#------------------------------------------------------------------------------
#$Date: 2016-04-02 23:02:37 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180909 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105069.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_2105069_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_coeditor_code           EB5013
_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           166
_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                   9.0207
_cell_length_b                   9.0207
_cell_length_c                   9.3690
_exptl_crystal_F_000             324.00
_reflns_d_resolution_high        0.6555
_cod_data_source_file            eb5013r-3msup2.hkl
_cod_data_source_block           r-3m
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' pyclcro3_355 in R-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            104.34
_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'
'-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 2 0 10885.99 11681.82 46.03 o
0 3 0 224.41 188.06 2.82 o
-2 4 0 35.20 33.84 1.58 o
-1 5 0 136.48 147.28 3.56 o
-3 6 0 76.95 90.09 3.96 o
0 6 0 52.43 39.31 4.53 o
-2 7 0 26.14 25.11 2.46 o
-4 8 0 4.69 5.35 4.68 o
-1 8 0 1.83 1.13 3.28 o
-3 9 0 0.37 2.85 3.59 o
0 9 0 0.03 6.16 8.81 o
-5 10 0 0.04 2.10 5.25 o
-2 10 0 0.02 7.54 5.89 o
-4 11 0 0.01 4.38 5.06 o
-1 11 0 0.00 1.15 5.74 o
-6 12 0 0.00 6.17 8.99 o
-3 12 0 0.00 0.66 6.71 o
-5 13 0 0.00 0.09 6.72 o
-1 1 1 1555.54 2254.22 46.15 o
0 2 1 1661.59 1549.07 15.01 o
-2 3 1 2142.46 1933.77 7.82 o
-4 4 1 516.97 552.38 20.71 o
-1 4 1 438.77 453.30 9.66 o
-3 5 1 373.75 464.09 6.01 o
0 5 1 41.95 30.67 4.42 o
-5 6 1 20.73 25.03 1.65 o
-2 6 1 62.88 76.77 2.21 o
-7 7 1 0.11 1.76 3.14 o
-4 7 1 18.32 20.59 1.86 o
-1 7 1 2.33 2.05 3.20 o
-6 8 1 0.78 2.37 2.62 o
-3 8 1 3.44 3.23 2.89 o
0 8 1 0.14 -2.18 6.32 o
-8 9 1 0.09 1.33 3.74 o
-5 9 1 0.82 -2.71 3.72 o
-2 9 1 0.21 2.73 4.09 o
-10 10 1 0.01 4.82 7.32 o
-7 10 1 0.07 2.14 4.05 o
-4 10 1 0.12 3.44 4.34 o
-1 10 1 0.02 3.01 5.85 o
-9 11 1 0.00 1.54 5.38 o
-6 11 1 0.01 3.92 4.54 o
-3 11 1 0.01 4.15 5.52 o
0 11 1 0.00 2.29 8.64 o
-8 12 1 0.00 2.42 5.55 o
-5 12 1 0.00 3.04 5.19 o
-2 12 1 0.00 4.72 6.68 o
-7 13 1 0.00 10.76 7.49 o
-4 13 1 0.00 -2.54 12.42 o
0 1 2 7229.87 8672.03 27.13 o
-2 2 2 1192.20 1212.60 12.51 o
-1 3 2 4.21 4.40 1.41 o
-3 4 2 118.58 93.78 1.90 o
0 4 2 1.16 1.98 1.63 o
-5 5 2 71.00 72.51 3.80 o
-2 5 2 9.54 10.16 1.80 o
-4 6 2 26.06 25.50 1.97 o
-1 6 2 29.52 23.68 2.13 o
-6 7 2 5.49 9.30 2.17 o
-3 7 2 8.33 6.28 2.19 o
0 7 2 4.75 3.50 2.96 o
-8 8 2 0.24 2.50 5.09 o
-5 8 2 0.99 0.89 1.62 o
-2 8 2 1.72 2.57 3.42 o
-7 9 2 0.09 0.09 3.33 o
-4 9 2 0.11 2.28 3.07 o
-1 9 2 0.04 -0.28 4.45 o
-9 10 2 0.00 6.92 4.08 o
-6 10 2 0.01 -2.44 3.72 o
-3 10 2 0.01 1.69 4.71 o
0 10 2 0.00 6.15 6.92 o
-11 11 2 0.00 7.07 11.54 o
-8 11 2 0.00 4.05 4.57 o
-5 11 2 0.00 1.92 4.39 o
-2 11 2 0.00 -0.08 6.28 o
-10 12 2 0.00 3.99 11.58 o
-7 12 2 0.00 5.80 5.17 o
-4 12 2 0.00 -5.85 5.85 o
-1 12 2 0.00 7.67 13.81 o
-9 13 2 0.00 -10.65 15.25 o
-6 13 2 0.00 4.61 6.88 o
0 0 3 5967.14 4596.50 29.70 o
-1 2 3 65.35 69.37 2.36 o
-3 3 3 463.03 396.97 4.32 o
0 3 3 64.82 67.53 4.51 o
-2 4 3 240.27 211.96 4.79 o
-4 5 3 38.40 37.18 2.40 o
-1 5 3 10.79 11.59 1.66 o
-6 6 3 0.38 1.43 3.60 o
-3 6 3 9.68 10.25 1.87 o
0 6 3 0.00 1.23 2.33 o
-5 7 3 0.03 0.70 2.20 o
-2 7 3 0.39 2.73 2.75 o
-7 8 3 0.00 1.23 2.78 o
-4 8 3 0.35 2.00 2.77 o
-1 8 3 0.02 0.24 4.60 o
-9 9 3 0.01 3.23 5.19 o
-6 9 3 0.06 0.57 2.73 o
-3 9 3 0.08 1.42 3.61 o
0 9 3 0.01 5.85 7.34 o
-8 10 3 0.01 1.68 4.04 o
-5 10 3 0.03 2.23 4.09 o
-2 10 3 0.01 2.88 4.77 o
-10 11 3 0.00 2.84 5.53 o
-7 11 3 0.00 1.76 4.14 o
-4 11 3 0.00 1.61 6.25 o
-1 11 3 0.00 3.51 6.51 o
-9 12 3 0.00 6.72 6.17 o
-6 12 3 0.00 -1.21 5.87 o
-3 12 3 0.00 3.98 6.83 o
-8 13 3 0.00 6.08 10.28 o
-5 13 3 0.00 -1.08 8.70 o
-1 1 4 122.47 117.01 2.70 o
0 2 4 0.04 0.47 2.33 o
-2 3 4 0.94 3.55 2.28 o
-4 4 4 4.48 1.67 3.38 o
-1 4 4 2.96 2.20 1.17 o
-3 5 4 0.06 4.49 3.23 o
0 5 4 1.83 3.13 3.13 o
-5 6 4 1.17 1.97 2.53 o
-2 6 4 0.20 1.52 2.15 o
-7 7 4 0.37 3.18 4.20 o
-4 7 4 0.02 2.91 2.20 o
-1 7 4 0.91 0.55 2.92 o
-6 8 4 0.06 1.73 2.71 o
-3 8 4 0.02 0.33 3.17 o
0 8 4 0.03 -3.56 7.07 o
-8 9 4 0.00 -0.37 3.58 o
-5 9 4 0.00 0.86 3.36 o
-2 9 4 0.00 0.10 4.65 o
-10 10 4 0.00 3.71 7.57 o
-7 10 4 0.00 1.99 4.14 o
-4 10 4 0.00 1.40 3.97 o
-1 10 4 0.00 0.45 5.36 o
-9 11 4 0.00 0.83 5.38 o
-6 11 4 0.00 3.46 4.38 o
-3 11 4 0.00 -3.46 6.43 o
-8 12 4 0.00 4.95 5.23 o
-5 12 4 0.00 5.88 6.64 o
-2 12 4 0.00 4.48 12.72 o
-7 13 4 0.00 -3.19 10.59 o
0 1 5 226.58 217.76 5.65 o
-2 2 5 0.00 1.57 2.30 o
-1 3 5 20.12 28.50 2.29 o
-3 4 5 12.05 7.90 3.69 o
0 4 5 4.55 7.51 2.87 o
-5 5 5 0.26 1.50 3.35 o
-2 5 5 3.11 1.86 2.40 o
-4 6 5 0.02 3.77 3.47 o
-1 6 5 0.25 2.32 2.19 o
-6 7 5 0.16 1.19 2.50 o
-3 7 5 0.02 1.74 2.78 o
0 7 5 0.08 3.38 3.45 o
-8 8 5 0.00 0.74 6.55 o
-5 8 5 0.00 1.28 3.73 o
-2 8 5 0.01 2.27 3.80 o
-7 9 5 0.00 -0.39 3.79 o
-4 9 5 0.00 3.73 3.76 o
-1 9 5 0.00 -1.82 5.49 o
-9 10 5 0.00 1.12 5.65 o
-6 10 5 0.00 2.98 4.68 o
-3 10 5 0.00 1.56 5.11 o
0 10 5 0.00 4.68 8.80 o
-8 11 5 0.00 3.92 5.86 o
-5 11 5 0.00 2.96 5.87 o
-2 11 5 0.00 8.53 6.92 o
-7 12 5 0.00 1.20 7.46 o
-4 12 5 0.00 0.93 10.04 o
0 0 6 117.38 124.21 6.84 o
-1 2 6 9.52 8.40 1.98 o
-3 3 6 1.49 3.56 1.46 o
0 3 6 0.14 0.07 2.60 o
-2 4 6 1.88 5.99 3.11 o
-4 5 6 0.23 3.75 3.23 o
-1 5 6 0.03 -1.33 2.73 o
-6 6 6 0.13 2.89 2.45 o
-3 6 6 0.13 0.08 3.41 o
0 6 6 0.13 -1.00 3.40 o
-5 7 6 0.01 0.56 3.58 o
-2 7 6 0.01 -0.31 3.09 o
-7 8 6 0.01 1.10 4.99 o
-4 8 6 0.00 2.87 3.80 o
-1 8 6 0.00 4.16 5.32 o
-9 9 6 0.00 -0.81 8.89 o
-6 9 6 0.00 3.37 3.96 o
-3 9 6 0.00 -1.87 3.88 o
0 9 6 0.00 3.48 8.37 o
-8 10 6 0.00 0.61 6.37 o
-5 10 6 0.00 0.43 4.69 o
-2 10 6 0.00 3.92 5.63 o
-7 11 6 0.00 3.70 6.53 o
-4 11 6 0.00 2.84 6.60 o
-1 11 6 0.00 -2.35 12.96 o
-9 12 6 0.00 -0.19 17.26 o
-1 1 7 6.23 6.70 3.04 o
0 2 7 0.04 1.02 3.51 o
-2 3 7 0.38 0.64 2.84 o
-4 4 7 0.01 1.68 6.78 o
-1 4 7 0.74 0.61 2.85 o
-3 5 7 0.07 0.74 3.14 o
0 5 7 0.02 3.23 5.34 o
-5 6 7 0.05 2.96 2.72 o
-2 6 7 0.00 1.37 3.32 o
-7 7 7 0.01 2.11 6.47 o
-4 7 7 0.00 0.31 3.40 o
-1 7 7 0.03 -3.39 3.39 o
-6 8 7 0.00 -2.21 4.87 o
-3 8 7 0.00 2.25 3.84 o
0 8 7 0.00 -3.41 7.99 o
-8 9 7 0.00 3.11 6.15 o
-5 9 7 0.00 0.35 4.75 o
-2 9 7 0.00 1.22 5.89 o
-10 10 7 0.00 11.92 14.78 o
-7 10 7 0.00 -2.16 6.59 o
-4 10 7 0.00 -2.84 6.31 o
-1 10 7 0.00 1.11 8.69 o
-9 11 7 0.00 -16.10 16.10 o
-6 11 7 0.00 5.20 8.00 o
-3 11 7 0.00 -3.62 9.84 o
0 1 8 2.13 0.43 3.53 o
-2 2 8 0.00 1.05 3.10 o
-1 3 8 0.13 5.73 3.43 o
-3 4 8 0.22 3.68 4.06 o
0 4 8 0.05 2.37 5.63 o
-5 5 8 0.00 -1.36 7.24 o
-2 5 8 0.06 -1.33 3.52 o
-4 6 8 0.00 -1.99 4.17 o
-1 6 8 0.00 4.30 4.04 o
-6 7 8 0.00 3.59 5.00 o
-3 7 8 0.00 1.42 3.61 o
0 7 8 0.00 0.90 8.15 o
-8 8 8 0.00 2.03 7.34 o
-5 8 8 0.00 0.34 4.64 o
-2 8 8 0.00 1.89 4.72 o
-7 9 8 0.00 -2.77 5.56 o
-4 9 8 0.00 4.74 5.03 o
-1 9 8 0.00 4.68 6.26 o
-9 10 8 0.00 9.42 9.96 o
-6 10 8 0.00 -1.33 6.93 o
-3 10 8 0.00 -0.06 7.42 o
0 0 9 1.28 11.59 8.16 o
-1 2 9 0.11 6.86 3.63 o
-3 3 9 0.01 5.00 6.13 o
0 3 9 0.02 3.02 6.22 o
-2 4 9 0.02 2.02 3.75 o
-4 5 9 0.00 5.71 4.79 o
-1 5 9 0.00 3.69 4.30 o
-6 6 9 0.00 5.10 7.02 o
-3 6 9 0.00 0.66 3.90 o
0 6 9 0.00 0.55 6.14 o
-5 7 9 0.00 0.27 4.65 o
-2 7 9 0.00 2.93 5.01 o
-7 8 9 0.00 5.88 5.31 o
-4 8 9 0.00 3.30 5.38 o
-1 8 9 0.00 -6.32 6.32 o
-9 9 9 0.00 0.00 15.09 o
-6 9 9 0.00 3.29 6.26 o
-3 9 9 0.00 1.40 6.50 o
0 9 9 0.00 6.80 13.03 o
-1 1 10 0.05 7.19 5.26 o
0 2 10 0.00 -1.87 6.11 o
-2 3 10 0.01 1.07 3.98 o
-4 4 10 0.00 3.19 6.52 o
-1 4 10 0.01 2.01 4.63 o
-3 5 10 0.00 2.94 4.75 o
0 5 10 0.00 1.55 6.70 o
-5 6 10 0.00 2.20 4.93 o
-2 6 10 0.00 1.21 4.73 o
-7 7 10 0.00 4.65 7.50 o
-4 7 10 0.00 -1.16 5.56 o
-1 7 10 0.00 -4.29 6.43 o
-6 8 10 0.00 0.22 6.38 o
-3 8 10 0.00 2.33 5.48 o
0 8 10 0.00 -10.04 12.66 o
-5 9 10 0.00 3.41 7.52 o
-2 9 10 0.00 -13.68 13.68 o
0 1 11 0.01 1.75 5.86 o
-2 2 11 0.00 1.26 5.74 o
-1 3 11 0.00 -3.61 4.79 o
-3 4 11 0.00 1.35 5.37 o
0 4 11 0.00 3.74 7.22 o
-5 5 11 0.00 7.31 11.24 o
-2 5 11 0.00 0.90 5.13 o
-4 6 11 0.00 -2.53 5.87 o
-1 6 11 0.00 2.82 5.78 o
-6 7 11 0.00 2.68 6.93 o
-3 7 11 0.00 -1.20 5.83 o
-5 8 11 0.00 2.08 8.03 o
-2 8 11 0.00 3.47 14.24 o
0 0 12 0.00 3.52 13.33 o
-1 2 12 0.00 2.55 5.77 o
-3 3 12 0.00 12.29 8.71 o
0 3 12 0.00 -4.60 7.38 o
-2 4 12 0.00 4.27 5.23 o
-4 5 12 0.00 0.57 6.61 o
-1 5 12 0.00 2.04 5.58 o
-3 6 12 0.00 0.07 7.34 o
0 6 12 0.00 -7.85 13.14 o
-2 7 12 0.00 4.41 13.74 o
-1 1 13 0.00 2.78 8.79 o
0 2 13 0.00 3.92 8.91 o
-2 3 13 0.00 11.62 6.24 o
-4 4 13 0.00 11.49 15.93 o
-1 4 13 0.00 -2.99 8.34 o
-3 5 13 0.00 4.06 15.02 o