#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/16/1501687.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_1501687
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             2010-05-18T14:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-05-18T14:13  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.8929(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.21673(14)
_cell_length_b                   5.99825(8)
_cell_length_c                   4.54871(7)
_cell_volume                     223.670(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.77477
_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
2010-05-18T14:13|40_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           2010-05-18T14:13:51
_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:    490.876     2:   -444.719     3:    240.387     4:   -107.538    
      5:    71.9887     6:   -68.5538     7:    85.8521     8:   -61.8862    
      9:    21.8645    10:    9.48441    11:   -9.15977    12:   -1.15740    
     13:    17.0254    14:   -22.0276    15:    18.7400    16:   -8.12936    
     17:    6.38898    18:   -8.58839    19:    12.1384    20:   -10.0944    
     21:    11.3338    22:   -5.57223    23:    7.27098    24:   -1.19804    
     25:  -6.373580E-0226:    3.41847    27:  -0.186377    28:   1.045230E-02
     29:   -2.77333    30:    3.95454    
;
_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        0.0460
_pd_proc_ls_prof_wR_expected     0.0425
_pd_proc_ls_prof_wR_factor       0.0601
_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         0.06151
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.091
_reflns_d_resolution_low         8.198
_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_003.cif
_cod_data_source_block           40_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               1501687
#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 0.15502(20) 0.75 0.3850(4) 1.0 Uiso 0.0262(4) 2
N N 0.12498(33) 0.25 0.1423(6) 1.0 Uiso 0.0340(12) 2
C C1 0.26734(31) 0.25 -0.0345(6) 1.0 Uiso 0.0340(12) 2
C C2 0.4235(4) 0.25 0.1699(7) 1.0 Uiso 0.0340(12) 2
H H1 0.0244(5) 0.25 0.0135(13) 1.0 Uiso 0.0510(17) 2
H H2 0.5180(5) 0.25 0.0494(12) 1.0 Uiso 0.0510(17) 2
H H3 0.1269(9) 0.1166(5) 0.2672(9) 1.0 Uiso 0.0510(17) 4
H H4 0.2667(8) 0.1162(5) -0.1583(9) 1.0 Uiso 0.0510(17) 4
H H5 0.4256(9) 0.1159(5) 0.2933(9) 1.0 Uiso 0.0510(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 76.12(14) 2_555 1_565 n
H1 Cl H3 76.12(14) 2_555 -2_565 n
H3 Cl H3 150.99(24) 1_565 -2_565 n
C1 N H1 110.2(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 109.0(5) 1_555 1_555 n
H1 N H3 109.0(5) 1_555 -2_565 n
H3 N H3 109.3(5) 1_555 -2_565 n
N C1 C2 109.51(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 110.0(5) 1_555 -2_565 n
C1 C2 H2 108.8(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 109.7(5) 1_555 1_555 n
H2 C2 H5 109.7(5) 1_555 -2_565 n
H5 C2 H5 110.3(5) 1_555 -2_565 n
Cl H1 N 163.4(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 2.257(6) 2_555 n
Cl H3 2.2715(30) 1_565 n
Cl H3 2.2715(30) -2_555 n
N C1 1.464(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 2.021(6) 1_555 n
N H4 2.021(6) -2_555 n
C1 N 1.464(4) 1_555 n
C1 C2 1.533(4) 1_555 n
C1 H1 2.023(5) 1_555 n
C1 H2 2.069(5) 1_555 n
C1 H3 2.018(6) 1_555 n
C1 H3 2.018(6) -2_555 n
C1 H4 0.980(4) 1_555 n
C1 H4 0.980(4) -2_555 n
C1 H5 2.073(6) 1_555 n
C1 H5 2.073(6) -2_555 n
C2 C1 1.533(4) 1_555 n
C2 H2 0.981(6) 1_555 n
C2 H4 2.067(6) 1_555 n
C2 H4 2.067(6) -2_555 n
C2 H5 0.980(4) 1_555 n
C2 H5 0.980(4) -2_555 n
H1 Cl 2.257(6) 2_545 n
H1 N 0.980(5) 1_555 n
H1 C1 2.023(5) 1_555 n
H1 H3 1.597(7) 1_555 n
H1 H3 1.597(7) -2_555 n
H2 C1 2.069(5) 1_555 n
H2 C2 0.981(6) 1_555 n
H2 H5 1.603(7) 1_555 n
H2 H5 1.603(7) -2_555 n
H3 Cl 2.2715(30) 1_545 n
H3 N 0.981(4) 1_555 n
H3 C1 2.018(6) 1_555 n
H3 H1 1.597(7) 1_555 n
H3 H3 1.600(6) -2_555 n
H4 N 2.021(6) 1_555 n
H4 C1 0.980(4) 1_555 n
H4 C2 2.067(6) 1_555 n
H4 H4 1.606(6) -2_555 n
H5 C1 2.073(6) 1_555 n
H5 C2 0.980(4) 1_555 n
H5 H2 1.603(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
1676.0 0.000597 1694.27893 1694.28125
1675.0 0.000597 1674.16760 1674.16907
1640.0 0.000610 1654.54871 1654.55017
1649.0 0.000606 1635.43311 1635.43433
1550.0 0.000645 1616.82190 1616.82324
1567.0 0.000638 1598.71948 1598.72070
1633.0 0.000612 1581.12732 1581.12866
1562.0 0.000640 1564.04614 1564.04724
1494.0 0.000669 1547.47668 1547.47754
1534.0 0.000652 1531.41614 1531.41687
1499.0 0.000667 1515.86084 1515.86194
1492.0 0.000670 1500.81018 1500.81104
1486.0 0.000673 1486.25745 1486.25818
1434.0 0.000697 1472.19958 1472.20020
1515.0 0.000660 1458.62830 1458.62915
1443.0 0.000693 1445.53918 1445.53979
1470.0 0.000680 1432.92493 1432.92542
1468.0 0.000681 1420.77661 1420.77686
1439.0 0.000695 1409.08740 1409.08777
1416.0 0.000706 1397.84851 1397.84924
1399.0 0.000715 1387.05078 1387.05151
1377.0 0.000726 1376.68518 1376.68530
1467.0 0.000682 1366.74109 1366.74158
1375.0 0.000727 1357.20972 1357.21008
1425.0 0.000702 1348.08057 1348.08118
1320.0 0.000758 1339.34229 1339.34302
1329.0 0.000752 1330.98596 1330.98669
1325.0 0.000755 1322.99976 1322.99976
1314.0 0.000761 1315.37244 1315.37244
1268.0 0.000789 1308.09424 1308.09436
1313.0 0.000762 1301.15344 1301.15369
1277.0 0.000783 1294.53955 1294.53992
1277.0 0.000783 1288.24023 1288.24060
1348.0 0.000742 1282.24622 1282.24670
1315.0 0.000760 1276.54553 1276.54553
1272.0 0.000786 1271.12708 1271.12720
1232.0 0.000812 1265.98022 1265.98035
1277.0 0.000783 1261.09387 1261.09412
1211.0 0.000826 1256.45801 1256.45850
1233.0 0.000811 1252.06165 1252.06140
1263.0 0.000792 1247.89331 1247.89343
1221.0 0.000819 1243.94397 1243.94409
1294.0 0.000773 1240.20288 1240.20313
1215.0 0.000823 1236.66003 1236.66028
1205.0 0.000830 1233.30566 1233.30591
1242.0 0.000805 1230.13013 1230.13037
1241.0 0.000806 1227.12341 1227.12390
1211.0 0.000826 1224.27673 1224.27710
1201.0 0.000833 1221.58069 1221.58093
1187.0 0.000842 1219.02673 1219.02710
1206.0 0.000829 1216.60547 1216.60571
1242.0 0.000805 1214.30859 1214.30884
1195.0 0.000837 1212.12793 1212.12817
1250.0 0.000800 1210.05591 1210.05615
1171.0 0.000854 1208.08301 1208.08337
1167.0 0.000857 1206.20361 1206.20386
1205.0 0.000830 1204.40942 1204.40955
1214.0 0.000824 1202.69263 1202.69287
1223.0 0.000818 1201.04749 1201.04761
1196.0 0.000836 1199.46619 1199.46643
1190.0 0.000840 1197.94287 1197.94324
1190.0 0.000840 1196.47107 1196.47107
1195.0 0.000837 1195.04480 1195.04504
1123.0 0.000890 1193.65759 1193.65808
1209.0 0.000827 1192.30505 1192.30518
1189.0 0.000841 1190.98059 1190.98059
1174.0 0.000852 1189.68005 1189.68042
1161.0 0.000861 1188.39746 1188.39783
1098.0 0.000911 1187.12903 1187.12939
1183.0 0.000845 1185.86938 1185.86975
1155.0 0.000866 1184.61487 1184.61548
1092.0 0.000916 1183.36145 1183.36157
1094.0 0.000914 1182.10437 1182.10449
1200.0 0.000833 1180.84021 1180.84070
1184.0 0.000845 1179.56616 1179.56653
1154.0 0.000867 1178.27844 1178.27893
1223.0 0.000818 1176.97375 1176.97400
1180.0 0.000847 1175.64917 1175.64978
1155.0 0.000866 1174.30225 1174.30225
1226.0 0.000816 1172.93018 1172.93066
1182.0 0.000846 1171.52979 1171.53027
1172.0 0.000853 1170.10046 1170.10107
1136.0 0.000880 1168.63892 1168.63928
1246.0 0.000803 1167.14380 1167.14368
1085.0 0.000922 1165.61218 1165.61243
1165.0 0.000858 1164.04382 1164.04431
1119.0 0.000894 1162.43726 1162.43762
1135.0 0.000881 1160.79041 1160.79065
1205.0 0.000830 1159.10205 1159.10229
1130.0 0.000885 1157.37195 1157.37219
1164.0 0.000859 1155.59802 1155.59827
1161.0 0.000861 1153.78015 1153.78076
1145.0 0.000873 1151.91797 1151.91846
1156.0 0.000865 1150.01001 1150.01086
1185.0 0.000844 1148.05750 1148.05750
1128.0 0.000887 1146.05823 1148.40869
1104.0 0.000906 1144.01257 1147.40161
1150.0 0.000870 1141.92053 1145.54590
1191.0 0.000840 1139.78162 1143.66931
1092.0 0.000916 1137.59717 1141.77625
1118.0 0.000894 1135.36658 1139.87183
1176.0 0.000850 1133.08984 1137.96118
1132.0 0.000883 1130.76770 1136.05188
1123.0 0.000890 1128.39990 1134.15344
1140.0 0.000877 1125.98828 1132.27588
1238.0 0.000808 1123.53101 1130.43359
1177.0 0.000850 1121.03125 1128.64465
1192.0 0.000839 1118.48792 1126.93030
1145.0 0.000873 1115.90247 1125.32007
1227.0 0.000815 1113.27588 1123.85352
1128.0 0.000887 1110.60815 1122.58423
1240.0 0.000806 1107.90112 1121.59766
1232.0 0.000812 1105.15527 1121.08472
1211.0 0.000826 1102.37097 1121.60791
1250.0 0.000800 1099.55042 1124.86230
1146.0 0.000873 1096.69421 1135.14270
1248.0 0.000801 1093.80334 1160.88416
1265.0 0.000791 1090.87854 1214.52380
1356.0 0.000737 1087.92188 1309.38037
1464.0 0.000683 1084.93335 1455.61426
1651.0 0.000606 1081.91528 1660.28027
1966.0 0.000509 1078.86829 1933.64014
2207.0 0.000453 1075.79370 2300.39575
2837.0 0.000352 1072.69238 2811.99268
3662.0 0.0002731 1069.56677 3542.70483
4370.0 0.0002288 1066.41711 4525.48828
5110.0 0.0001957 1063.24451 5609.23047
5931.0 0.0001686 1060.05090 6368.77295
6343.0 0.0001577 1056.83789 6300.50586
6139.0 0.0001629 1053.60547 5293.62012
4530.0 0.0002208 1050.35657 3823.76733
2750.0 0.000364 1047.09167 2518.69946
1727.0 0.000579 1043.81116 1691.54773
1269.0 0.000788 1040.51782 1294.21802
1155.0 0.000866 1037.21228 1141.93738
1062.0 0.000942 1033.89575 1089.94373
1021.0 0.000979 1030.57056 1069.60193
1028.0 0.000973 1027.23621 1058.00220
1005.0 0.000995 1023.89514 1049.22278
1014.0 0.000986 1020.54858 1041.82678
973.0 0.001028 1017.19714 1035.33240
1016.0 0.000984 1013.84265 1029.48425
1038.0 0.000963 1010.48541 1024.11572
1000.0 0.001000 1007.12793 1019.11182
989.0 0.001011 1003.77057 1014.39032
1023.0 0.000978 1000.41498 1009.89148
997.0 0.001003 997.06122 1005.56970
1029.0 0.000972 993.71167 1001.39392
980.0 0.001020 990.36633 997.33691
988.0 0.001012 987.02686 993.38110
945.0 0.001058 983.69470 989.51062
962.0 0.001040 980.37048 985.71399
1011.0 0.000989 977.05450 978.50696
925.0 0.001081 973.74860 973.74927
915.0 0.001093 970.45392 970.45447
981.0 0.001019 967.17096 967.17133
946.0 0.001057 963.90039 963.90088
962.0 0.001040 960.64337 960.64374
926.0 0.001080 957.40051 957.40106
921.0 0.001086 954.17322 954.17389
918.0 0.001089 950.96173 950.96246
895.0 0.001117 947.76733 947.76788
918.0 0.001089 944.59027 944.59076
943.0 0.001060 941.43127 941.43170
844.0 0.001185 938.29150 938.29224
891.0 0.001122 935.17133 935.17200
959.0 0.001043 932.07135 932.07208
944.0 0.001059 928.99219 928.99298
930.0 0.001075 925.93469 925.93524
915.0 0.001093 922.89911 922.89960
910.0 0.001099 919.88623 919.88666
884.0 0.001131 916.89642 916.89722
859.0 0.001164 913.92981 913.93036
913.0 0.001095 910.98743 910.98804
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248.0 . . .
