#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516204.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_1516204
loop_
_publ_author_name
'Migliorati, Valentina'
'Ballirano, Paolo'
'Gontrani, Lorenzo'
'Russina, Olga'
'Caminiti, Ruggero'
_publ_section_title
;
 Crystal polymorphism of propylammonium chloride and structural properties
 of its mixture with water.
;
_journal_issue                   41
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              11805
_journal_page_last               11815
_journal_paper_doi               10.1021/jp206831d
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'C3 Cl N'
_chemical_formula_weight         85.49
_chemical_name_systematic        ' ?'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_audit_creation_date             2011-07-21T08:52
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-21T08:52  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                   6.24356(7)
_cell_length_b                   6.24356
_cell_length_c                   7.38323(18)
_cell_volume                     287.813(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.81792
_exptl_absorpt_correction_T_min  0.81483
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.78580E-01
Correction is not refined.
;
_pd_block_id                     2011-07-21T08:52|30|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        89.988
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        3955
_pd_phase_name                   'Propylammonium chloride'
_pd_proc_2theta_range_inc        0.022
_pd_proc_2theta_range_max        89.988
_pd_proc_2theta_range_min        3.0
_pd_proc_info_datetime           2011-07-21T08:52:40
_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:    516.441     2:   -373.694     3:    64.1415     4:    73.1109    
      5:   -67.9164     6:   -1.16332     7:    67.1398     8:   -76.0979    
      9:    38.5807    10:    10.3445    11:   -29.1248    12:    25.3278    
     13:   -4.66012    14:   -8.47075    15:    3.97670    16:  -0.515422    
     17:   -1.23616    18:  -0.485288    19:    2.02644    20:    1.09741    
     21:   -4.45102    22:    2.78857    23:   0.660484    24:   -1.86507    
     25:    3.38565    26:   -2.91342    27:   -1.90151    28:    3.40290    
     29:   -3.03846    30:   0.176056    
;
_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        0.0451
_pd_proc_ls_prof_wR_expected     0.0413
_pd_proc_ls_prof_wR_factor       0.0611
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.15648
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.092
_reflns_d_resolution_low         7.383
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             173
_cod_data_source_file            303K.cif
_cod_data_source_block           30_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (24
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (68
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        287.814(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516204
#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 -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 CL1 0.25 -0.25 0.0 1.0 Uiso 0.1037(9) 2
C C(1) 0.25 0.3345(6) 0.29765(34) 0.25 Uiso 0.0625(16) 8
N N 0.25 0.25 0.11199(30) 1.0 Uiso 0.0625(16) 2
C C(2) 0.25 0.1500(6) 0.43642(29) 0.25 Uiso 0.0625(16) 8
C C(3) 0.25 0.25 0.6289(4) 1.0 Uiso 0.0625(16) 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
C 6.0 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
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
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 0.500 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
C(1) C(1) C(1) 45.0 2_555 3_555 n
C(1) C(1) C(1) 90.0 2_555 4_555 n
C(1) C(1) N 75.28(10) 2_555 1_555 n
C(1) C(1) C(2) 58.11(9) 2_555 1_555 n
C(1) C(1) C(2) 92.98(16) 2_555 2_555 n
C(1) C(1) C(2) 93.80(20) 2_555 3_555 n
C(1) C(1) C(2) 51.58(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 68.95(14) 3_555 1_555 n
C(1) C(1) C(2) 41.65(16) 3_555 1_555 n
C(1) C(1) C(2) 66.26(16) 3_555 2_555 n
C(1) C(1) C(2) 95.38(28) 3_555 3_555 n
C(1) C(1) C(2) 66.26(16) 3_555 4_555 n
C(1) C(1) N 75.28(10) 4_555 1_555 n
C(1) C(1) C(2) 58.11(9) 4_555 1_555 n
C(1) C(1) C(2) 51.58(15) 4_555 2_555 n
C(1) C(1) C(2) 93.80(20) 4_555 3_555 n
C(1) C(1) C(2) 92.98(16) 4_555 4_555 n
N C(1) C(2) 110.60(26) 1_555 1_555 n
N C(1) C(2) 125.79(25) 1_555 2_555 n
N C(1) C(2) 164.3(4) 1_555 3_555 n
N C(1) C(2) 125.79(25) 1_555 4_555 n
C(2) C(1) C(2) 34.88(18) 1_555 2_555 n
C(2) C(1) C(2) 53.73(32) 1_555 3_555 n
C(2) C(1) C(2) 34.88(18) 1_555 4_555 n
C(2) C(1) C(2) 42.22(24) 2_555 3_555 n
C(2) C(1) C(2) 56.88(30) 2_555 4_555 n
C(2) C(1) C(2) 42.22(24) 3_555 4_555 n
C(1) N C(1) 29.43(20) 1_555 2_555 n
C(1) N C(1) 42.11(29) 1_555 3_555 n
C(1) N C(1) 29.43(20) 1_555 4_555 n
C(1) N C(1) 29.43(20) 2_555 3_555 n
C(1) N C(1) 42.11(29) 2_555 4_555 n
C(1) N C(1) 29.43(20) 3_555 4_555 n
C(1) C(2) C(1) 28.91(19) 1_555 2_555 n
C(1) C(2) C(1) 42.97(33) 1_555 3_555 n
C(1) C(2) C(1) 28.91(19) 1_555 4_555 n
C(1) C(2) C(2) 58.11(9) 1_555 2_555 n
C(1) C(2) C(2) 41.65(16) 1_555 3_555 n
C(1) C(2) C(2) 58.11(9) 1_555 4_555 n
C(1) C(2) C(3) 107.94(24) 1_555 1_555 n
C(1) C(2) C(1) 34.62(26) 2_555 3_555 n
C(1) C(2) C(1) 47.48(32) 2_555 4_555 n
C(1) C(2) C(2) 87.02(16) 2_555 2_555 n
C(1) C(2) C(2) 61.56(15) 2_555 3_555 n
C(1) C(2) C(2) 51.58(15) 2_555 4_555 n
C(1) C(2) C(3) 121.62(24) 2_555 1_555 n
C(1) C(2) C(1) 34.62(26) 3_555 4_555 n
C(1) C(2) C(2) 86.20(20) 3_555 2_555 n
C(1) C(2) C(2) 84.62(28) 3_555 3_555 n
C(1) C(2) C(2) 86.20(20) 3_555 4_555 n
C(1) C(2) C(3) 150.9(4) 3_555 1_555 n
C(1) C(2) C(2) 51.58(15) 4_555 2_555 n
C(1) C(2) C(2) 61.56(15) 4_555 3_555 n
C(1) C(2) C(2) 87.02(16) 4_555 4_555 n
C(1) C(2) C(3) 121.62(24) 4_555 1_555 n
C(2) C(2) C(2) 45.0 2_555 3_555 n
C(2) C(2) C(2) 90.0 2_555 4_555 n
C(2) C(2) C(3) 73.48(9) 2_555 1_555 n
C(2) C(2) C(2) 45.0 3_555 4_555 n
C(2) C(2) C(3) 66.29(13) 3_555 1_555 n
C(2) C(2) C(3) 73.48(9) 4_555 1_555 n
C(2) C(3) C(2) 33.04(17) 1_555 2_555 n
C(2) C(3) C(2) 47.42(26) 1_555 3_555 n
C(2) C(3) C(2) 33.04(17) 1_555 4_555 n
C(2) C(3) C(2) 33.04(17) 2_555 3_555 n
C(2) C(3) C(2) 47.42(26) 2_555 4_555 n
C(2) C(3) C(2) 33.04(17) 3_555 4_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
C(1) C(1) 0.746(5) 2_555 n
C(1) C(1) 1.055(7) 3_555 n
C(1) C(1) 0.746(5) 4_555 n
C(1) N 1.4689(34) 1_555 n
C(1) C(2) 1.542(4) 1_555 n
C(1) C(2) 1.3106(34) 2_555 n
C(1) C(2) 1.0291(33) 3_555 n
C(1) C(2) 1.3106(34) 4_555 n
N C(1) 1.4689(34) 1_555 n
N C(1) 1.4689(34) 2_555 n
N C(1) 1.4689(34) 3_555 n
N C(1) 1.4689(34) 4_555 n
C(2) C(1) 1.542(4) 1_555 n
C(2) C(1) 1.3106(34) 2_555 n
C(2) C(1) 1.0291(33) 3_555 n
C(2) C(1) 1.3106(34) 4_555 n
C(2) C(2) 0.883(5) 2_555 n
C(2) C(2) 1.248(7) 3_555 n
C(2) C(2) 0.883(5) 4_555 n
C(2) C(3) 1.552(4) 1_555 n
C(3) C(2) 1.552(4) 1_555 n
C(3) C(2) 1.552(4) 2_555 n
C(3) C(2) 1.552(4) 3_555 n
C(3) C(2) 1.552(4) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
20155.0 . . .
19439.0 . . .
18882.0 . . .
18123.0 . . .
17602.0 . . .
16886.0 . . .
16488.0 . . .
16087.0 . . .
15448.0 . . .
14829.0 . . .
14612.0 . . .
14041.0 . . .
13615.0 . . .
13186.0 . . .
12640.0 . . .
12151.0 . . .
12115.0 . . .
11738.0 . . .
11191.0 . . .
10967.0 . . .
10555.0 . . .
10363.0 . . .
10123.0 . . .
9865.0 . . .
9652.0 . . .
9258.0 . . .
9078.0 . . .
8928.0 . . .
8559.0 . . .
8453.0 . . .
8270.0 . . .
7987.0 . . .
7784.0 . . .
7705.0 . . .
7425.0 . . .
7429.0 . . .
7104.0 . . .
7039.0 . . .
6872.0 . . .
6675.0 . . .
6605.0 . . .
6536.0 . . .
6210.0 . . .
6233.0 . . .
6107.0 . . .
5873.0 . . .
5719.0 . . .
5624.0 . . .
5529.0 . . .
5355.0 . . .
5435.0 . . .
5402.0 . . .
5347.0 . . .
5259.0 . . .
5225.0 . . .
5050.0 . . .
4921.0 . . .
4873.0 . . .
4866.0 . . .
4662.0 . . .
4846.0 . . .
4603.0 . . .
4590.0 . . .
4409.0 . . .
4375.0 . . .
4370.0 . . .
4327.0 . . .
4323.0 . . .
4243.0 . . .
4209.0 . . .
4260.0 . . .
4148.0 . . .
3940.0 . . .
4053.0 . . .
3957.0 . . .
3902.0 . . .
3732.0 . . .
3864.0 . . .
3741.0 . . .
3752.0 . . .
3654.0 . . .
3644.0 . . .
3599.0 . . .
3555.0 . . .
3477.0 . . .
3344.0 . . .
3501.0 . . .
3426.0 . . .
3439.0 . . .
3357.0 . . .
3336.0 . . .
3347.0 . . .
3428.0 . . .
3332.0 . . .
3322.0 . . .
3268.0 . . .
3260.0 . . .
3217.0 . . .
3082.0 . . .
3087.0 . . .
3143.0 . . .
2981.0 . . .
3126.0 . . .
3024.0 . . .
3016.0 . . .
2962.0 . . .
2890.0 . . .
2895.0 . . .
2892.0 . . .
2822.0 . . .
2798.0 . . .
2773.0 . . .
2771.0 . . .
2791.0 . . .
2826.0 . . .
2815.0 . . .
2740.0 . . .
2653.0 . . .
2664.0 . . .
2673.0 . . .
2607.0 . . .
2598.0 . . .
2601.0 . . .
2559.0 . . .
2497.0 . . .
2602.0 . . .
2539.0 . . .
2381.0 . . .
2433.0 . . .
2401.0 . . .
2418.0 . . .
2434.0 . . .
2368.0 . . .
2490.0 . . .
2401.0 . . .
2289.0 . . .
2294.0 . . .
2391.0 . . .
2328.0 . . .
2357.0 . . .
2279.0 . . .
2320.0 . . .
2301.0 . . .
2262.0 . . .
2243.0 . . .
2209.0 . . .
2298.0 . . .
2186.0 . . .
2193.0 . . .
2168.0 . . .
2127.0 . . .
2065.0 . . .
2072.0 . . .
2017.0 . . .
2099.0 . . .
2078.0 . . .
2053.0 . . .
2098.0 . . .
2066.0 . . .
2080.0 . . .
2029.0 . . .
2037.0 . . .
1958.0 . . .
1931.0 . . .
1941.0 . . .
1973.0 . . .
1983.0 . . .
1958.0 . . .
1828.0 . . .
1929.0 . . .
1910.0 . . .
1881.0 . . .
1876.0 . . .
1898.0 . . .
1753.0 . . .
1745.0 . . .
1795.0 . . .
1865.0 . . .
1876.0 . . .
1785.0 . . .
1762.0 . . .
1691.0 . . .
1766.0 . . .
1751.0 . . .
1746.0 . . .
1687.0 . . .
1681.0 . . .
1584.0 . . .
1679.0 . . .
1638.0 . . .
1669.0 . . .
1577.0 . . .
1594.0 . . .
1660.0 . . .
1530.0 . . .
1682.0 . . .
1608.0 . . .
1643.0 . . .
1624.0 . . .
1558.0 . . .
1606.0 . . .
1591.0 . . .
1555.0 . . .
1582.0 . . .
1510.0 . . .
1524.0 . . .
1544.0 . . .
1609.0 . . .
1555.0 . . .
1535.0 . . .
1419.0 . . .
1533.0 . . .
1536.0 . . .
1446.0 . . .
1481.0 . . .
1427.0 . . .
1440.0 . . .
1337.0 . . .
1448.0 . . .
1404.0 . . .
1331.0 . . .
1338.0 . . .
1386.0 . . .
1395.0 . . .
1397.0 . . .
1389.0 . . .
1341.0 . . .
1336.0 . . .
1364.0 . . .
1337.0 . . .
1317.0 . . .
1268.0 . . .
1266.0 . . .
1287.0 . . .
1272.0 . . .
1248.0 . . .
1226.0 . . .
1287.0 . . .
1186.0 . . .
1229.0 . . .
1192.0 . . .
1204.0 . . .
1172.0 . . .
1197.0 . . .
1125.0 . . .
1142.0 . . .
1204.0 . . .
1161.0 . . .
1167.0 . . .
1145.0 . . .
1159.0 . . .
1104.0 . . .
1124.0 . . .
1066.0 . . .
1097.0 . . .
1100.0 . . .
1126.0 . . .
1083.0 . . .
1116.0 . . .
1112.0 . . .
1070.0 . . .
1078.0 . . .
1055.0 . . .
1034.0 . . .
1088.0 . . .
1076.0 . . .
1041.0 . . .
1086.0 . . .
1048.0 . . .
1058.0 . . .
988.0 . . .
1108.0 . . .
1038.0 . . .
1031.0 . . .
956.0 . . .
1044.0 . . .
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225.0 0.00444 237.47963 241.28775
243.0 0.00412 237.67665 241.66229
261.0 0.00383 237.85721 242.05977
243.0 0.00412 238.01799 242.46776
228.0 0.00439 238.15559 242.87134
234.0 0.00427 238.26677 243.25699
254.0 0.00394 238.34735 243.60556
227.0 0.00441 238.39330 243.89594
213.0 0.00469 238.40004 244.10307
270.0 0.00370 238.36282 244.20174
257.0 0.00389 238.27640 244.16924
217.0 0.00461 238.13542 243.98987
283.0 0.00353 237.93359 243.65833
260.0 0.00385 237.66505 243.18187
252.0 0.00397 237.32303 242.57637
233.0 0.00429 236.89980 241.85791
249.0 0.00402 236.38860 241.04614
231.0 0.00433 235.78021 240.15094
237.0 0.00422 235.06676 239.17868
265.0 . . .
