98 394.57 24.61 o
-6 7 -10 1202.79 1514.65 64.05 o
-3 7 -10 2687.68 3113.43 182.07 o
0 7 -10 2629.89 3092.74 96.02 o
-8 8 -10 2077.69 2959.79 164.00 o
-5 8 -10 2275.27 2938.88 104.52 o
-2 8 -10 1164.74 1437.73 90.10 o
-7 9 -10 222.69 160.95 40.41 o
-4 9 -10 17.51 0.47 6.86 o
-1 9 -10 300.82 345.40 28.27 o
-6 10 -10 1000.70 1328.23 101.91 o
-3 10 -10 1424.60 1691.12 76.80 o
-1 2 -9 25103.11 24207.00 547.93 o
-2 4 -9 13431.21 13315.40 440.18 o
-4 5 -9 10961.94 11146.58 287.76 o
-1 5 -9 10453.41 9696.80 427.07 o
-3 6 -9 2.60 11.13 30.95 o
-5 7 -9 4380.33 4051.92 120.61 o
-2 7 -9 5661.01 4974.34 186.62 o
-7 8 -9 1743.56 1702.03 105.36 o
-4 8 -9 3265.06 2739.73 73.20 o
-1 8 -9 2057.43 1775.73 100.32 o
-6 9 -9 37.19 9.09 9.24 o
-3 9 -9 18.34 3.18 4.91 o
-8 10 -9 775.07 687.39 73.21 o
-5 10 -9 688.58 513.90 29.08 o
-2 10 -9 903.98 697.09 57.56 o
-1 1 -8 5308.02 5938.91 343.65 o
0 2 -8 1062.96 1052.98 98.58 o
-2 3 -8 787.99 791.89 45.11 o
-4 4 -8 1731.55 2010.39 56.24 o
-1 4 -8 723.04 698.17 37.63 o
-3 5 -8 16.95 5.15 4.53 o
0 5 -8 729.08 803.88 40.77 o
-5 6 -8 117.35 61.30 11.59 o
-2 6 -8 226.13 257.91 16.51 o
-7 7 -8 1741.51 1890.55 269.49 o
-4 7 -8 3607.77 3418.37 90.81 o
-1 7 -8 630.68 542.41 28.71 o
-6 8 -8 184.43 138.36 22.98 o
-3 8 -8 434.51 309.61 22.22 o
0 8 -8 222.23 188.75 24.93 o
-8 9 -8 326.86 280.58 21.02 o
-5 9 -8 438.13 427.40 25.47 o
-2 9 -8 252.57 138.57 31.00 o
-7 10 -8 938.38 797.59 34.66 o
-4 10 -8 293.65 138.38 36.83 o
-1 10 -8 89.78 7.00 11.88 o
-6 11 -8 97.80 14.79 7.17 o
-3 11 -8 540.18 512.95 66.65 o
-1 3 -7 6744.64 6676.50 233.81 o
-3 4 -7 3568.78 3705.84 88.11 o
-2 5 -7 2335.08 2346.80 78.39 o
-4 6 -7 7701.16 7235.40 184.31 o
-1 6 -7 7403.84 7330.15 236.90 o
-6 7 -7 5354.34 5676.03 336.13 o
-3 7 -7 1496.92 1354.90 33.77 o
-5 8 -7 1083.70 1101.95 44.64 o
-2 8 -7 3222.35 3686.12 77.49 o
-7 9 -7 3450.32 4022.89 229.35 o
-4 9 -7 5420.41 5693.23 121.27 o
-1 9 -7 2740.69 3085.66 123.78 o
-9 10 -7 1713.36 2153.51 144.80 o
-6 10 -7 1077.96 1225.78 37.59 o
-3 10 -7 335.63 337.43 51.07 o
-8 11 -7 132.92 142.29 19.03 o
-5 11 -7 538.40 629.89 74.80 o
-2 11 -7 1283.10 1609.08 153.77 o
0 0 -6 130073.98 108393.51 4003.12 o
-1 2 -6 29289.51 31680.05 1308.33 o
-3 3 -6 79131.33 77070.90 4757.42 o
0 3 -6 78817.65 78074.63 5961.21 o
-2 4 -6 16495.47 16777.07 396.98 o
-4 5 -6 9922.60 9327.34 422.97 o
-1 5 -6 10261.25 9764.27 296.41 o
-6 6 -6 17795.20 16800.73 2240.20 o
-3 6 -6 29409.02 26523.19 670.53 o
0 6 -6 19395.60 17522.35 972.67 o
-5 7 -6 4232.05 3865.98 180.46 o
-2 7 -6 4554.41 4044.01 188.85 o
-7 8 -6 1629.92 1675.77 128.67 o
-4 8 -6 2727.56 2336.86 64.51 o
-1 8 -6 1760.89 1638.70 85.56 o
-9 9 -6 1866.88 1995.99 412.85 o
-6 9 -6 4970.20 4869.15 112.14 o
-3 9 -6 5095.06 4586.67 83.43 o
0 9 -6 2732.84 2946.52 110.11 o
-8 10 -6 460.46 406.06 22.35 o
-5 10 -6 865.47 771.14 28.75 o
-2 10 -6 596.51 503.91 37.81 o
-7 11 -6 218.04 216.27 25.78 o
-4 11 -6 331.70 245.58 20.99 o
-2 3 -5 856.94 1182.51 36.77 o
-1 4 -5 1072.55 1515.14 32.57 o
-3 5 -5 3172.74 3173.99 96.75 o
-5 6 -5 3179.39 2971.34 180.22 o
-2 6 -5 3104.07 3047.31 133.54 o
-4 7 -5 665.93 552.68 42.12 o
-1 7 -5 481.79 437.40 19.83 o
-6 8 -5 2085.00 1891.34 75.95 o
-3 8 -5 724.15 666.55 21.52 o
-8 9 -5 2627.68 2329.93 186.63 o
-5 9 -5 1422.07 1245.63 60.54 o
-2 9 -5 1207.66 1091.37 49.16 o
-7 10 -5 117.20 83.77 12.89 o
-4 10 -5 405.51 334.80 25.03 o
-1 10 -5 719.29 634.39 39.22 o
-9 11 -5 1067.76 960.94 53.29 o
-6 11 -5 1579.91 1474.43 42.15 o
-3 11 -5 239.79 191.61 21.77 o
-5 12 -5 527.53 315.11 50.72 o
0 1 -4 12663.29 17377.97 2205.90 o
-2 2 -4 13141.94 13725.54 331.45 o
-1 3 -4 2951.51 3606.94 142.67 o
-3 4 -4 18654.41 17589.29 432.55 o
0 4 -4 20695.88 21023.23 1491.39 o
-5 5 -4 13417.90 11456.71 888.01 o
-2 5 -4 15748.16 14521.03 1027.43 o
-4 6 -4 480.72 651.37 19.65 o
-1 6 -4 3162.98 3123.23 96.62 o
-6 7 -4 3206.94 2753.28 140.83 o
-3 7 -4 3132.27 2694.35 131.38 o
0 7 -4 13734.43 14274.40 1075.35 o
-8 8 -4 6944.25 7131.26 767.04 o
-5 8 -4 13447.04 12013.86 585.56 o
-2 8 -4 5090.26 4836.20 85.12 o
-7 9 -4 588.80 540.87 23.49 o
-4 9 -4 281.31 300.21 27.75 o
-1 9 -4 1144.41 1334.61 40.18 o
-9 10 -4 756.36 882.95 114.21 o
-6 10 -4 4134.88 4416.68 115.79 o
-3 10 -4 4307.16 4913.71 198.81 o
0 10 -4 1643.38 2066.09 314.04 o
-8 11 -4 2813.21 3026.89 79.60 o
-5 11 -4 2287.76 2706.03 108.65 o
-2 11 -4 1881.90 2272.51 77.44 o
-7 12 -4 9.72 19.19 13.22 o
-4 12 -4 273.99 253.58 32.76 o
-1 2 -3 186784.22 192377.23 9884.12 o
-2 4 -3 121305.21 115296.12 7344.21 o
-4 5 -3 60029.22 50221.09 1917.64 o
-1 5 -3 58494.34 58488.94 1646.24 o
-3 6 -3 7.53 0.48 2.58 o
-5 7 -3 19195.84 16858.94 716.60 o
-2 7 -3 21629.58 21443.09 717.25 o
-7 8 -3 9969.05 9525.51 629.51 o
-4 8 -3 13788.18 12863.59 542.10 o
-1 8 -3 10268.76 10575.22 337.08 o
-6 9 -3 4.77 3.32 2.88 o
-3 9 -3 26.76 10.65 4.22 o
-8 10 -3 1838.45 1968.46 94.53 o
-5 10 -3 4694.96 4996.35 211.35 o
-2 10 -3 1895.71 2071.83 61.18 o
-10 11 -3 466.57 568.17 53.72 o
-7 11 -3 1201.73 1384.95 44.45 o
-4 11 -3 1342.15 1560.07 71.70 o
-1 11 -3 732.07 933.01 86.79 o
-6 12 -3 17.11 -3.23 4.33 o
-3 12 -3 1.65 -0.99 13.85 o
-1 1 -2 1715.92 1942.15 168.04 o
0 2 -2 3712.05 4430.67 372.79 o
-2 3 -2 420.35 402.84 22.41 o
-4 4 -2 9919.36 9218.85 615.93 o
-1 4 -2 3900.22 4206.52 184.44 o
-3 5 -2 5233.66 5047.95 274.35 o
0 5 -2 7127.74 6915.78 180.05 o
-5 6 -2 1675.62 1480.33 74.59 o
-2 6 -2 212.73 250.17 36.00 o
-7 7 -2 8149.49 7362.32 972.61 o
-4 7 -2 7280.50 6439.35 425.29 o
-1 7 -2 2100.93 2028.11 61.22 o
-6 8 -2 2678.45 2364.77 84.12 o
-3 8 -2 3697.44 3534.43 145.50 o
0 8 -2 3300.74 2787.35 160.63 o
-8 9 -2 1009.87 944.27 77.55 o
-5 9 -2 494.79 561.24 21.46 o
-2 9 -2 245.47 260.94 19.71 o
-10 10 -2 2912.70 2986.32 556.90 o
-7 10 -2 3640.65 3441.61 127.30 o
-4 10 -2 2528.95 2489.34 102.82 o
-1 10 -2 577.47 552.73 29.48 o
-9 11 -2 748.14 737.04 41.32 o
-6 11 -2 1332.14 1306.69 69.53 o
-3 11 -2 1357.22 1482.67 72.86 o
-8 12 -2 363.83 387.17 28.71 o
-5 12 -2 152.18 202.73 39.77 o
-1 3 -1 16882.31 19005.34 888.94 o
-3 4 -1 4500.10 4242.97 314.11 o
-2 5 -1 3910.87 3728.61 133.11 o
-4 6 -1 12990.44 11941.55 619.37 o
-1 6 -1 12325.07 11426.57 464.13 o
-6 7 -1 7717.24 6810.91 318.02 o
-3 7 -1 2046.44 1768.92 58.97 o
-5 8 -1 2132.88 1926.25 90.40 o
-2 8 -1 7237.41 7079.49 247.31 o
-7 9 -1 4157.84 3921.55 151.16 o
-4 9 -1 8404.95 8036.14 386.15 o
-1 9 -1 4259.84 4529.75 188.30 o
-9 10 -1 2090.60 2269.74 183.22 o
-6 10 -1 930.46 1032.57 48.37 o
-3 10 -1 364.39 436.26 31.81 o
-8 11 -1 401.08 471.17 35.39 o
-5 11 -1 857.43 988.98 36.28 o
-2 11 -1 2264.16 2613.31 96.09 o
-7 12 -1 2269.35 2743.83 146.47 o
-4 12 -1 2050.23 2554.86 68.24 o
-1 2 0 45165.73 50311.81 1886.30 o
-3 3 0 193906.41 189012.05 18086.13 o
0 3 0 204285.08 206711.20 23458.57 o
-2 4 0 56662.59 61522.80 2405.25 o
-4 5 0 27144.51 27586.89 990.74 o
-1 5 0 25695.65 25593.72 591.39 o
-6 6 0 45481.06 39584.73 2786.96 o
-3 6 0 115320.94 107808.90 2197.60 o
0 6 0 43984.00 36647.44 3059.61 o
-5 7 0 3701.74 3878.64 235.22 o
-2 7 0 4081.44 4191.04 176.01 o
-7 8 0 4132.74 4401.59 241.98 o
-4 8 0 1174.99 1150.25 64.21 o
-1 8 0 4420.28 4537.76 264.72 o
-9 9 0 5158.39 6181.89 588.08 o
-6 9 0 10861.36 11633.44 598.87 o
-3 9 0 11022.44 11976.41 558.95 o
0 9 0 5246.25 6075.08 484.15 o
-8 10 0 857.29 843.94 52.39 o
-5 10 0 1668.65 1862.04 95.88 o
-2 10 0 748.89 749.26 67.23 o
-10 11 0 25.16 11.76 13.67 o
-7 11 0 775.42 847.84 31.74 o
-4 11 0 691.49 760.04 39.37 o
-1 11 0 6.92 -0.24 3.87 o
-9 12 0 1016.49 1314.35 50.25 o
-6 12 0 1186.59 1599.54 67.35 o
-3 12 0 1039.18 1202.40 55.78 o
-2 3 1 16872.58 18996.08 794.01 o
-1 4 1 4359.40 3968.48 143.23 o
-3 5 1 4042.25 3921.82 171.55 o
-5 6 1 11937.42 10890.32 371.07 o
-2 6 1 13405.42 12369.34 534.96 o
-4 7 1 2138.46 1839.82 52.65 o
-1 7 1 7541.88 6852.62 315.97 o
-6 8 1 7417.98 7019.82 312.26 o
-3 8 1 2032.18 1790.12 98.20 o
-8 9 1 4323.78 4385.07 236.92 o
-5 9 1 8362.25 8057.61 378.72 o
-2 9 1 4132.01 3782.16 116.51 o
-7 10 1 353.76 417.53 21.72 o
-4 10 1 910.88 1020.35 54.32 o
-1 10 1 2170.76 2523.97 150.24 o
-9 11 1 2166.12 2213.07 146.91 o
-6 11 1 868.63 976.42 46.71 o
-3 11 1 425.02 486.25 27.24 o
-8 12 1 2041.73 2430.32 153.38 o
-5 12 1 2297.70 2750.45 115.74 o
0 1 2 1708.87 2038.13 262.68 o
-2 2 2 3729.47 4805.54 184.75 o
-1 3 2 418.14 416.71 31.36 o
-3 4 2 3882.60 4268.44 124.67 o
0 4 2 9932.40 9428.31 210.88 o
-5 5 2 7182.01 7452.48 260.58 o
-2 5 2 5211.22 5366.56 199.80 o
-4 6 2 209.96 261.61 15.40 o
-1 6 2 1687.80 1565.58 78.59 o
-6 7 2 2086.43 2053.22 97.20 o
-3 7 2 7304.75 6651.38 309.58 o
0 7 2 8093.46 7390.81 705.54 o
-8 8 2 3281.10 3278.39 104.26 o
-5 8 2 3703.09 3653.32 148.80 o
-2 8 2 2693.21 2439.94 92.87 o
-7 9 2 242.33 267.54 21.48 o
-4 9 2 493.50 517.51 39.26 o
-1 9 2 1013.24 1003.57 52.05 o
-9 10 2 583.85 595.88 45.05 o
-6 10 2 2518.41 2560.07 108.16 o
-3 10 2 3625.40 3699.17 100.98 o
0 10 2 2933.32 2967.03 325.43 o
-8 11 2 1377.99 1373.62 79.59 o
-5 11 2 1327.89 1413.37 45.08 o
-2 11 2 752.44 778.29 46.39 o
-7 12 2 151.68 182.39 37.15 o
-4 12 2 371.63 390.95 34.91 o
-1 2 3 186672.52 208029.33 10505.29 o
-2 4 3 121529.92 124655.04 5073.55 o
-4 5 3 59019.46 62599.20 1001.16 o
-1 5 3 59404.04 53369.23 1889.12 o
-3 6 3 8.29 2.01 3.86 o
-5 7 3 21081.96 21738.42 651.57 o
-2 7 3 19667.84 17701.41 577.01 o
-7 8 3 10354.85 11426.33 463.92 o
-4 8 3 13794.49 13309.59 444.58 o
-1 8 3 9947.19 9516.38 651.56 o
-6 9 3 26.04 10.41 4.80 o
-3 9 3 3.65 -2.02 4.36 o
-8 10 3 1967.56 2282.92 114.57 o
-5 10 3 4716.38 5002.55 143.06 o
-2 10 3 1745.85 1826.52 108.55 o
-10 11 3 701.28 849.18 77.62 o
-7 11 3 1327.38 1528.18 65.97 o
-4 11 3 1200.37 1343.49 55.68 o
-1 11 3 495.98 630.29 82.69 o
-9 12 3 0.93 9.90 19.79 o
-6 12 3 20.41 10.32 5.97 o
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-1 1 4 12454.88 17940.52 2290.76 o
0 2 4 14044.95 17280.53 726.80 o
-2 3 4 2776.46 3528.37 160.17 o
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