#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:45:05 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1326 $
#$URL: svn://crystallography.net/testcod/cif/1/00/00/1000035.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_1000035
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             2010-05-18T16:15
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-05-18T16:15  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.9808(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.22913(14)
_cell_length_b                   5.99941(8)
_cell_length_c                   4.55352(7)
_cell_volume                     224.265(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
2010-05-18T16:15|50_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           2010-05-18T16:15:05
_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:    485.996     2:   -437.017     3:    233.700     4:   -106.529    
      5:    70.3704     6:   -70.1858     7:    86.4859     8:   -63.5453    
      9:    20.9745    10:    8.82004    11:   -9.13729    12:   -3.50388    
     13:    18.0895    14:   -24.1699    15:    19.0880    16:   -10.0067    
     17:    7.41840    18:   -10.2678    19:    13.0752    20:   -13.2288    
     21:    13.1939    22:   -8.07597    23:    7.64958    24:   -4.10483    
     25:    1.01641    26:    1.64553    27:   0.293318    28:  -0.649408    
     29:   -2.21877    30:    2.45585    
;
_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)   =   26.894 #2(GV)   =   20.588 #3(GW)   =   13.280
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    9.677
 #7(S/L)  =   0.0198 #8(H/L)  =   0.0197
 #9(trns) =     0.00 #10(shft)=  -3.5052
 #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        0.0457
_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         0.06301
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.092
_reflns_d_resolution_low         8.209
_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_005.cif
_cod_data_source_block           50_OPT_publ
_cod_original_sg_symbol_H-M      'p 21/m'
_cod_database_code               1000035
_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 0.15463(20) 0.75 0.3849(4) 1.0 Uiso 0.0293(4) 2
N N 0.12526(33) 0.25 0.1427(6) 1.0 Uiso 0.0336(11) 2
C C1 0.26711(31) 0.25 -0.0351(6) 1.0 Uiso 0.0336(11) 2
C C2 0.4234(4) 0.25 0.1692(7) 1.0 Uiso 0.0336(11) 2
H H1 0.0246(5) 0.25 0.0144(13) 1.0 Uiso 0.0504(17) 2
H H2 0.5176(5) 0.25 0.0488(12) 1.0 Uiso 0.0504(17) 2
H H3 0.1279(9) 0.1165(5) 0.2673(9) 1.0 Uiso 0.0504(17) 4
H H4 0.2659(8) 0.1161(5) -0.1583(9) 1.0 Uiso 0.0504(17) 4
H H5 0.4253(9) 0.1159(5) 0.2925(9) 1.0 Uiso 0.0504(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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Cl H3 76.30(14) 2_555 . 1_565 N
H1 Cl H3 76.30(14) 2_555 . -2_565 N
H3 Cl H3 151.19(24) 1_565 . -2_565 N
C1 N H1 110.1(4) 1_555 . 1_555 N
C1 N H3 109.4(4) 1_555 . 1_555 N
C1 N H3 109.4(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 109.5(5) 1_555 . -2_565 N
N C1 C2 109.36(24) 1_555 . 1_555 N
N C1 H4 109.9(4) 1_555 . 1_555 N
N C1 H4 109.9(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 110.2(5) 1_555 . -2_565 N
C1 C2 H2 108.9(4) 1_555 . 1_555 N
C1 C2 H5 109.1(4) 1_555 . 1_555 N
C1 C2 H5 109.1(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 163.1(5) 2_545 . 1_555 N
Cl H3 N 157.7(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 2.261(6) . 2_555 N
Cl H3 2.2703(30) . 1_565 N
Cl H3 2.2703(30) . -2_555 N
N C1 1.466(4) . 1_555 N
N H1 0.980(6) . 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 1.466(4) . 1_555 N
C1 C2 1.534(4) . 1_555 N
C1 H1 2.024(5) . 1_555 N
C1 H2 2.070(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 2.073(6) . 1_555 N
C1 H5 2.073(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 2.261(6) . 2_545 N
H1 N 0.980(6) . 1_555 N
H1 C1 2.024(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 2.2703(30) . 1_545 N
H3 N 0.981(4) . 1_555 N
H3 C1 2.017(6) . 1_555 N
H3 H1 1.598(7) . 1_555 N
H3 H3 1.601(6) . -2_555 N
H4 N 2.021(6) . 1_555 N
H4 C1 0.980(4) . 1_555 N
H4 C2 2.069(6) . 1_555 N
H4 H4 1.607(6) . -2_555 N
H5 C1 2.073(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
1679.0 0.000596 1704.35803 1704.35718
1699.0 0.000589 1678.42017 1678.41968
1646.0 0.000608 1653.48535 1653.48450
1571.0 0.000637 1629.53113 1629.53052
1612.0 0.000620 1606.53003 1606.52979
1511.0 0.000662 1584.45764 1584.45740
1547.0 0.000646 1563.28857 1563.28882
1591.0 0.000629 1542.99854 1542.99866
1485.0 0.000673 1523.56311 1523.56299
1570.0 0.000637 1504.95740 1504.95752
1443.0 0.000693 1487.15552 1487.15564
1468.0 0.000681 1470.13513 1470.13538
1454.0 0.000688 1453.87158 1453.87122
1473.0 0.000679 1438.34155 1438.34180
1430.0 0.000699 1423.52063 1423.52100
1481.0 0.000675 1409.38647 1409.38672
1429.0 0.000700 1395.91638 1395.91687
1412.0 0.000708 1383.08643 1383.08679
1414.0 0.000707 1370.87671 1370.87708
1384.0 0.000723 1359.26416 1359.26440
1343.0 0.000745 1348.22607 1348.22644
1359.0 0.000736 1337.74292 1337.74365
1360.0 0.000735 1327.79382 1327.79395
1400.0 0.000714 1318.35803 1318.35840
1313.0 0.000762 1309.41553 1309.41565
1343.0 0.000745 1300.94580 1300.94617
1266.0 0.000790 1292.93115 1292.93188
1268.0 0.000789 1285.35193 1285.35217
1246.0 0.000803 1278.18933 1278.18970
1208.0 0.000828 1271.42615 1271.42700
1187.0 0.000842 1265.04504 1265.04565
1254.0 0.000797 1259.02783 1259.02832
1227.0 0.000815 1253.35754 1253.35815
1203.0 0.000831 1248.01892 1248.01953
1292.0 0.000774 1242.99573 1242.99609
1271.0 0.000787 1238.27148 1238.27222
1233.0 0.000811 1233.83167 1233.83203
1278.0 0.000782 1229.66150 1229.66174
1248.0 0.000801 1225.74695 1225.74719
1173.0 0.000853 1222.07349 1222.07422
1254.0 0.000797 1218.62781 1218.62817
1228.0 0.000814 1215.39709 1215.39771
1260.0 0.000794 1212.36816 1212.36841
1230.0 0.000813 1209.52917 1209.52954
1150.0 0.000870 1206.86755 1206.86780
1150.0 0.000870 1204.37219 1204.37231
1167.0 0.000857 1202.03174 1202.03186
1207.0 0.000829 1199.83533 1199.83557
1233.0 0.000811 1197.77283 1197.77307
1217.0 0.000822 1195.83398 1195.83423
1127.0 0.000887 1194.00867 1194.00854
1219.0 0.000820 1192.28772 1192.28809
1212.0 0.000825 1190.66260 1190.66333
1209.0 0.000827 1189.12451 1189.12451
1210.0 0.000826 1187.66431 1187.66418
1170.0 0.000855 1186.27478 1186.27527
1225.0 0.000816 1184.94836 1184.94824
1146.0 0.000873 1183.67676 1183.67700
1155.0 0.000866 1182.45447 1182.45471
1189.0 0.000841 1181.27332 1181.27380
1193.0 0.000838 1180.12744 1180.12732
1165.0 0.000858 1179.01074 1179.01050
1125.0 0.000889 1177.91724 1177.91687
1218.0 0.000821 1176.84058 1176.84070
1122.0 0.000891 1175.77710 1175.77722
1176.0 0.000850 1174.72046 1174.72070
1149.0 0.000870 1173.66626 1173.66663
1140.0 0.000877 1172.61047 1172.61047
1162.0 0.000861 1171.54846 1171.54822
1148.0 0.000871 1170.47546 1170.47546
1193.0 0.000838 1169.38855 1169.38879
1121.0 0.000892 1168.28430 1168.28455
1125.0 0.000889 1167.15906 1167.15881
1106.0 0.000904 1166.00903 1166.00928
1132.0 0.000883 1164.83228 1164.83228
1184.0 0.000845 1163.62573 1163.62598
1139.0 0.000878 1162.38696 1162.38647
1155.0 0.000866 1161.11304 1161.11279
1187.0 0.000842 1159.80273 1159.80286
1196.0 0.000836 1158.45398 1158.45410
1174.0 0.000852 1157.06409 1157.06421
1179.0 0.000848 1155.63257 1155.63220
1163.0 0.000860 1154.15723 1154.15674
1116.0 0.000896 1152.63660 1152.63660
1126.0 0.000888 1151.07007 1151.07007
1069.0 0.000935 1149.45728 1149.45728
1130.0 0.000885 1147.79578 1147.79590
1114.0 0.000898 1146.08557 1146.08582
1183.0 0.000845 1144.32642 1144.32593
1148.0 0.000871 1142.51709 1142.51709
1104.0 0.000906 1140.65845 1140.65833
1161.0 0.000861 1138.74866 1138.74902
1162.0 0.000861 1136.78918 1136.78906
1150.0 0.000870 1134.77832 1134.77844
1109.0 0.000902 1132.71777 1135.11975
1142.0 0.000876 1130.60632 1134.06799
1159.0 0.000863 1128.44531 1132.14563
1149.0 0.000870 1126.23450 1130.19934
1049.0 0.000953 1123.97461 1128.23315
1099.0 0.000910 1121.66565 1126.25281
1098.0 0.000911 1119.30859 1124.26367
1067.0 0.000937 1116.90405 1122.27417
1109.0 0.000902 1114.45227 1120.29211
1149.0 0.000870 1111.95532 1118.32983
1235.0 0.000810 1109.41235 1116.40015
1164.0 0.000859 1106.82544 1114.52075
1189.0 0.000841 1104.19507 1112.71387
1194.0 0.000838 1101.52209 1111.00659
1143.0 0.000875 1098.80786 1109.43665
1169.0 0.000855 1096.05286 1108.05530
1205.0 0.000830 1093.25879 1106.93835
1157.0 0.000864 1090.42725 1106.23743
1190.0 0.000840 1087.55786 1106.37244
1169.0 0.000855 1084.65356 1108.62976
1207.0 0.000829 1081.71423 1116.45081
1231.0 0.000812 1078.74146 1137.11157
1271.0 0.000787 1075.73694 1182.27979
1340.0 0.000746 1072.70190 1265.73706
1400.0 0.000714 1069.63721 1399.09973
1552.0 0.000644 1066.54443 1590.16309
1769.0 0.000565 1063.42505 1847.49927
2147.0 0.000466 1060.28015 2190.56250
2615.0 0.000382 1057.11133 2662.67993
3437.0 0.0002910 1053.91931 3335.25562
4295.0 0.0002328 1050.70593 4266.18164
5001.0 0.0002000 1047.47302 5374.91357
5576.0 0.0001793 1044.22095 6311.17920
6616.0 0.0001511 1040.95142 6545.71289
6571.0 0.0001522 1037.66675 5791.51270
5310.0 0.0001883 1034.36658 4367.18164
3262.0 0.0003066 1031.05334 2925.04956
1897.0 0.000527 1027.72839 1912.93250
1358.0 0.000736 1024.39258 1381.75635
1180.0 0.000847 1021.04700 1163.19019
1067.0 0.000937 1017.69379 1086.78308
1082.0 0.000924 1014.33325 1059.11462
1037.0 0.000964 1010.96765 1045.30200
983.0 0.001017 1007.59772 1035.58557
1013.0 0.000987 1004.22437 1027.61096
962.0 0.001040 1000.84943 1020.69897
996.0 0.001004 997.47357 1014.53442
1019.0 0.000981 994.09869 1008.92035
966.0 0.001035 990.72485 1003.72198
996.0 0.001004 987.35382 998.84448
1009.0 0.000991 983.98737 994.21912
997.0 0.001003 980.62549 989.79541
957.0 0.001045 977.26941 985.53497
939.0 0.001065 973.92053 981.40930
961.0 0.001041 970.57959 977.39679
919.0 0.001088 967.24805 973.47961
980.0 0.001020 963.92633 969.64545
935.0 0.001070 960.61584 962.16949
953.0 0.001049 957.31708 957.31732
894.0 0.001119 954.03119 954.03131
942.0 0.001062 950.75916 950.75922
912.0 0.001096 947.50128 947.50159
960.0 0.001042 944.25934 944.25958
913.0 0.001095 941.03290 941.03296
914.0 0.001094 937.82336 937.82361
906.0 0.001104 934.63232 934.63208
879.0 0.001138 931.45856 931.45862
942.0 0.001062 928.30444 928.30438
934.0 0.001071 925.16956 925.16980
895.0 0.001117 922.05518 922.05518
908.0 0.001101 918.96179 918.96191
886.0 0.001129 915.88983 915.89014
905.0 0.001105 912.84021 912.84033
891.0 0.001122 909.81281 909.81293
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268.0 . . .
