#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:44:26 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1324 $
#$URL: svn://crystallography.net/testcod/cif/1/00/00/1000033.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_1000033
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 Cl N'
_chemical_formula_weight         73.48
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_audit_creation_date             2010-05-25T13:20
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-05-25T13:20  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.05111(7)
_cell_length_b                   5.05111
_cell_length_c                   9.99493(24)
_cell_volume                     255.008(7)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2010-05-25T13:20|100_P4NMMM|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           2010-05-25T13:20:35
_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:    522.854     2:   -435.806     3:    193.084     4:   -73.0203    
      5:    69.3043     6:   -88.4581     7:    110.601     8:   -83.2246    
      9:    30.7759    10:    2.32854    11:   -5.96328    12:   -1.41967    
     13:    14.4351    14:   -24.0471    15:    20.9115    16:   -8.44214    
     17:   -3.39316    18:    6.43772    19:   -4.24317    20:   -4.66088    
     21:    9.73580    22:   -8.01590    23:   -2.36077    24:    9.98716    
     25:   -10.2717    26:    2.61171    27:    5.11427    28:   -7.34224    
     29:    3.67985    30:  -0.274768    
;
_pd_proc_ls_peak_cutoff          0.00050
_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)   =   31.466 #2(GV)   =    2.664 #3(GW)   =   12.544
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   14.550
 #7(S/L)  =   0.0198 #8(H/L)  =   0.0198
 #9(trns) =     0.00 #10(shft)=  -4.1666
 #11(stec)=     8.26 #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 0.0005 times the peak
   Aniso. broadening axis   0.0   1.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0423
_pd_proc_ls_prof_wR_expected     0.0442
_pd_proc_ls_prof_wR_factor       0.0548
_pd_proc_number_of_points        3728
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.25
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     9
_refine_ls_R_Fsqd_factor         0.12398
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.093
_reflns_d_resolution_low         9.995
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             170
_cod_data_source_file            jp2010138_si_012.cif
_cod_data_source_block           100_P4NMMM_publ
_cod_original_cell_volume        255.007(10)
_cod_original_sg_symbol_H-M      p4/nmm;2
_cod_original_formula_sum        'C2.00 Cl N'
_cod_database_code               1000033
_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 -y+1/2,+x,+z
3 -x+1/2,-y+1/2,+z
4 +y,-x+1/2,+z
5 -x+1/2,+y,+z
6 -y+1/2,-x+1/2,+z
7 +x,-y+1/2,+z
8 +y,+x,+z
-1 -x,-y,-z
-2 +y+1/2,-x,-z
-3 +x+1/2,+y+1/2,-z
-4 -y,+x+1/2,-z
-5 +x+1/2,-y,-z
-6 +y+1/2,+x+1/2,-z
-7 -x,+y+1/2,-z
-8 -y,-x,-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 0.25 0.25 0.66394(20) 1.0 Uiso 0.1847(11) 2
N N 0.75 0.75 0.64663(20) 1.0 Uiso 0.1640(24) 2
C C1 0.62948(30) 0.62948(30) 0.76521(15) 0.25 Uiso 0.1640(24) 8
C C2 0.75 0.75 0.89277(14) 1.0 Uiso 0.1640(24) 2
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
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
C1 N C1 49.11(11) 1_555 . 2_655 N
C1 N C1 71.99(18) 1_555 . 3_665 N
C1 N C1 49.11(11) 1_555 . 4_565 N
C1 N C1 49.11(11) 2_655 . 3_665 N
C1 N C1 71.99(18) 2_655 . 4_565 N
C1 N C1 49.11(11) 3_665 . 4_565 N
N C1 C1 65.44(6) 1_555 . 2_655 N
N C1 C1 54.01(9) 1_555 . 3_665 N
N C1 C1 65.44(6) 1_555 . 4_565 N
N C1 C2 109.98(15) 1_555 . 1_555 N
C1 C1 C1 45.0 2_655 . 3_665 N
C1 C1 C1 90.0 2_655 . 4_565 N
C1 C1 C2 66.69(5) 2_655 . 1_555 N
C1 C1 C1 45.0 3_665 . 4_565 N
C1 C1 C2 55.97(8) 3_665 . 1_555 N
C1 C1 C2 66.69(5) 4_565 . 1_555 N
C1 C2 C1 46.62(10) 1_555 . 2_655 N
C1 C2 C1 68.06(16) 1_555 . 3_665 N
C1 C2 C1 46.62(10) 1_555 . 4_565 N
C1 C2 C1 46.62(10) 2_655 . 3_665 N
C1 C2 C1 68.06(16) 2_655 . 4_565 N
C1 C2 C1 46.62(10) 3_665 . 4_565 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
N C1 1.4649(24) . 1_555 N
N C1 1.4649(24) . 2_655 N
N C1 1.4649(24) . 3_665 N
N C1 1.4649(24) . 4_565 N
C1 N 1.4649(24) . 1_555 N
C1 C1 1.2175(31) . 2_655 N
C1 C1 1.722(4) . 3_665 N
C1 C1 1.2175(31) . 4_565 N
C1 C2 1.5384(21) . 1_555 N
C2 C1 1.5384(21) . 1_555 N
C2 C1 1.5384(21) . 2_655 N
C2 C1 1.5384(21) . 3_665 N
C2 C1 1.5384(21) . 4_565 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1684.0 0.000594 1667.61023 1670.38672
1691.0 0.000591 1651.95569 1654.88684
1647.0 0.000607 1636.85193 1639.95166
1612.0 0.000620 1622.26855 1625.55151
1594.0 0.000627 1608.17065 1611.65369
1585.0 0.000631 1594.52966 1598.23132
1505.0 0.000664 1581.31702 1585.25879
1518.0 0.000659 1568.50610 1572.71277
1521.0 0.000657 1556.07312 1560.57214
1508.0 0.000663 1543.99463 1548.81799
1531.0 0.000653 1532.24768 1537.43176
1511.0 0.000662 1520.81299 1526.40125
1542.0 0.000649 1509.67163 1515.71350
1534.0 0.000652 1498.80615 1505.36023
1430.0 0.000699 1488.19849 1495.33496
1526.0 0.000655 1477.83496 1485.63660
1526.0 0.000655 1467.70056 1476.26843
1431.0 0.000699 1457.78113 1467.23816
1410.0 0.000709 1448.06604 1458.56372
1541.0 0.000649 1438.54321 1450.27209
1498.0 0.000668 1429.20105 1442.40747
1557.0 0.000642 1420.03113 1435.04663
1541.0 0.000649 1411.02319 1428.37866
1435.0 0.000697 1402.17017 1422.98413
1491.0 0.000671 1393.46375 1420.61108
1543.0 0.000648 1384.89612 1425.43347
1516.0 0.000660 1376.46265 1444.78125
1562.0 0.000640 1368.15601 1487.55322
1578.0 0.000634 1359.97131 1560.28601
1646.0 0.000608 1351.90381 1664.72876
1752.0 0.000571 1343.94885 1799.95923
1857.0 0.000539 1336.10229 1966.65613
1991.0 0.000502 1328.36011 2170.38379
2290.0 0.000437 1320.72070 2424.04370
2791.0 0.000358 1313.17981 2753.27466
3466.0 0.0002885 1305.73462 3207.58789
4263.0 0.0002346 1298.38379 3866.09326
4999.0 0.0002000 1291.12378 4787.22656
5686.0 0.0001759 1283.95459 5847.37549
6058.0 0.0001651 1276.87378 6591.60645
6574.0 0.0001521 1269.87878 6428.44971
5956.0 0.0001679 1262.96997 5246.35303
3974.0 0.0002516 1256.14587 3670.56348
2214.0 0.000452 1249.40552 2413.24243
1588.0 0.000630 1242.74805 1713.37476
1320.0 0.000758 1236.17224 1421.44983
1287.0 0.000777 1229.67920 1320.05957
1232.0 0.000812 1223.26660 1282.40564
1192.0 0.000839 1216.93555 1262.21497
1160.0 0.000862 1210.68433 1247.31567
1202.0 0.000832 1204.51367 1234.87744
1194.0 0.000838 1198.42371 1224.01709
1228.0 0.000814 1192.41357 1214.28394
1151.0 0.000869 1186.48315 1205.39209
1142.0 0.000876 1180.63269 1197.14514
1154.0 0.000867 1174.86206 1189.40869
1193.0 0.000838 1169.17114 1182.08569
1191.0 0.000840 1163.55969 1175.10291
1159.0 0.000863 1158.02881 1168.40869
1170.0 0.000855 1152.57678 1161.96204
1108.0 0.000903 1147.20422 1155.73206
1120.0 0.000893 1141.91150 1149.69421
1110.0 0.000901 1136.69788 1143.82935
1154.0 0.000867 1131.56372 1138.12305
1096.0 0.000912 1126.50867 1132.56201
1145.0 0.000873 1121.53198 1127.13647
1131.0 0.000884 1116.63489 1121.83813
1090.0 0.000917 1111.81592 1116.66028
1148.0 0.000871 1107.07581 1111.59644
1131.0 0.000884 1102.41309 1106.64160
1097.0 0.000912 1097.82751 1101.79224
1081.0 0.000925 1093.31970 1097.04431
1121.0 0.000892 1088.88843 1092.39417
1046.0 0.000956 1084.53381 1087.83936
1058.0 0.000945 1080.25513 1083.37671
1078.0 0.000928 1076.05188 1079.00476
1110.0 0.000901 1071.92236 1074.72034
1136.0 0.000880 1067.86768 1070.52234
1118.0 0.000894 1063.88611 1066.40796
1094.0 0.000914 1059.97742 1062.37659
1019.0 0.000981 1056.14063 1058.42542
1046.0 0.000956 1052.37500 1052.99402
1043.0 0.000959 1048.67957 1048.67908
1096.0 0.000912 1045.05310 1045.05298
1012.0 0.000988 1041.49561 1041.49524
1045.0 0.000957 1038.00598 1038.00549
1062.0 0.000942 1034.58337 1034.58228
1037.0 0.000964 1031.22485 1031.22461
1017.0 0.000983 1027.93201 1027.93164
1058.0 0.000945 1024.70264 1024.70215
1056.0 0.000947 1021.53577 1021.53510
983.0 0.001017 1018.42926 1018.42902
1000.0 0.001000 1015.38354 1015.38300
1020.0 0.000980 1012.39691 1012.39655
1047.0 0.000955 1009.46802 1009.46747
1009.0 0.000991 1006.59503 1006.59473
1015.0 0.000985 1003.77795 1003.77747
1022.0 0.000978 1001.01428 1001.01355
1063.0 0.000941 998.30334 998.30304
992.0 0.001008 995.64423 995.64368
1003.0 0.000997 993.03479 993.03436
1009.0 0.000991 990.47461 990.47400
981.0 0.001019 987.96124 987.96051
1013.0 0.000987 985.49408 985.49359
1007.0 0.000993 983.07202 983.07117
1006.0 0.000994 980.69263 980.69220
1011.0 0.000989 978.35565 978.35516
1055.0 0.000948 976.05951 976.05878
973.0 0.001028 973.80188 973.80127
929.0 0.001076 971.58252 971.58191
988.0 0.001012 969.39996 969.39929
950.0 0.001053 967.25220 967.25159
957.0 0.001045 965.13782 965.13733
1004.0 0.000996 963.05634 963.05591
977.0 0.001024 961.00616 961.00549
915.0 0.001093 958.98523 958.98462
993.0 0.001007 956.99304 956.99237
984.0 0.001016 955.02740 955.02692
967.0 0.001034 953.08813 953.08752
989.0 0.001011 951.17273 951.17206
952.0 0.001050 949.28088 949.28046
926.0 0.001080 947.41095 947.41040
925.0 0.001081 945.56140 945.56079
906.0 0.001104 943.73151 943.73071
977.0 0.001024 941.91992 941.91937
987.0 0.001013 940.12531 940.12457
889.0 0.001125 938.34637 938.34576
985.0 0.001015 936.58191 936.58160
956.0 0.001046 934.83160 934.83105
955.0 0.001047 933.09357 933.09296
892.0 0.001121 931.36694 931.36633
902.0 0.001109 929.65039 929.64984
981.0 0.001019 927.94318 927.94275
931.0 0.001074 926.24420 926.24371
903.0 0.001107 924.55286 924.55249
859.0 0.001164 922.86731 922.86707
947.0 0.001056 921.18774 921.18726
924.0 0.001082 919.51233 919.51208
889.0 0.001125 917.84033 917.84015
972.0 0.001029 916.17145 916.17102
914.0 0.001094 914.50464 914.50409
932.0 0.001073 912.83868 912.83826
873.0 0.001145 911.17303 911.17261
933.0 0.001072 909.50684 909.50671
869.0 0.001151 907.83978 907.83942
882.0 0.001134 906.17120 906.17108
833.0 0.001200 904.50012 904.49957
900.0 0.001111 902.82611 902.82587
882.0 0.001134 901.14844 901.14789
869.0 0.001151 899.46637 899.46625
917.0 0.001091 897.78015 897.77991
872.0 0.001147 896.08844 896.08820
950.0 0.001053 894.39093 894.39050
875.0 0.001143 892.68750 892.68713
897.0 0.001115 890.97736 890.97699
901.0 0.001110 889.26062 889.26031
916.0 0.001092 887.53650 887.53625
879.0 0.001138 885.80463 885.80463
828.0 0.001208 884.06512 884.06482
847.0 0.001181 882.31726 882.31726
945.0 0.001058 880.56085 880.56073
873.0 0.001145 878.79633 878.79608
903.0 0.001107 877.02289 877.02258
863.0 0.001159 875.24005 875.23969
825.0 0.001212 873.44836 873.44830
929.0 0.001076 871.64783 871.64758
853.0 0.001172 869.83789 869.83740
893.0 0.001120 868.01801 868.01782
861.0 0.001161 866.18896 866.18872
851.0 0.001175 864.35071 864.35052
845.0 0.001183 862.50323 862.50287
886.0 0.001129 860.64612 860.64612
860.0 0.001163 858.77985 858.77948
885.0 0.001130 856.90405 856.90387
859.0 0.001164 855.01929 855.01923
853.0 0.001172 853.12543 853.12518
858.0 0.001166 851.22284 851.22284
841.0 0.001189 849.31152 849.31152
800.0 0.001250 847.39185 847.39154
799.0 0.001252 845.46375 845.46362
888.0 0.001126 843.52759 843.52740
854.0 0.001171 841.58362 841.58362
859.0 0.001164 839.63190 839.63177
853.0 0.001172 837.67285 837.67267
773.0 0.001294 835.70679 835.70673
838.0 0.001193 833.73413 833.73389
838.0 0.001193 831.75494 831.75476
842.0 0.001188 829.76953 829.76947
803.0 0.001245 827.77838 827.77832
796.0 0.001256 825.78192 825.78174
835.0 0.001198 823.78058 823.78033
821.0 0.001218 821.77435 821.77435
759.0 0.001318 819.76422 819.76392
832.0 0.001202 817.74976 817.74945
830.0 0.001205 815.73236 815.73212
831.0 0.001203 813.71155 813.71143
786.0 0.001272 811.68848 811.68817
774.0 0.001292 809.66290 809.66278
774.0 0.001292 807.63568 807.63580
776.0 0.001289 805.60748 805.60760
787.0 0.001271 803.57855 803.57855
765.0 0.001307 801.54913 801.54907
834.0 0.001199 799.52002 799.51978
810.0 0.001235 797.49109 797.49091
775.0 0.001290 795.46381 795.46375
818.0 0.001222 793.43787 793.43781
742.0 0.001348 791.41412 791.41400
777.0 0.001287 789.39301 789.39270
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242.0 . . .
