#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105070.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_2105070_Fobs
loop_
_publ_author_name
'Ma\/luszy\'nska, Hanna'
'Czarnecki, Piotr'
'Czarnecka, Anna'
'Pajak, Zdzis\/law'
_publ_section_title
;
 Structures and phase transitions in a new ferroelectric -- pyridinium
 chlorochromate -- studied by X-ray diffraction, DSC and dielectric
 methods
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              128
_journal_page_last               136
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   8.8349
_cell_length_b                   8.8349
_cell_length_c                   9.3960
_exptl_crystal_F_000             324.00
_reflns_d_resolution_high        0.7346
_[local]_cod_data_source_file    eb5013r3msup3.hkl
_[local]_cod_data_source_block   r3m
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' r3m in R3m at 320 K'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            149.14
_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'
'-x+y, y, z'
'x, x-y, z'
'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+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'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+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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 -11 3.22 7.14 21.07 o
0 2 -11 0.08 -8.54 24.55 o
-2 3 -11 0.27 12.62 13.59 o
0 1 -10 8.36 19.25 15.01 o
-2 2 -10 9.24 27.24 22.73 o
-1 3 -10 7.90 16.67 12.26 o
-3 4 -10 6.34 10.37 13.12 o
0 4 -10 2.26 9.86 22.08 o
-5 5 -10 1.30 7.27 25.65 o
-2 5 -10 2.12 -3.06 16.33 o
-4 6 -10 0.77 3.84 25.17 o
-3 7 -10 0.43 4.50 27.37 o
0 0 -9 105.81 132.12 19.42 o
-1 2 -9 55.33 75.74 11.94 o
-3 3 -9 28.02 47.72 14.62 o
0 3 -9 33.06 33.74 20.24 o
-2 4 -9 23.16 33.63 15.33 o
-4 5 -9 10.56 14.36 10.96 o
-1 5 -9 8.29 14.74 12.86 o
-6 6 -9 4.93 3.42 25.78 o
-3 6 -9 4.17 8.27 13.35 o
0 6 -9 4.79 18.52 18.47 o
-5 7 -9 2.08 6.66 17.37 o
-2 7 -9 2.10 3.42 17.92 o
-4 8 -9 0.64 -8.60 24.50 o
-1 1 -8 124.69 121.06 10.79 o
0 2 -8 91.38 101.74 13.94 o
-2 3 -8 69.33 83.96 9.44 o
-4 4 -8 32.39 50.05 11.29 o
-1 4 -8 55.96 73.69 11.97 o
-3 5 -8 26.54 28.83 11.55 o
0 5 -8 8.86 20.33 15.79 o
-5 6 -8 6.62 8.40 12.08 o
-2 6 -8 6.73 9.83 11.22 o
-7 7 -8 2.15 8.97 16.87 o
-4 7 -8 3.23 16.59 13.11 o
-1 7 -8 1.29 5.72 12.73 o
-6 8 -8 1.05 -2.10 16.83 o
-3 8 -8 1.65 -0.47 12.95 o
-5 9 -8 1.10 4.38 18.81 o
0 1 -7 110.85 107.31 9.77 o
-2 2 -7 9.63 14.12 7.85 o
-1 3 -7 19.60 23.31 8.28 o
-3 4 -7 2.66 3.24 6.98 o
0 4 -7 24.25 22.29 14.22 o
-5 5 -7 18.21 19.92 6.95 o
-2 5 -7 12.71 17.99 9.86 o
-4 6 -7 7.93 7.90 7.25 o
-1 6 -7 9.45 12.08 10.89 o
-6 7 -7 13.09 8.23 7.51 o
-3 7 -7 2.04 6.95 11.21 o
0 7 -7 9.16 12.48 17.56 o
-8 8 -7 1.70 18.54 30.12 o
-5 8 -7 1.24 -4.10 11.26 o
-2 8 -7 3.12 8.39 12.32 o
-7 9 -7 0.53 2.58 14.99 o
-4 9 -7 0.25 2.38 13.04 o
-1 9 -7 0.76 11.13 25.94 o
-6 10 -7 0.12 -20.73 20.73 o
0 0 -6 287.99 268.84 13.63 o
-1 2 -6 82.89 85.77 4.84 o
-3 3 -6 172.28 152.91 8.77 o
0 3 -6 310.10 312.23 10.30 o
-2 4 -6 228.81 218.76 5.83 o
-4 5 -6 55.06 50.36 4.86 o
-1 5 -6 50.18 53.79 8.67 o
-6 6 -6 4.15 2.99 10.52 o
-3 6 -6 30.70 26.82 4.48 o
0 6 -6 4.18 12.27 14.81 o
-5 7 -6 4.02 11.61 8.21 o
-2 7 -6 1.96 2.78 10.86 o
-7 8 -6 0.84 9.22 10.16 o
-4 8 -6 5.43 8.30 11.34 o
-1 8 -6 1.70 6.70 11.95 o
-9 9 -6 1.19 -3.87 30.71 o
-6 9 -6 2.35 0.24 14.21 o
-3 9 -6 4.26 10.33 12.84 o
0 9 -6 1.47 -4.67 25.01 o
-8 10 -6 0.93 11.12 34.89 o
-5 10 -6 2.39 -6.85 19.39 o
-1 1 -5 2734.20 2659.74 34.00 o
0 2 -5 1447.79 1237.20 10.29 o
-2 3 -5 560.20 500.77 6.44 o
-4 4 -5 206.90 217.58 6.38 o
-1 4 -5 537.60 471.52 5.68 o
-3 5 -5 163.29 163.59 3.63 o
0 5 -5 175.00 161.56 7.97 o
-5 6 -5 133.13 129.65 4.30 o
-2 6 -5 92.54 97.07 4.97 o
-7 7 -5 51.25 63.41 20.98 o
-4 7 -5 41.62 36.71 5.35 o
-1 7 -5 38.17 42.58 6.91 o
-6 8 -5 19.34 12.81 7.70 o
-3 8 -5 10.93 13.32 8.77 o
0 8 -5 9.60 6.84 16.00 o
-8 9 -5 2.38 7.77 13.51 o
-5 9 -5 2.99 2.76 10.94 o
-2 9 -5 5.35 1.18 11.73 o
-7 10 -5 0.81 -1.41 18.99 o
-4 10 -5 1.72 -7.37 14.76 o
-1 10 -5 0.49 -0.11 24.30 o
0 1 -4 1858.98 1537.07 9.29 o
-2 2 -4 1292.09 1103.46 12.75 o
-1 3 -4 2038.93 1729.62 6.77 o
-3 4 -4 686.76 659.89 7.23 o
0 4 -4 1017.44 883.68 13.41 o
-5 5 -4 188.29 215.20 8.83 o
-2 5 -4 781.20 747.03 5.84 o
-4 6 -4 222.26 228.26 4.85 o
-1 6 -4 80.55 87.70 4.94 o
-6 7 -4 49.13 47.93 7.26 o
-3 7 -4 87.65 86.64 5.16 o
0 7 -4 17.75 17.39 19.21 o
-8 8 -4 7.69 17.37 17.41 o
-5 8 -4 27.89 27.81 9.81 o
-2 8 -4 12.82 17.42 8.45 o
-7 9 -4 5.84 3.70 11.74 o
-4 9 -4 12.74 18.46 8.14 o
-1 9 -4 5.74 -0.60 9.41 o
-9 10 -4 1.91 17.65 23.83 o
-6 10 -4 3.82 -7.91 11.61 o
-3 10 -4 4.86 7.79 11.90 o
0 0 -3 21587.49 20599.43 236.10 o
-1 2 -3 2363.94 1985.49 10.53 o
-3 3 -3 44.86 40.37 4.98 o
0 3 -3 1204.12 1123.04 12.85 o
-2 4 -3 488.60 496.06 4.85 o
-4 5 -3 148.27 147.22 3.06 o
-1 5 -3 369.54 339.69 4.97 o
-6 6 -3 116.58 113.45 7.68 o
-3 6 -3 253.05 247.21 4.59 o
0 6 -3 122.88 119.60 8.83 o
-5 7 -3 95.25 83.31 3.48 o
-2 7 -3 74.56 67.24 5.09 o
-7 8 -3 20.24 19.90 13.93 o
-4 8 -3 31.36 26.22 3.08 o
-1 8 -3 11.42 3.68 8.17 o
-9 9 -3 3.38 2.57 31.64 o
-6 9 -3 8.09 10.87 10.00 o
-3 9 -3 10.17 9.10 8.38 o
0 9 -3 4.63 3.32 15.77 o
-8 10 -3 2.27 -5.55 16.45 o
-5 10 -3 4.94 9.31 11.90 o
-2 10 -3 3.98 4.96 12.64 o
-7 11 -3 1.02 7.17 22.24 o
-4 11 -3 1.72 10.76 25.31 o
-1 1 -2 7018.63 8969.70 24.97 o
0 2 -2 1397.82 1583.67 9.37 o
-2 3 -2 75.38 79.22 3.42 o
-4 4 -2 25.72 31.82 5.60 o
-1 4 -2 288.52 289.44 4.18 o
-3 5 -2 150.43 149.30 3.91 o
0 5 -2 275.50 313.24 9.10 o
-5 6 -2 238.83 228.34 5.77 o
-2 6 -2 213.85 222.47 4.41 o
-7 7 -2 111.16 89.62 15.52 o
-4 7 -2 126.41 118.52 4.72 o
-1 7 -2 66.53 64.88 4.96 o
-6 8 -2 37.99 28.01 7.90 o
-3 8 -2 26.44 29.03 4.62 o
0 8 -2 14.54 18.14 12.55 o
-8 9 -2 4.92 14.95 13.94 o
-5 9 -2 7.06 3.46 7.71 o
-2 9 -2 7.40 5.30 8.11 o
-7 10 -2 1.98 21.41 15.08 o
-4 10 -2 2.44 -3.45 11.61 o
-1 10 -2 1.74 2.26 11.44 o
-9 11 -2 0.60 -21.91 31.86 o
-6 11 -2 1.22 15.62 43.54 o
-3 11 -2 1.20 11.96 16.64 o
0 1 -1 2156.50 2834.58 20.96 o
-2 2 -1 2345.69 2602.39 6.78 o
-1 3 -1 5471.73 5845.71 37.10 o
-3 4 -1 1336.76 1381.63 14.74 o
0 4 -1 2063.01 2222.62 13.46 o
-5 5 -1 210.80 201.16 8.33 o
-2 5 -1 1849.26 2079.38 17.26 o
-4 6 -1 511.72 536.42 6.83 o
-1 6 -1 120.92 138.90 3.71 o
-6 7 -1 23.18 18.98 5.42 o
-3 7 -1 246.32 273.56 4.82 o
0 7 -1 6.01 8.09 10.32 o
-8 8 -1 7.78 47.94 24.61 o
-5 8 -1 71.48 62.55 6.52 o
-2 8 -1 19.74 19.64 2.62 o
-7 9 -1 12.28 15.99 8.66 o
-4 9 -1 35.83 32.15 6.23 o
-1 9 -1 10.08 11.76 9.09 o
-9 10 -1 5.26 11.23 20.66 o
-6 10 -1 10.04 -10.52 14.57 o
-3 10 -1 10.21 14.38 10.96 o
0 10 -1 3.46 -7.87 27.96 o
-8 11 -1 2.23 20.63 27.67 o
-5 11 -1 2.93 4.77 14.70 o
-2 11 -1 2.22 13.49 20.71 o
-1 2 0 14918.67 16753.99 111.19 o
0 3 0 1933.10 1892.58 13.22 o
-2 4 0 573.52 543.04 5.23 o
-4 5 0 910.15 934.76 9.25 o
-1 5 0 932.01 960.98 12.79 o
-6 6 0 524.98 566.88 11.72 o
-3 6 0 764.56 796.94 8.43 o
0 6 0 516.06 537.56 12.22 o
-5 7 0 329.43 356.70 7.04 o
-2 7 0 325.29 325.75 10.11 o
-7 8 0 60.43 65.93 5.96 o
-4 8 0 85.42 86.65 4.57 o
-1 8 0 59.70 66.77 7.57 o
-9 9 0 3.69 28.07 27.75 o
-6 9 0 12.14 17.98 7.14 o
-3 9 0 12.51 11.20 9.66 o
0 9 0 3.81 -11.40 18.73 o
-8 10 0 2.16 10.26 15.30 o
-5 10 0 1.91 21.86 13.36 o
-2 10 0 2.32 4.07 15.29 o
-7 11 0 1.45 -27.26 28.37 o
-4 11 0 1.52 -0.55 15.70 o
-1 1 1 2250.50 2871.66 11.75 o
0 2 1 2330.57 2616.85 11.83 o
-2 3 1 5245.94 5777.06 19.26 o
-4 4 1 1954.57 2181.09 50.97 o
-1 4 1 1310.27 1393.96 15.64 o
-3 5 1 1802.29 2022.64 27.08 o
0 5 1 203.38 197.37 8.80 o
-5 6 1 127.12 156.64 4.54 o
-2 6 1 505.62 550.67 9.92 o
-7 7 1 10.31 15.97 7.36 o
-4 7 1 247.69 246.95 5.84 o
-1 7 1 21.20 23.40 10.55 o
-6 8 1 20.36 18.20 4.14 o
-3 8 1 70.52 58.95 6.15 o
0 8 1 7.75 9.21 17.46 o
-8 9 1 9.63 31.18 27.88 o
-5 9 1 34.46 44.74 7.04 o
-2 9 1 12.16 9.75 13.53 o
-7 10 1 9.62 23.77 15.44 o
-4 10 1 9.74 17.18 14.12 o
-1 10 1 5.15 16.10 16.79 o
-6 11 1 2.79 18.50 16.50 o
-3 11 1 2.20 -19.14 22.00 o
0 1 2 6860.57 8839.89 51.54 o
-2 2 2 1294.49 1504.36 8.13 o
-1 3 2 111.36 112.11 3.44 o
-3 4 2 258.29 255.26 5.64 o
0 4 2 45.69 45.42 4.89 o
-5 5 2 261.87 297.66 7.45 o
-2 5 2 174.31 170.16 4.56 o
-4 6 2 219.18 240.98 6.30 o
-1 6 2 224.26 211.28 8.74 o
-6 7 2 61.34 65.21 4.97 o
-3 7 2 129.30 116.98 8.46 o
0 7 2 102.80 86.82 17.39 o
-8 8 2 13.19 14.55 23.69 o
-5 8 2 27.47 22.92 7.80 o
-2 8 2 35.82 29.26 9.57 o
-7 9 2 6.98 3.67 13.85 o
-4 9 2 8.33 4.17 9.48 o
-1 9 2 5.02 -0.37 14.69 o
-6 10 2 2.65 6.91 15.15 o
-3 10 2 2.38 1.80 11.43 o
0 10 2 1.01 -0.81 30.88 o
-5 11 2 1.27 13.67 25.82 o
0 0 3 22243.28 22619.97 238.72 o
-1 2 3 2517.55 2056.92 20.40 o
-3 3 3 1128.19 1068.18 21.39 o
0 3 3 60.77 50.56 4.29 o
-2 4 3 444.43 451.51 6.66 o
-4 5 3 372.22 337.68 8.68 o
-1 5 3 155.15 166.18 5.11 o
-6 6 3 140.30 138.98 8.09 o
-3 6 3 260.58 252.50 6.98 o
0 6 3 126.85 116.95 9.99 o
-5 7 3 83.56 83.84 10.04 o
-2 7 3 101.73 88.81 10.22 o
-7 8 3 13.00 22.61 13.46 o
-4 8 3 32.38 28.54 9.06 o
-1 8 3 22.02 21.41 15.54 o
-9 9 3 4.41 13.24 28.53 o
-6 9 3 9.28 16.02 14.00 o
-3 9 3 7.89 7.15 10.45 o
0 9 3 3.21 -0.78 26.31 o
-8 10 3 3.69 0.13 21.33 o
-5 10 3 4.31 12.19 14.43 o
-2 10 3 2.10 2.62 17.82 o
-1 1 4 1828.39 1566.73 22.70 o
0 2 4 1330.57 1102.27 10.20 o
-2 3 4 2052.99 1766.87 25.74 o
-4 4 4 1018.46 913.28 17.01 o
-1 4 4 715.23 664.74 9.90 o
-3 5 4 803.50 763.58 11.72 o
0 5 4 180.49 199.58 9.54 o
-5 6 4 79.57 77.22 4.38 o
-2 6 4 227.99 236.66 8.51 o
-7 7 4 13.94 13.60 22.78 o
-4 7 4 92.77 93.84 8.40 o
-1 7 4 44.17 61.64 14.97 o
-6 8 4 11.78 24.48 13.60 o
-3 8 4 29.16 32.21 12.49 o
0 8 4 7.20 24.97 26.31 o
-8 9 4 5.68 15.24 19.61 o
-5 9 4 13.45 15.13 10.03 o
-2 9 4 5.99 10.47 16.24 o
-7 10 4 4.98 -13.12 17.12 o
-4 10 4 4.07 -2.36 17.86 o
-1 10 4 2.08 5.33 28.78 o
0 1 5 2813.24 2792.58 16.22 o
-2 2 5 1427.08 1311.07 12.69 o
-1 3 5 514.32 446.42 6.64 o
-3 4 5 514.45 465.18 7.98 o
0 4 5 185.67 192.60 6.34 o
-5 5 5 177.98 184.36 8.97 o
-2 5 5 152.72 153.76 5.45 o
-4 6 5 94.62 98.59 6.07 o
-1 6 5 134.04 131.07 8.92 o
-6 7 5 39.00 37.88 7.13 o
-3 7 5 42.78 37.88 11.97 o
0 7 5 52.25 51.35 25.34 o
-8 8 5 9.45 4.65 26.27 o
-5 8 5 10.43 13.26 8.11 o
-2 8 5 19.64 15.27 16.03 o
-7 9 5 5.04 3.96 15.89 o
-4 9 5 2.51 0.67 11.90 o
-1 9 5 2.32 1.37 20.20 o
-6 10 5 1.48 0.46 28.20 o
-3 10 5 0.68 12.47 22.13 o
0 0 6 269.57 265.19 16.40 o
-1 2 6 66.79 61.87 2.61 o
-3 3 6 304.01 303.14 7.35 o
0 3 6 158.61 133.85 6.30 o
-2 4 6 224.03 201.49 5.88 o
-4 5 6 49.82 54.61 4.67 o
-1 5 6 51.16 41.61 5.39 o
-6 6 6 2.70 6.08 9.42 o
-3 6 6 31.41 32.38 8.78 o
0 6 6 2.78 3.54 23.84 o
-5 7 6 1.40 8.90 8.66 o
-2 7 6 3.82 6.90 15.54 o
-7 8 6 1.31 9.19 18.58 o
-4 8 6 5.40 7.37 9.17 o
-1 8 6 0.77 4.03 18.09 o
-6 9 6 4.10 -1.73 18.81 o
-3 9 6 2.31 4.49 13.90 o
-2 10 6 0.93 6.56 27.08 o
-1 1 7 110.93 106.93 4.02 o
0 2 7 11.48 20.03 5.89 o
-2 3 7 23.44 24.49 5.13 o
-4 4 7 27.43 31.90 6.64 o
-1 4 7 4.84 8.75 4.18 o
-3 5 7 15.96 22.17 6.61 o
0 5 7 17.97 27.05 9.48 o
-5 6 7 9.41 12.07 7.08 o
-2 6 7 8.85 13.67 11.22 o
-4 7 7 2.48 1.68 10.77 o
-1 7 7 12.81 21.47 17.64 o
-6 8 7 2.90 19.52 18.74 o
-3 8 7 1.33 6.12 13.42 o
0 8 7 1.66 16.65 27.48 o
-2 9 7 0.53 -3.96 25.46 o
0 1 8 140.20 133.78 9.43 o
-2 2 8 96.31 105.14 8.38 o
-1 3 8 68.68 76.25 6.73 o
-3 4 8 56.31 66.38 6.93 o
0 4 8 31.43 43.42 12.00 o
-5 5 8 10.18 21.18 10.72 o
-2 5 8 26.34 37.77 7.82 o
-4 6 8 7.37 13.85 9.53 o
-1 6 8 7.50 17.46 13.34 o
-3 7 8 3.49 0.73 10.87 o
0 7 8 2.57 11.54 29.16 o
-5 8 8 1.61 4.17 18.35 o
-2 8 8 1.21 -3.33 26.65 o
0 0 9 98.05 115.28 15.72 o
-1 2 9 53.19 68.95 7.10 o
-3 3 9 34.24 43.29 12.24 o
0 3 9 28.58 37.39 10.77 o
-2 4 9 24.46 33.98 8.71 o
-4 5 9 8.48 10.19 9.15 o
-1 5 9 10.65 24.21 12.31 o
-6 6 9 4.30 -3.83 13.77 o
-3 6 9 4.39 0.89 10.79 o
0 6 9 4.54 28.77 27.07 o
-5 7 9 1.91 9.38 15.01 o
-2 7 9 1.94 -1.02 27.72 o
-1 1 10 8.79 22.29 12.22 o
0 2 10 8.51 8.83 13.08 o
-2 3 10 7.14 6.97 8.14 o
-4 4 10 2.00 2.06 12.56 o
-1 4 10 5.61 12.09 9.24 o
-3 5 10 1.80 4.17 9.45 o
0 5 10 1.29 0.87 18.84 o
-5 6 10 0.69 3.70 14.28 o
-2 6 10 0.70 0.63 17.38 o
-4 7 10 0.38 1.70 21.84 o
0 1 11 2.97 5.07 13.29 o
-2 2 11 0.05 -8.53 13.10 o
-1 3 11 0.31 6.15 9.92 o
-3 4 11 0.44 11.04 10.84 o
0 4 11 0.46 21.35 28.56 o
-5 5 11 0.04 6.69 22.51 o
-2 5 11 0.38 -6.14 17.78 o
-4 6 11 0.03 10.26 22.78 o