#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/16/1501692.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1501692
loop_
_publ_author_name
'Migliorati, Valentina'
'Ballirano, Paolo'
'Gontrani, Lorenzo'
'Triolo, Alessandro'
'Caminiti, Ruggero'
_publ_section_title
;
 Thermal and structural properties of ethylammonium chloride and its
 mixture with water.
;
_journal_issue                   17
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              4887
_journal_page_last               4899
_journal_paper_doi               10.1021/jp2010138
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'C2 H8 Cl N'
_chemical_formula_weight         81.55
_chemical_name_systematic        ' ?'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             2010-05-18T16:38
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-05-18T16:38  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.1234(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.24909(14)
_cell_length_b                   6.00107(8)
_cell_length_c                   4.56111(7)
_cell_volume                     225.206(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.77479
_exptl_absorpt_correction_T_min  0.76997
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.10041    
Correction is not refined.
;
_pd_block_id
2010-05-18T16:38|65_OPT|paolo|Bruker_AXS_D8_Advance
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.022
_pd_meas_2theta_range_max        89.994
_pd_meas_2theta_range_min        8.0
_pd_meas_number_of_points        3728
_pd_phase_name                   ethyl
_pd_proc_2theta_range_inc        0.022
_pd_proc_2theta_range_max        89.994
_pd_proc_2theta_range_min        8.0
_pd_proc_info_datetime           2010-05-18T16:38:01
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 30 terms.
 Shifted Chebyshev function of 1st kind
      1:    483.447     2:   -421.423     3:    222.606     4:   -99.3720    
      5:    66.6860     6:   -68.4546     7:    84.9129     8:   -61.3068    
      9:    19.1612    10:    10.2530    11:   -10.6473    12:   -1.03335    
     13:    16.5026    14:   -21.9038    15:    17.5356    16:   -8.33216    
     17:    5.64956    18:   -8.42933    19:    11.7801    20:   -11.9944    
     21:    10.4312    22:   -8.08686    23:    6.84866    24:   -3.66725    
     25:   0.760354    26:   0.526666    27:   0.962878    28:   -1.00198    
     29:   -2.16767    30:    2.42572    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   1.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0463
_pd_proc_ls_prof_wR_expected     0.0426
_pd_proc_ls_prof_wR_factor       0.0604
_pd_proc_number_of_points        3728
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.43
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_restraints     27
_refine_ls_R_Fsqd_factor         0.06914
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.094
_reflns_d_resolution_low         8.228
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             408
_cod_data_source_file            jp2010138_si_008.cif
_cod_data_source_block           65_OPT_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (47
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (23 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'p 21/m'
_cod_database_code               1501692
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z
-1 -x,-y,-z
-2 +x,-y+1/2,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cl Cl 0.15439(20) 0.75 0.3864(4) 1.0 Uiso 0.0340(4) 2
N N 0.12508(33) 0.25 0.1429(6) 1.0 Uiso 0.0383(12) 2
C C1 0.26617(31) 0.25 -0.0349(6) 1.0 Uiso 0.0383(12) 2
C C2 0.4216(4) 0.25 0.1701(7) 1.0 Uiso 0.0383(12) 2
H H1 0.0243(5) 0.25 0.0158(14) 1.0 Uiso 0.0574(18) 2
H H2 0.5162(5) 0.25 0.0521(12) 1.0 Uiso 0.0574(18) 2
H H3 0.1285(9) 0.1166(5) 0.2675(9) 1.0 Uiso 0.0574(18) 4
H H4 0.2651(8) 0.1159(5) -0.1575(9) 1.0 Uiso 0.0574(18) 4
H H5 0.4229(9) 0.1159(5) 0.2933(9) 1.0 Uiso 0.0574(18) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Cl 2.0 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550
47.7784 -9.5574 International_Tables_Vol_C
N 2.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 4.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
H 16.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540598 1.000 K\a~1~ 1
1.544390 0.380 K\a~2~ 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Cl H3 76.27(14) 2_555 1_565 n
H1 Cl H3 76.27(14) 2_555 -2_565 n
H3 Cl H3 151.04(24) 1_565 -2_565 n
C1 N H1 110.3(4) 1_555 1_555 n
C1 N H3 109.3(4) 1_555 1_555 n
C1 N H3 109.3(4) 1_555 -2_565 n
H1 N H3 109.3(5) 1_555 1_555 n
H1 N H3 109.3(5) 1_555 -2_565 n
H3 N H3 109.4(5) 1_555 -2_565 n
N C1 C2 108.97(24) 1_555 1_555 n
N C1 H4 110.0(4) 1_555 1_555 n
N C1 H4 110.0(4) 1_555 -2_565 n
C2 C1 H4 108.7(4) 1_555 1_555 n
C2 C1 H4 108.7(4) 1_555 -2_565 n
H4 C1 H4 110.5(5) 1_555 -2_565 n
C1 C2 H2 109.2(4) 1_555 1_555 n
C1 C2 H5 108.9(4) 1_555 1_555 n
C1 C2 H5 108.9(4) 1_555 -2_565 n
H2 C2 H5 109.8(5) 1_555 1_555 n
H2 C2 H5 109.8(5) 1_555 -2_565 n
H5 C2 H5 110.2(5) 1_555 -2_565 n
Cl H1 N 162.5(5) 2_545 1_555 n
Cl H3 N 157.9(4) 1_545 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl H1 2.269(6) 2_555 n
Cl H3 2.2721(30) 1_565 n
Cl H3 2.2721(30) -2_555 n
N C1 1.466(4) 1_555 n
N H1 0.979(6) 1_555 n
N H3 0.981(4) 1_555 n
N H3 0.981(4) -2_555 n
N H4 2.022(6) 1_555 n
N H4 2.022(6) -2_555 n
C1 N 1.466(4) 1_555 n
C1 C2 1.531(4) 1_555 n
C1 H1 2.025(5) 1_555 n
C1 H2 2.072(5) 1_555 n
C1 H3 2.015(6) 1_555 n
C1 H3 2.015(6) -2_555 n
C1 H4 0.980(4) 1_555 n
C1 H4 0.980(4) -2_555 n
C1 H5 2.069(6) 1_555 n
C1 H5 2.069(6) -2_555 n
C2 C1 1.531(4) 1_555 n
C2 H2 0.980(6) 1_555 n
C2 H4 2.066(6) 1_555 n
C2 H4 2.066(6) -2_555 n
C2 H5 0.981(4) 1_555 n
C2 H5 0.981(4) -2_555 n
H1 Cl 2.269(6) 2_545 n
H1 N 0.979(6) 1_555 n
H1 C1 2.025(5) 1_555 n
H1 H3 1.599(7) 1_555 n
H1 H3 1.599(7) -2_555 n
H2 C1 2.072(5) 1_555 n
H2 C2 0.980(6) 1_555 n
H2 H5 1.604(7) 1_555 n
H2 H5 1.604(7) -2_555 n
H3 Cl 2.2721(30) 1_545 n
H3 N 0.981(4) 1_555 n
H3 C1 2.015(6) 1_555 n
H3 H1 1.599(7) 1_555 n
H3 H3 1.601(6) -2_555 n
H4 N 2.022(6) 1_555 n
H4 C1 0.980(4) 1_555 n
H4 C2 2.066(6) 1_555 n
H4 H4 1.609(6) -2_555 n
H5 C1 2.069(6) 1_555 n
H5 C2 0.981(4) 1_555 n
H5 H2 1.604(7) 1_555 n
H5 H5 1.609(6) -2_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1678.0 0.000596 1636.26904 1636.26843
1573.0 0.000636 1612.77051 1612.76965
1613.0 0.000620 1590.20325 1590.20227
1544.0 0.000648 1568.54553 1568.54492
1575.0 0.000635 1547.77002 1547.76941
1467.0 0.000682 1527.85132 1527.85071
1527.0 0.000655 1508.76489 1508.76453
1445.0 0.000692 1490.48608 1490.48572
1458.0 0.000686 1472.99158 1472.99121
1499.0 0.000667 1456.25586 1456.25562
1371.0 0.000729 1440.25378 1440.25330
1410.0 0.000709 1424.96484 1424.96484
1464.0 0.000683 1410.36328 1410.36340
1360.0 0.000735 1396.42798 1396.42786
1404.0 0.000712 1383.13477 1383.13489
1315.0 0.000760 1370.46216 1370.46179
1376.0 0.000727 1358.38879 1358.38831
1377.0 0.000726 1346.89124 1346.89111
1394.0 0.000717 1335.95056 1335.95032
1291.0 0.000775 1325.54565 1325.54565
1327.0 0.000754 1315.65515 1315.65515
1381.0 0.000724 1306.25977 1306.25989
1330.0 0.000752 1297.33936 1297.33948
1300.0 0.000769 1288.87659 1288.87622
1290.0 0.000775 1280.85071 1280.85034
1289.0 0.000776 1273.24377 1273.24353
1270.0 0.000787 1266.03870 1266.03870
1246.0 0.000803 1259.21765 1259.21753
1274.0 0.000785 1252.76306 1252.76343
1236.0 0.000809 1246.65942 1246.65906
1216.0 0.000822 1240.88940 1240.88953
1197.0 0.000835 1235.43799 1235.43787
1179.0 0.000848 1230.28918 1230.28906
1299.0 0.000770 1225.42859 1225.42834
1263.0 0.000792 1220.84131 1220.84106
1212.0 0.000825 1216.51294 1216.51318
1224.0 0.000817 1212.43005 1212.43018
1236.0 0.000809 1208.57983 1208.57947
1232.0 0.000812 1204.94824 1204.94800
1184.0 0.000845 1201.52332 1201.52332
1256.0 0.000796 1198.29260 1198.29248
1264.0 0.000791 1195.24524 1195.24451
1202.0 0.000832 1192.36853 1192.36841
1214.0 0.000824 1189.65247 1189.65234
1160.0 0.000862 1187.08606 1187.08569
1171.0 0.000854 1184.65857 1184.65857
1266.0 0.000790 1182.36060 1182.36011
1179.0 0.000848 1180.18250 1180.18250
1189.0 0.000841 1178.11511 1178.11499
1199.0 0.000834 1176.14941 1176.14966
1202.0 0.000832 1174.27698 1174.27686
1150.0 0.000870 1172.48987 1172.48950
1101.0 0.000908 1170.77954 1170.77905
1188.0 0.000842 1169.13855 1169.13831
1143.0 0.000875 1167.56042 1167.56018
1122.0 0.000891 1166.03760 1166.03760
1156.0 0.000865 1164.56360 1164.56311
1118.0 0.000894 1163.13171 1163.13171
1074.0 0.000931 1161.73645 1161.73621
1143.0 0.000875 1160.37195 1160.37183
1211.0 0.000826 1159.03247 1159.03223
1138.0 0.000879 1157.71265 1157.71277
1168.0 0.000856 1156.40784 1156.40784
1080.0 0.000926 1155.11316 1155.11292
1129.0 0.000886 1153.82458 1153.82446
1137.0 0.000880 1152.53687 1152.53674
1076.0 0.000929 1151.24707 1151.24670
1099.0 0.000910 1149.95093 1149.95068
1149.0 0.000870 1148.64514 1148.64478
1092.0 0.000916 1147.32593 1147.32568
1111.0 0.000900 1145.99084 1145.99072
1121.0 0.000892 1144.63635 1144.63611
1078.0 0.000928 1143.26025 1143.25989
1091.0 0.000917 1141.85925 1141.85889
1130.0 0.000885 1140.43213 1140.43152
1117.0 0.000895 1138.97559 1138.97522
1171.0 0.000854 1137.48828 1137.48816
1184.0 0.000845 1135.96826 1135.96814
1182.0 0.000846 1134.41467 1134.41431
1147.0 0.000872 1132.82446 1132.82422
1165.0 0.000858 1131.19751 1131.19702
1131.0 0.000884 1129.53186 1129.53149
1123.0 0.000890 1127.82703 1127.82678
1062.0 0.000942 1126.08154 1126.08142
1100.0 0.000909 1124.29553 1124.29504
1129.0 0.000886 1122.46729 1122.46704
1146.0 0.000873 1120.59656 1120.59644
1125.0 0.000889 1118.68323 1118.68298
1185.0 0.000844 1116.72705 1116.72656
1179.0 0.000848 1114.72693 1114.72681
1107.0 0.000903 1112.68408 1112.68359
1111.0 0.000900 1110.59705 1110.59656
1111.0 0.000900 1108.46667 1108.46643
1101.0 0.000908 1106.29333 1108.85071
1073.0 0.000932 1104.07690 1107.76318
1055.0 0.000948 1101.81763 1105.75891
1049.0 0.000953 1099.51599 1103.73975
1137.0 0.000880 1097.17200 1101.71045
1009.0 0.000991 1094.78723 1099.67664
1065.0 0.000939 1092.36169 1097.64478
1051.0 0.000951 1089.89624 1095.62280
1129.0 0.000886 1087.39026 1093.62073
1128.0 0.000887 1084.84668 1091.65002
1105.0 0.000905 1082.26514 1089.72595
1129.0 0.000886 1079.64648 1087.86682
1077.0 0.000929 1076.99121 1086.09558
1127.0 0.000887 1074.30139 1084.44409
1130.0 0.000885 1071.57690 1082.95093
1144.0 0.000874 1068.81921 1081.67285
1163.0 0.000860 1066.02954 1080.69324
1124.0 0.000890 1063.20850 1080.18140
1189.0 0.000841 1060.35754 1080.61401
1195.0 0.000837 1057.47766 1083.44897
1174.0 0.000852 1054.56958 1092.54382
1269.0 0.000788 1051.63550 1115.90967
1278.0 0.000782 1048.67529 1166.08997
1412.0 0.000708 1045.69080 1257.42297
1412.0 0.000708 1042.68347 1401.51123
1652.0 0.000605 1039.65393 1605.96204
1797.0 0.000556 1036.60364 1879.79285
2249.0 0.000445 1033.53345 2244.39526
2710.0 0.000369 1030.44507 2747.10278
3506.0 0.0002852 1027.33984 3464.72144
4417.0 0.0002264 1024.21814 4455.40186
5090.0 0.0001965 1021.08215 5620.58057
5977.0 0.0001673 1017.93268 6570.35791
6704.0 0.0001492 1014.77039 6742.49902
6672.0 0.0001499 1011.59692 5872.08105
5119.0 0.0001954 1008.41376 4346.22510
3172.0 0.0003153 1005.22174 2860.03101
1891.0 0.000529 1002.02209 1850.71033
1328.0 0.000753 998.81604 1337.31409
1176.0 0.000850 995.60425 1131.92139
1114.0 0.000898 992.38861 1061.21912
1023.0 0.000978 989.16980 1035.17517
994.0 0.001006 985.94885 1021.63788
984.0 0.001016 982.72717 1011.92212
940.0 0.001064 979.50555 1003.93719
942.0 0.001062 976.28503 997.04285
984.0 0.001016 973.06647 990.92340
953.0 0.001049 969.85156 985.37689
992.0 0.001008 966.64069 980.26404
909.0 0.001100 963.43475 975.48608
975.0 0.001026 960.23529 970.97205
926.0 0.001080 957.04297 966.66986
913.0 0.001095 953.85822 962.53943
926.0 0.001080 950.68256 958.55084
896.0 0.001116 947.51636 954.68134
974.0 0.001027 944.36090 950.91296
910.0 0.001099 941.21661 947.23108
938.0 0.001066 938.08472 939.71820
894.0 0.001119 934.96576 934.96552
894.0 0.001119 931.86017 931.85980
926.0 0.001080 928.76880 928.76868
893.0 0.001120 925.69287 925.69287
899.0 0.001112 922.63287 922.63269
951.0 0.001052 919.58911 919.58881
917.0 0.001091 916.56183 916.56158
1002.0 0.000998 913.55267 913.55255
899.0 0.001112 910.56146 910.56140
938.0 0.001066 907.58917 907.58911
883.0 0.001133 904.63629 904.63617
880.0 0.001136 901.70294 901.70288
887.0 0.001127 898.78973 898.78992
848.0 0.001179 895.89752 895.89752
867.0 0.001153 893.02667 893.02655
886.0 0.001129 890.17700 890.17700
861.0 0.001161 887.34955 887.34930
929.0 0.001076 884.54388 884.54382
873.0 0.001145 881.76160 881.76166
850.0 0.001176 879.00195 879.00189
873.0 0.001145 876.26593 876.26587
839.0 0.001192 873.55273 873.55249
860.0 0.001163 870.86389 870.86359
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257.0 . . .
