#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:43:57 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1322 $
#$URL: svn://crystallography.net/testcod/cif/1/00/00/1000031.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_1000031
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
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             2010-05-18T16:56
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-05-18T16:56  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.2836(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.26972(14)
_cell_length_b                   6.00243(8)
_cell_length_c                   4.56867(7)
_cell_volume                     226.148(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
2010-05-18T16:56|80_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           2010-05-18T16:56:28
_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:    478.261     2:   -409.632     3:    215.374     4:   -93.7725    
      5:    66.0093     6:   -68.7942     7:    86.1940     8:   -62.8332    
      9:    19.8610    10:    10.5190    11:   -10.8876    12:   -1.08525    
     13:    15.6020    14:   -21.0591    15:    16.1657    16:   -5.85712    
     17:    3.70104    18:   -5.82626    19:    9.93366    20:   -10.5004    
     21:    10.8550    22:   -6.80277    23:    5.63300    24:   -2.19545    
     25:  -0.595707    26:    1.67789    27:  -0.336196    28:   -1.71171    
     29:   -2.44153    30:    2.04292    
;
_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.
 #1(GU)   =   51.952 #2(GV)   =   14.413 #3(GW)   =   12.911
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    9.618
 #7(S/L)  =   0.0198 #8(H/L)  =   0.0197
 #9(trns) =     0.00 #10(shft)=  -3.5428
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 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        0.0462
_pd_proc_ls_prof_wR_expected     0.0429
_pd_proc_ls_prof_wR_factor       0.0605
_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         0.06919
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.091
_reflns_d_resolution_low         8.247
_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             410
_cod_data_source_file            jp2010138_si_011.cif
_cod_data_source_block           80_OPT_publ
_cod_original_sg_symbol_H-M      'p 21/m'
_cod_database_code               1000031
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
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 0.15359(20) 0.75 0.3862(4) 1.0 Uiso 0.0351(4) 2
N N 0.12476(33) 0.25 0.1440(6) 1.0 Uiso 0.0428(12) 2
C C1 0.26506(31) 0.25 -0.0328(6) 1.0 Uiso 0.0428(12) 2
C C2 0.4207(4) 0.25 0.1721(7) 1.0 Uiso 0.0428(12) 2
H H1 0.0241(5) 0.25 0.0165(13) 1.0 Uiso 0.0642(19) 2
H H2 0.5146(5) 0.25 0.0535(12) 1.0 Uiso 0.0642(19) 2
H H3 0.1275(9) 0.1168(5) 0.2688(9) 1.0 Uiso 0.0642(19) 4
H H4 0.2645(8) 0.1161(5) -0.1555(9) 1.0 Uiso 0.0642(19) 4
H H5 0.4223(9) 0.1157(5) 0.2946(9) 1.0 Uiso 0.0642(19) 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Cl H3 76.35(14) 2_555 . 1_565 N
H1 Cl H3 76.35(14) 2_555 . -2_565 N
H3 Cl H3 151.32(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 109.1(5) 1_555 . 1_555 N
H1 N H3 109.1(5) 1_555 . -2_565 N
H3 N H3 109.1(5) 1_555 . -2_565 N
N C1 C2 109.09(24) 1_555 . 1_555 N
N C1 H4 110.2(4) 1_555 . 1_555 N
N C1 H4 110.2(4) 1_555 . -2_565 N
C2 C1 H4 108.5(4) 1_555 . 1_555 N
C2 C1 H4 108.5(4) 1_555 . -2_565 N
H4 C1 H4 110.2(5) 1_555 . -2_565 N
C1 C2 H2 109.0(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 110.5(5) 1_555 . -2_565 N
Cl H1 N 162.3(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_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl H1 2.267(6) . 2_555 N
Cl H3 2.2728(30) . 1_565 N
Cl H3 2.2728(30) . -2_555 N
N C1 1.462(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 1.462(4) . 1_555 N
C1 C2 1.534(4) . 1_555 N
C1 H1 2.022(5) . 1_555 N
C1 H2 2.072(5) . 1_555 N
C1 H3 2.017(6) . 1_555 N
C1 H3 2.017(6) . -2_555 N
C1 H4 0.980(4) . 1_555 N
C1 H4 0.980(4) . -2_555 N
C1 H5 2.070(6) . 1_555 N
C1 H5 2.070(6) . -2_555 N
C2 C1 1.534(4) . 1_555 N
C2 H2 0.980(6) . 1_555 N
C2 H4 2.065(6) . 1_555 N
C2 H4 2.065(6) . -2_555 N
C2 H5 0.981(4) . 1_555 N
C2 H5 0.981(4) . -2_555 N
H1 Cl 2.267(6) . 2_545 N
H1 N 0.980(5) . 1_555 N
H1 C1 2.022(5) . 1_555 N
H1 H3 1.597(7) . 1_555 N
H1 H3 1.597(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 2.2728(30) . 1_545 N
H3 N 0.981(4) . 1_555 N
H3 C1 2.017(6) . 1_555 N
H3 H1 1.597(7) . 1_555 N
H3 H3 1.599(6) . -2_555 N
H4 N 2.022(6) . 1_555 N
H4 C1 0.980(4) . 1_555 N
H4 C2 2.065(6) . 1_555 N
H4 H4 1.607(6) . -2_555 N
H5 C1 2.070(6) . 1_555 N
H5 C2 0.981(4) . 1_555 N
H5 H2 1.604(7) . 1_555 N
H5 H5 1.612(6) . -2_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1612.0 0.000620 1589.15869 1589.16052
1498.0 0.000668 1569.26807 1569.26917
1583.0 0.000632 1550.04932 1550.05066
1523.0 0.000657 1531.49365 1531.49451
1589.0 0.000629 1513.58398 1513.58508
1406.0 0.000711 1496.30798 1496.30896
1512.0 0.000661 1479.65198 1479.65259
1472.0 0.000679 1463.60168 1463.60181
1447.0 0.000691 1448.14404 1448.14404
1446.0 0.000692 1433.26379 1433.26367
1417.0 0.000706 1418.94531 1418.94507
1394.0 0.000717 1405.17627 1405.17603
1397.0 0.000716 1391.94153 1391.94141
1412.0 0.000708 1379.22668 1379.22705
1420.0 0.000704 1367.01709 1367.01709
1287.0 0.000777 1355.29871 1355.29883
1291.0 0.000775 1344.05762 1344.05762
1254.0 0.000797 1333.27747 1333.27698
1365.0 0.000733 1322.94580 1322.94592
1246.0 0.000803 1313.04944 1313.04895
1287.0 0.000777 1303.57251 1303.57190
1327.0 0.000754 1294.50171 1294.50073
1312.0 0.000762 1285.82336 1285.82275
1255.0 0.000797 1277.52441 1277.52393
1262.0 0.000792 1269.59119 1269.59058
1215.0 0.000823 1262.01001 1262.00916
1317.0 0.000759 1254.76843 1254.76782
1227.0 0.000815 1247.85352 1247.85254
1284.0 0.000779 1241.25232 1241.25171
1309.0 0.000764 1234.95337 1234.95288
1234.0 0.000810 1228.94397 1228.94360
1237.0 0.000808 1223.21179 1223.21094
1242.0 0.000805 1217.74500 1217.74451
1237.0 0.000808 1212.53320 1212.53259
1215.0 0.000823 1207.56421 1207.56348
1278.0 0.000782 1202.82690 1202.82629
1248.0 0.000801 1198.31128 1198.31079
1228.0 0.000814 1194.00610 1194.00537
1235.0 0.000810 1189.90161 1189.90100
1205.0 0.000830 1185.98767 1185.98730
1197.0 0.000835 1182.25354 1182.25342
1222.0 0.000818 1178.69141 1178.69080
1189.0 0.000841 1175.29065 1175.29028
1171.0 0.000854 1172.04297 1172.04260
1167.0 0.000857 1168.93945 1168.93933
1176.0 0.000850 1165.97131 1165.97046
1156.0 0.000865 1163.13013 1163.13000
1157.0 0.000864 1160.40869 1160.40808
1168.0 0.000856 1157.79895 1157.79822
1160.0 0.000862 1155.29285 1155.29236
1188.0 0.000842 1152.88318 1152.88232
1109.0 0.000902 1150.56360 1150.56323
1105.0 0.000905 1148.32654 1148.32605
1151.0 0.000869 1146.16577 1146.16528
1092.0 0.000916 1144.07520 1144.07458
1144.0 0.000874 1142.04785 1142.04785
1127.0 0.000887 1140.07922 1140.07861
1164.0 0.000859 1138.16309 1138.16235
1119.0 0.000894 1136.29297 1136.29297
1065.0 0.000939 1134.46545 1134.46545
1115.0 0.000897 1132.67444 1132.67419
1088.0 0.000919 1130.91577 1130.91516
1086.0 0.000921 1129.18347 1129.18311
1085.0 0.000922 1127.47522 1127.47473
1100.0 0.000909 1125.78540 1125.78455
1082.0 0.000924 1124.11023 1124.10950
1078.0 0.000928 1122.44653 1122.44592
1075.0 0.000930 1120.78967 1120.78894
1106.0 0.000904 1119.13770 1119.13696
1096.0 0.000912 1117.48633 1117.48547
1084.0 0.000923 1115.83240 1115.83191
1079.0 0.000927 1114.17407 1114.17334
1033.0 0.000968 1112.50696 1112.50635
1103.0 0.000907 1110.83044 1110.82959
1099.0 0.000910 1109.14050 1109.14038
1112.0 0.000899 1107.43579 1107.43530
1143.0 0.000875 1105.71387 1105.71338
1108.0 0.000903 1103.97302 1103.97241
1080.0 0.000926 1102.21130 1102.21057
1084.0 0.000923 1100.42712 1100.42651
1102.0 0.000907 1098.61792 1098.61755
1077.0 0.000929 1096.78442 1096.78369
1115.0 0.000897 1094.92371 1094.92285
1141.0 0.000876 1093.03528 1093.03418
1103.0 0.000907 1091.11768 1091.11682
1091.0 0.000917 1089.16980 1089.16943
1089.0 0.000918 1087.19165 1087.19080
1077.0 0.000929 1085.18225 1085.18127
1081.0 0.000925 1083.14026 1083.13989
1052.0 0.000951 1081.06580 1081.06531
1086.0 0.000921 1078.95862 1078.95825
1057.0 0.000946 1076.81763 1076.81653
1055.0 0.000948 1074.64307 1077.20581
1096.0 0.000912 1072.43494 1076.13062
1006.0 0.000994 1070.19324 1074.14539
1015.0 0.000985 1067.91687 1072.15405
1123.0 0.000890 1065.60742 1070.16162
1059.0 0.000944 1063.26392 1068.17285
1016.0 0.000984 1060.88721 1066.19336
1103.0 0.000907 1058.47729 1064.23206
1081.0 0.000925 1056.03406 1062.29773
1087.0 0.000920 1053.55884 1060.40283
1087.0 0.000920 1051.05115 1058.56177
1053.0 0.000950 1048.51233 1056.79333
1072.0 0.000933 1045.94226 1055.12146
1131.0 0.000884 1043.34216 1053.57678
1111.0 0.000900 1040.71155 1052.20166
1149.0 0.000870 1038.05237 1051.05298
1133.0 0.000883 1035.36401 1050.21851
1178.0 0.000849 1032.64856 1049.88196
1142.0 0.000876 1029.90613 1050.57385
1193.0 0.000838 1027.13782 1053.94434
1214.0 0.000824 1024.34326 1064.34631
1216.0 0.000822 1021.52484 1090.66821
1270.0 0.000787 1018.68292 1146.40735
1248.0 0.000801 1015.81824 1246.27039
1426.0 0.000701 1012.93176 1401.34619
1607.0 0.000622 1010.02460 1618.63721
1869.0 0.000535 1007.09766 1907.56104
2264.0 0.000442 1004.15125 2291.75635
2854.0 0.0003504 1001.18768 2823.54468
3584.0 0.0002790 998.20673 3586.56738
4562.0 0.0002192 995.21008 4638.95410
5323.0 0.0001879 992.19794 5855.91406
6187.0 0.0001616 989.17285 6791.22266
6955.0 0.0001438 986.13416 6845.48584
6595.0 0.0001516 983.08411 5807.80273
4926.0 0.0002030 980.02246 4172.16895
2833.0 0.000353 976.95166 2677.04614
1705.0 0.000587 973.87177 1719.18433
1193.0 0.000838 970.78418 1259.65796
1069.0 0.000935 967.68964 1085.62732
995.0 0.001005 964.58954 1027.48083
973.0 0.001028 961.48425 1005.29608
936.0 0.001068 958.37531 992.87811
979.0 0.001021 955.26337 983.61694
992.0 0.001008 952.15002 975.92761
940.0 0.001064 949.03577 969.26929
929.0 0.001076 945.92102 963.34955
921.0 0.001086 942.80737 957.97778
883.0 0.001133 939.69592 953.02112
918.0 0.001089 936.58740 948.38531
887.0 0.001127 933.48206 944.00165
895.0 0.001117 930.38147 939.82050
901.0 0.001110 927.28662 935.80359
949.0 0.001054 924.19800 931.92200
922.0 0.001085 921.11639 928.15356
924.0 0.001082 918.04272 924.48108
932.0 0.001073 914.97803 920.89081
892.0 0.001121 911.92261 913.52802
895.0 0.001117 908.87787 908.87732
911.0 0.001098 905.84412 905.84338
917.0 0.001091 902.82190 902.82153
874.0 0.001144 899.81226 899.81171
851.0 0.001175 896.81580 896.81555
867.0 0.001153 893.83392 893.83307
912.0 0.001096 890.86603 890.86542
917.0 0.001091 887.91302 887.91229
889.0 0.001125 884.97595 884.97522
835.0 0.001198 882.05548 882.05463
892.0 0.001121 879.15155 879.15094
886.0 0.001129 876.26532 876.26477
878.0 0.001139 873.39716 873.39642
851.0 0.001175 870.54712 870.54645
863.0 0.001159 867.71637 867.71594
858.0 0.001166 864.90527 864.90479
816.0 0.001225 862.11407 862.11359
891.0 0.001122 859.34326 859.34265
846.0 0.001182 856.59265 856.59229
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259.0 . . .
