#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516214.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_1516214
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             2011-07-21T08:59
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-21T08:59  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                   6.28957(7)
_cell_length_b                   6.28957
_cell_length_c                   7.43727(19)
_cell_volume                     294.209(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.81790
_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
2011-07-21T08:59|125|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           2011-07-21T08:59:13
_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:    525.279     2:   -321.544     3:    19.5180     4:    87.7488    
      5:   -78.8674     6:   0.786254     7:    70.8851     8:   -79.3782    
      9:    35.5806    10:    9.91210    11:   -29.9555    12:    25.3875    
     13:   -4.67727    14:   -9.32259    15:    3.96307    16:    1.01311    
     17:   -2.71872    18:   0.829781    19:    1.28979    20:    2.35497    
     21:   -5.30245    22:    3.89810    23:   -1.19324    24:   -1.01214    
     25:    2.97647    26:  -0.311039    27:   -1.66583    28:    3.01118    
     29:   -1.55928    30:   0.820112    
;
_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        0.0429
_pd_proc_ls_prof_wR_expected     0.0406
_pd_proc_ls_prof_wR_factor       0.0567
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.41
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.15482
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.100
_reflns_d_resolution_low         7.437
_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             174
_cod_data_source_file            398K.cif
_cod_data_source_block           125_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        294.209(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516214
#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 0.1218(9) 2
C C(1) 0.25 0.3320(6) 0.28649(32) 0.25 Uiso 0.0850(18) 8
N N 0.25 0.25 0.10208(28) 1.0 Uiso 0.0850(18) 2
C C(2) 0.25 0.1474(5) 0.42318(28) 0.25 Uiso 0.0850(18) 8
C C(3) 0.25 0.25 0.6130(4) 1.0 Uiso 0.0850(18) 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 75.59(9) 2_555 1_555 n
C(1) C(1) C(2) 57.86(8) 2_555 1_555 n
C(1) C(1) C(2) 94.00(15) 2_555 2_555 n
C(1) C(1) C(2) 95.11(19) 2_555 3_555 n
C(1) C(1) C(2) 51.19(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.39(14) 3_555 1_555 n
C(1) C(1) C(2) 41.21(15) 3_555 1_555 n
C(1) C(1) C(2) 66.81(15) 3_555 2_555 n
C(1) C(1) C(2) 97.24(27) 3_555 3_555 n
C(1) C(1) C(2) 66.81(15) 3_555 4_555 n
C(1) C(1) N 75.59(9) 4_555 1_555 n
C(1) C(1) C(2) 57.86(8) 4_555 1_555 n
C(1) C(1) C(2) 51.19(15) 4_555 2_555 n
C(1) C(1) C(2) 95.11(19) 4_555 3_555 n
C(1) C(1) C(2) 94.00(15) 4_555 4_555 n
N C(1) C(2) 110.60(24) 1_555 1_555 n
N C(1) C(2) 126.00(23) 1_555 2_555 n
N C(1) C(2) 166.6(4) 1_555 3_555 n
N C(1) C(2) 126.00(23) 1_555 4_555 n
C(2) C(1) C(2) 36.14(17) 1_555 2_555 n
C(2) C(1) C(2) 56.03(31) 1_555 3_555 n
C(2) C(1) C(2) 36.14(17) 1_555 4_555 n
C(2) C(1) C(2) 43.92(23) 2_555 3_555 n
C(2) C(1) C(2) 59.00(29) 2_555 4_555 n
C(2) C(1) C(2) 43.92(23) 3_555 4_555 n
C(1) N C(1) 28.83(19) 1_555 2_555 n
C(1) N C(1) 41.22(28) 1_555 3_555 n
C(1) N C(1) 28.83(19) 1_555 4_555 n
C(1) N C(1) 28.83(19) 2_555 3_555 n
C(1) N C(1) 41.22(28) 2_555 4_555 n
C(1) N C(1) 28.83(19) 3_555 4_555 n
C(1) C(2) C(1) 28.14(18) 1_555 2_555 n
C(1) C(2) C(1) 41.55(31) 1_555 3_555 n
C(1) C(2) C(1) 28.14(18) 1_555 4_555 n
C(1) C(2) C(2) 57.86(8) 1_555 2_555 n
C(1) C(2) C(2) 41.21(15) 1_555 3_555 n
C(1) C(2) C(2) 57.86(8) 1_555 4_555 n
C(1) C(2) C(3) 106.66(23) 1_555 1_555 n
C(1) C(2) C(1) 33.69(25) 2_555 3_555 n
C(1) C(2) C(1) 46.39(31) 2_555 4_555 n
C(1) C(2) C(2) 86.00(15) 2_555 2_555 n
C(1) C(2) C(2) 60.50(14) 2_555 3_555 n
C(1) C(2) C(2) 51.19(15) 2_555 4_555 n
C(1) C(2) C(3) 120.09(22) 2_555 1_555 n
C(1) C(2) C(1) 33.69(25) 3_555 4_555 n
C(1) C(2) C(2) 84.89(19) 3_555 2_555 n
C(1) C(2) C(2) 82.76(27) 3_555 3_555 n
C(1) C(2) C(2) 84.89(19) 3_555 4_555 n
C(1) C(2) C(3) 148.2(4) 3_555 1_555 n
C(1) C(2) C(2) 51.19(15) 4_555 2_555 n
C(1) C(2) C(2) 60.50(14) 4_555 3_555 n
C(1) C(2) C(2) 86.00(15) 4_555 4_555 n
C(1) C(2) C(3) 120.09(22) 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) 72.91(8) 2_555 1_555 n
C(2) C(2) C(2) 45.0 3_555 4_555 n
C(2) C(2) C(3) 65.45(12) 3_555 1_555 n
C(2) C(2) C(3) 72.91(8) 4_555 1_555 n
C(2) C(3) C(2) 34.17(16) 1_555 2_555 n
C(2) C(3) C(2) 49.10(24) 1_555 3_555 n
C(2) C(3) C(2) 34.17(16) 1_555 4_555 n
C(2) C(3) C(2) 34.17(16) 2_555 3_555 n
C(2) C(3) C(2) 49.10(24) 2_555 4_555 n
C(2) C(3) C(2) 34.17(16) 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) 0.730(5) 2_555 n
C(1) C(1) 1.032(7) 3_555 n
C(1) C(1) 0.730(5) 4_555 n
C(1) N 1.4654(32) 1_555 n
C(1) C(2) 1.543(4) 1_555 n
C(1) C(2) 1.3098(32) 2_555 n
C(1) C(2) 1.0248(32) 3_555 n
C(1) C(2) 1.3098(32) 4_555 n
N C(1) 1.4654(32) 1_555 n
N C(1) 1.4654(32) 2_555 n
N C(1) 1.4654(32) 3_555 n
N C(1) 1.4654(32) 4_555 n
C(2) C(1) 1.543(4) 1_555 n
C(2) C(1) 1.3098(32) 2_555 n
C(2) C(1) 1.0248(32) 3_555 n
C(2) C(1) 1.3098(32) 4_555 n
C(2) C(2) 0.912(5) 2_555 n
C(2) C(2) 1.290(7) 3_555 n
C(2) C(2) 0.912(5) 4_555 n
C(2) C(3) 1.5524(34) 1_555 n
C(3) C(2) 1.5524(34) 1_555 n
C(3) C(2) 1.5524(34) 2_555 n
C(3) C(2) 1.5524(34) 3_555 n
C(3) C(2) 1.5524(34) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21629.0 0.0 -30894138.00000 .
20652.0 0.0 -30136086.00000 .
19608.0 0.0 -29395440.00000 .
19195.0 0.0 -28671794.00000 .
18606.0 0.0 -27964800.00000 .
17952.0 0.0 -27274096.00000 .
17197.0 0.0 -26599350.00000 .
16541.0 0.0 -25940198.00000 .
16190.0 0.0 -25296306.00000 .
15693.0 0.0 -24667358.00000 .
15189.0 0.0 -24053018.00000 .
14601.0 0.0 -23452962.00000 .
14338.0 0.0 -22866896.00000 .
13785.0 0.0 -22294520.00000 .
13374.0 0.0 -21735506.00000 .
13131.0 0.0 -21189592.00000 .
12487.0 0.0 -20656470.00000 .
12177.0 0.0 -20135902.00000 .
11933.0 0.0 -19627564.00000 .
11504.0 0.0 -19131210.00000 .
11001.0 0.0 -18646570.00000 .
10711.0 0.0 -18173390.00000 .
10472.0 0.0 -17711422.00000 .
10044.0 0.0 -17260406.00000 .
10035.0 0.0 -16820112.00000 .
9726.0 0.0 -16390302.00000 .
9485.0 0.0 -15970726.00000 .
9243.0 0.0 -15561180.00000 .
8732.0 0.0 -15161432.00000 .
8717.0 0.0 -14771262.00000 .
8520.0 0.0 -14390457.00000 .
8256.0 0.0 -14018799.00000 .
8059.0 0.0 -13656104.00000 .
7958.0 0.0 -13302154.00000 .
7753.0 0.0 -12956757.00000 .
7644.0 0.0 -12619724.00000 .
7413.0 0.0 -12290857.00000 .
7309.0 0.0 -11969981.00000 .
6944.0 0.0 -11656913.00000 .
6898.0 0.0 -11351474.00000 .
6679.0 0.0 -11053488.00000 .
6510.0 0.0 -10762794.00000 .
6519.0 0.0 -10479221.00000 .
6417.0 0.0 -10202607.00000 .
6035.0 0.0 -9932800.00000 .
6026.0 0.0 -9669631.00000 .
6038.0 0.0 -9412960.00000 .
5798.0 0.0 -9162631.00000 .
5742.0 0.0 -8918497.00000 .
5710.0 0.0 -8680422.00000 .
5427.0 0.0 -8448265.00000 .
5548.0 0.0 -8221880.00000 .
5398.0 0.0 -8001144.00000 .
5353.0 0.0 -7785929.50000 .
5183.0 0.0 -7576096.00000 .
5135.0 0.0 -7371519.50000 .
5100.0 0.0 -7172083.00000 .
4890.0 0.0 -6977674.50000 .
5062.0 0.0 -6788155.50000 .
4868.0 0.0 -6603429.50000 .
4731.0 0.0 -6423374.50000 .
4590.0 0.0 -6247889.00000 .
4620.0 0.0 -6076856.50000 .
4585.0 0.0 -5910176.50000 .
4518.0 0.0 -5747746.00000 .
4488.0 0.0 -5589467.00000 .
4360.0 0.0 -5435234.50000 .
4401.0 0.0 -5284957.50000 .
4157.0 0.0 -5138538.50000 .
4160.0 0.0 -4995893.50000 .
4104.0 0.0 -4856918.00000 .
4080.0 0.0 -4721535.50000 .
4048.0 0.0 -4589658.50000 .
4096.0 0.0 -4461204.50000 .
3980.0 0.0 -4336086.50000 .
3943.0 0.0 -4214223.00000 .
3895.0 0.0 -4095539.50000 .
3866.0 0.0 -3979958.75000 .
3853.0 0.0 -3867401.50000 .
3801.0 0.0 -3757800.00000 .
3742.0 0.0 -3651079.50000 .
3639.0 0.0 -3547169.25000 .
3588.0 0.0 -3446003.75000 .
3531.0 0.0 -3347511.25000 .
3564.0 0.0 -3251630.00000 .
3544.0 0.0 -3158295.25000 .
3286.0 0.0 -3067441.25000 .
3356.0 0.0 -2979013.50000 .
3430.0 0.0 -2892946.50000 .
3169.0 0.0 -2809183.00000 .
3350.0 0.0 -2727665.00000 .
3273.0 0.0 -2648337.50000 .
3167.0 0.0 -2571150.00000 .
3224.0 0.0 -2496046.00000 .
3306.0 0.0 -2422971.00000 .
3228.0 0.0 -2351876.00000 .
3131.0 0.0 -2282714.75000 .
3233.0 0.0 -2215432.25000 .
3129.0 0.0 -2149987.00000 .
3156.0 0.0 -2086332.37500 .
3093.0 0.0 -2024418.37500 .
2960.0 0.0 -1964205.00000 .
2969.0 0.0 -1905645.00000 .
2876.0 0.0 -1848703.12500 .
2929.0 0.0 -1793336.37500 .
2945.0 0.0 -1739496.62500 .
2857.0 0.0 -1687154.62500 .
2713.0 0.0 -1636265.00000 .
2857.0 0.0 -1586795.12500 .
2808.0 0.0 -1538708.25000 .
2797.0 0.0 -1491965.37500 .
2773.0 0.0 -1446535.87500 .
2752.0 0.0 -1402380.62500 .
2668.0 0.0 -1359471.25000 .
2683.0 0.0 -1317776.00000 .
2618.0 0.0 -1277257.12500 .
2704.0 0.0 -1237890.25000 .
2661.0 0.0 -1199640.62500 .
2547.0 0.0 -1162482.87500 .
2627.0 0.0 -1126387.87500 .
2534.0 0.0 -1091322.62500 .
2492.0 0.0 -1057266.25000 .
2550.0 0.0 -1024188.31250 .
2490.0 0.0 -992064.25000 .
2485.0 0.0 -960869.81250 .
2478.0 0.0 -930576.75000 .
2553.0 0.0 -901165.25000 .
2348.0 0.0 -872607.81250 .
2432.0 0.0 -844883.93750 .
2327.0 0.0 -817972.81250 .
2473.0 0.0 -791848.12500 .
2386.0 0.0 -766492.81250 .
2452.0 0.0 -741882.37500 .
2239.0 0.0 -717999.62500 .
2209.0 0.0 -694825.18750 .
2260.0 0.0 -672336.50000 .
2211.0 0.0 -650517.68750 .
2315.0 0.0 -629348.62500 .
2261.0 0.0 -608812.87500 .
2231.0 0.0 -588893.75000 .
2292.0 0.0 -569571.50000 .
2263.0 0.0 -550832.12500 .
2178.0 0.0 -532657.06250 .
2196.0 0.0 -515033.09375 .
2080.0 0.0 -497945.31250 .
2106.0 0.0 -481375.78125 .
2162.0 0.0 -465313.21875 .
2111.0 0.0 -449740.68750 .
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248.0 . . .
