#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/16/1501688.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_1501688
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             2010-05-18T16:07
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-05-18T16:07  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.9367(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.22307(14)
_cell_length_b                   5.99899(8)
_cell_length_c                   4.55113(7)
_cell_volume                     223.978(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.77480
_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
2010-05-18T16:07|45_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           2010-05-18T16:07:46
_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:    487.537     2:   -441.416     3:    236.394     4:   -107.318    
      5:    69.2992     6:   -69.5363     7:    84.2403     8:   -62.3309    
      9:    20.9690    10:    8.49184    11:   -9.32216    12:   -2.14617    
     13:    17.4721    14:   -23.3595    15:    18.1878    16:   -8.15212    
     17:    5.58151    18:   -8.92976    19:    12.1399    20:   -11.8725    
     21:    11.4520    22:   -5.88105    23:    6.94055    24:   -1.38336    
     25:   0.377861    26:    2.81495    27:    1.05993    28:  -0.231921    
     29:   -1.81743    30:    2.74979    
;
_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        0.0457
_pd_proc_ls_prof_wR_expected     0.0426
_pd_proc_ls_prof_wR_factor       0.0603
_pd_proc_number_of_points        3728
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_restraints     27
_refine_ls_R_Fsqd_factor         0.06281
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.092
_reflns_d_resolution_low         8.204
_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             407
_cod_data_source_file            jp2010138_si_004.cif
_cod_data_source_block           45_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               1501688
#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 0.15509(20) 0.75 0.3855(4) 1.0 Uiso 0.0276(4) 2
N N 0.12528(33) 0.25 0.1431(6) 1.0 Uiso 0.0345(11) 2
C C1 0.26665(31) 0.25 -0.0361(6) 1.0 Uiso 0.0345(11) 2
C C2 0.4226(4) 0.25 0.1692(7) 1.0 Uiso 0.0345(11) 2
H H1 0.0244(5) 0.25 0.0152(13) 1.0 Uiso 0.0518(17) 2
H H2 0.5172(5) 0.25 0.0496(12) 1.0 Uiso 0.0518(17) 2
H H3 0.1279(9) 0.1168(5) 0.2682(9) 1.0 Uiso 0.0518(17) 4
H H4 0.2656(8) 0.1160(5) -0.1592(9) 1.0 Uiso 0.0518(17) 4
H H5 0.4243(9) 0.1161(5) 0.2930(9) 1.0 Uiso 0.0518(17) 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 151.21(24) 1_565 -2_565 n
C1 N H1 109.9(4) 1_555 1_555 n
C1 N H3 109.7(4) 1_555 1_555 n
C1 N H3 109.7(4) 1_555 -2_565 n
H1 N H3 109.2(5) 1_555 1_555 n
H1 N H3 109.2(5) 1_555 -2_565 n
H3 N H3 109.2(5) 1_555 -2_565 n
N C1 C2 108.84(23) 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 108.8(4) 1_555 1_555 n
C2 C1 H4 108.8(4) 1_555 -2_565 n
H4 C1 H4 110.3(5) 1_555 -2_565 n
C1 C2 H2 108.9(4) 1_555 1_555 n
C1 C2 H5 109.2(4) 1_555 1_555 n
C1 C2 H5 109.2(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 110.0(5) 1_555 -2_565 n
Cl H1 N 162.9(5) 2_545 1_555 n
Cl H3 N 157.5(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 2.266(6) 2_555 n
Cl H3 2.2716(30) 1_565 n
Cl H3 2.2716(30) -2_555 n
N C1 1.465(4) 1_555 n
N H1 0.980(5) 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 1.465(4) 1_555 n
C1 C2 1.534(4) 1_555 n
C1 H1 2.022(5) 1_555 n
C1 H2 2.070(5) 1_555 n
C1 H3 2.019(6) 1_555 n
C1 H3 2.019(6) -2_555 n
C1 H4 0.980(4) 1_555 n
C1 H4 0.980(4) -2_555 n
C1 H5 2.074(6) 1_555 n
C1 H5 2.074(6) -2_555 n
C2 C1 1.534(4) 1_555 n
C2 H2 0.980(6) 1_555 n
C2 H4 2.069(6) 1_555 n
C2 H4 2.069(6) -2_555 n
C2 H5 0.981(4) 1_555 n
C2 H5 0.981(4) -2_555 n
H1 Cl 2.266(6) 2_545 n
H1 N 0.980(5) 1_555 n
H1 C1 2.022(5) 1_555 n
H1 H3 1.598(7) 1_555 n
H1 H3 1.598(7) -2_555 n
H2 C1 2.070(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 2.2716(30) 1_545 n
H3 N 0.981(4) 1_555 n
H3 C1 2.019(6) 1_555 n
H3 H1 1.598(7) 1_555 n
H3 H3 1.598(6) -2_555 n
H4 N 2.022(6) 1_555 n
H4 C1 0.980(4) 1_555 n
H4 C2 2.069(6) 1_555 n
H4 H4 1.608(6) -2_555 n
H5 C1 2.074(6) 1_555 n
H5 C2 0.981(4) 1_555 n
H5 H2 1.604(7) 1_555 n
H5 H5 1.607(6) -2_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1733.0 0.000577 1689.01270 1689.01379
1620.0 0.000617 1666.72144 1666.72241
1629.0 0.000614 1645.17371 1645.17493
1599.0 0.000625 1624.36182 1624.36304
1638.0 0.000611 1604.26917 1604.26990
1537.0 0.000651 1584.88269 1584.88318
1504.0 0.000665 1566.18762 1566.18811
1498.0 0.000668 1548.17126 1548.17212
1573.0 0.000636 1530.81934 1530.81970
1481.0 0.000675 1514.11694 1514.11755
1541.0 0.000649 1498.04651 1498.04688
1495.0 0.000669 1482.59644 1482.59692
1426.0 0.000701 1467.75012 1467.75012
1470.0 0.000680 1453.49219 1453.49255
1439.0 0.000695 1439.80737 1439.80762
1497.0 0.000668 1426.68018 1426.68066
1448.0 0.000691 1414.09631 1414.09656
1440.0 0.000694 1402.03784 1402.03809
1404.0 0.000712 1390.49219 1390.49231
1489.0 0.000672 1379.44312 1379.44324
1408.0 0.000710 1368.87439 1368.87451
1374.0 0.000728 1358.77185 1358.77197
1300.0 0.000769 1349.12048 1349.12073
1326.0 0.000754 1339.90527 1339.90540
1305.0 0.000766 1331.11169 1331.11194
1331.0 0.000751 1322.72412 1322.72449
1340.0 0.000746 1314.72986 1314.72937
1308.0 0.000765 1307.11267 1307.11243
1274.0 0.000785 1299.85974 1299.85999
1320.0 0.000758 1292.95728 1292.95740
1330.0 0.000752 1286.39148 1286.39148
1233.0 0.000811 1280.14832 1280.14844
1276.0 0.000784 1274.21533 1274.21509
1256.0 0.000796 1268.57959 1268.57922
1226.0 0.000816 1263.22766 1263.22791
1295.0 0.000772 1258.14807 1258.14746
1312.0 0.000762 1253.32776 1253.32764
1225.0 0.000816 1248.75464 1248.75500
1240.0 0.000806 1244.41833 1244.41858
1220.0 0.000820 1240.30701 1240.30688
1267.0 0.000789 1236.40771 1236.40808
1200.0 0.000833 1232.71191 1232.71204
1281.0 0.000781 1229.20764 1229.20764
1181.0 0.000847 1225.88513 1225.88513
1227.0 0.000815 1222.73438 1222.73438
1203.0 0.000831 1219.74426 1219.74426
1245.0 0.000803 1216.90759 1216.90735
1211.0 0.000826 1214.21265 1214.21265
1232.0 0.000812 1211.65234 1211.65247
1207.0 0.000829 1209.21741 1209.21729
1214.0 0.000824 1206.89868 1206.89905
1246.0 0.000803 1204.68896 1204.68884
1176.0 0.000850 1202.57947 1202.57947
1215.0 0.000823 1200.56311 1200.56323
1161.0 0.000861 1198.63257 1198.63257
1169.0 0.000855 1196.78015 1196.78027
1172.0 0.000853 1194.99951 1194.99963
1228.0 0.000814 1193.28418 1193.28418
1130.0 0.000885 1191.62732 1191.62720
1135.0 0.000881 1190.02271 1190.02234
1175.0 0.000851 1188.46460 1188.46460
1188.0 0.000842 1186.94775 1186.94727
1205.0 0.000830 1185.46582 1185.46594
1175.0 0.000851 1184.01453 1184.01489
1180.0 0.000847 1182.58875 1182.58838
1122.0 0.000891 1181.18311 1181.18274
1187.0 0.000842 1179.79395 1179.79370
1187.0 0.000842 1178.41602 1178.41638
1191.0 0.000840 1177.04651 1177.04675
1113.0 0.000898 1175.68054 1175.68066
1174.0 0.000852 1174.31433 1174.31470
1154.0 0.000867 1172.94519 1172.94495
1098.0 0.000911 1171.56873 1171.56873
1201.0 0.000833 1170.18274 1170.18250
1124.0 0.000890 1168.78394 1168.78369
1170.0 0.000855 1167.36865 1167.36914
1190.0 0.000840 1165.93665 1165.93652
1112.0 0.000899 1164.48303 1164.48352
1118.0 0.000894 1163.00745 1163.00708
1184.0 0.000845 1161.50610 1161.50623
1158.0 0.000864 1159.97791 1159.97803
1136.0 0.000880 1158.42126 1158.42126
1192.0 0.000839 1156.83435 1156.83423
1172.0 0.000853 1155.21509 1155.21521
1123.0 0.000890 1153.56299 1153.56299
1197.0 0.000835 1151.87634 1151.87622
1087.0 0.000920 1150.15430 1150.15430
1178.0 0.000849 1148.39478 1148.39465
1148.0 0.000871 1146.59912 1146.59875
1115.0 0.000897 1144.76440 1144.76440
1151.0 0.000869 1142.89111 1142.89111
1118.0 0.000894 1140.97778 1140.97815
1174.0 0.000852 1139.02527 1139.02551
1161.0 0.000861 1137.03235 1137.03235
1138.0 0.000879 1134.99927 1137.31909
1149.0 0.000870 1132.92542 1135.39929
1115.0 0.000897 1130.81091 1134.38074
1091.0 0.000917 1128.65564 1132.47717
1117.0 0.000895 1126.45972 1130.56079
1133.0 0.000883 1124.22363 1128.63647
1080.0 0.000926 1121.94763 1126.70972
1073.0 0.000932 1119.63171 1124.78674
1137.0 0.000880 1117.27588 1122.87537
1140.0 0.000877 1114.88147 1120.98560
1125.0 0.000889 1112.44885 1119.13025
1134.0 0.000882 1109.97803 1117.32422
1121.0 0.000892 1107.46948 1115.58691
1152.0 0.000868 1104.92468 1113.94397
1169.0 0.000855 1102.34375 1112.42847
1155.0 0.000866 1099.72803 1111.08496
1193.0 0.000838 1097.07776 1109.97656
1186.0 0.000843 1094.39331 1109.21082
1256.0 0.000796 1091.67603 1109.05530
1211.0 0.000826 1088.92737 1110.32996
1251.0 0.000799 1086.14795 1115.42761
1278.0 0.000782 1083.33862 1130.00830
1246.0 0.000803 1080.50024 1164.28418
1313.0 0.000762 1077.63367 1231.86597
1413.0 0.000708 1074.74011 1345.65820
1506.0 0.000664 1071.82056 1514.45996
1802.0 0.000555 1068.87659 1745.23547
1948.0 0.000513 1065.90845 2051.55371
2410.0 0.000415 1062.91797 2466.26685
3124.0 0.0003201 1059.90503 3052.55273
3823.0 0.0002616 1056.87219 3886.82544
4722.0 0.0002118 1053.82007 4962.90088
5561.0 0.0001798 1050.74976 6032.72656
6231.0 0.0001605 1047.66174 6582.27490
6727.0 0.0001487 1044.55786 6161.14307
5796.0 0.0001725 1041.43933 4876.54688
4003.0 0.0002498 1038.30676 3354.12939
2298.0 0.000435 1035.16199 2171.84375
1468.0 0.000681 1032.00513 1502.32434
1194.0 0.000838 1028.83789 1211.22717
1084.0 0.000923 1025.66174 1107.46887
1083.0 0.000923 1022.47693 1071.82800
1039.0 0.000962 1019.28540 1055.96362
1029.0 0.000972 1016.08765 1045.63721
1011.0 0.000989 1012.88452 1037.41504
1030.0 0.000971 1009.67773 1030.39417
956.0 0.001046 1006.46808 1024.19922
927.0 0.001079 1003.25659 1018.60510
968.0 0.001033 1000.04443 1013.46088
1040.0 0.000962 996.83209 1008.66064
964.0 0.001037 993.62091 1004.12842
960.0 0.001042 990.41211 999.80878
955.0 0.001047 987.20642 995.65973
969.0 0.001032 984.00470 991.65045
926.0 0.001080 980.80780 987.75641
914.0 0.001094 977.61670 983.95966
944.0 0.001059 974.43268 980.24609
986.0 0.001014 971.25592 972.83521
929.0 0.001076 968.08789 968.08795
1019.0 0.000981 964.92883 964.92883
918.0 0.001089 961.78015 961.78046
912.0 0.001096 958.64197 958.64252
946.0 0.001057 955.51575 955.51624
938.0 0.001066 952.40179 952.40204
891.0 0.001122 949.30072 949.30109
980.0 0.001020 946.21405 946.21399
943.0 0.001060 943.14117 943.14117
969.0 0.001032 940.08356 940.08380
942.0 0.001062 937.04193 937.04193
899.0 0.001112 934.01611 934.01636
901.0 0.001110 931.00732 931.00806
931.0 0.001074 928.01678 928.01703
882.0 0.001134 925.04401 925.04407
884.0 0.001131 922.08936 922.08972
882.0 0.001134 919.15387 919.15411
898.0 0.001114 916.23840 916.23865
934.0 0.001071 913.34265 913.34302
861.0 0.001161 910.46747 910.46783
901.0 0.001110 907.61304 907.61322
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202.0 . . .
