#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516212.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_1516212
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             2011-07-21T08:54
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-21T08:54  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                   6.25254(7)
_cell_length_b                   6.25254
_cell_length_c                   7.39233(19)
_cell_volume                     288.998(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.81794
_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                     2011-07-21T08:54|50|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           2011-07-21T08:54:51
_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:    513.445     2:   -355.679     3:    49.7382     4:    76.8194    
      5:   -70.5115     6:  -0.218259     7:    66.8272     8:   -74.6795    
      9:    35.3108    10:    11.0861    11:   -28.4690    12:    25.2144    
     13:   -5.51585    14:   -7.73171    15:    2.33773    16:    2.20915    
     17:   -2.44353    18:  -0.359373    19:    1.58900    20:    1.58648    
     21:   -4.41397    22:    4.03400    23:  -0.930655    24:   -1.42906    
     25:    2.74293    26:   -2.29573    27:   -1.89534    28:    3.80734    
     29:   -2.41651    30:    1.59449    
;
_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     0.0412
_pd_proc_ls_prof_wR_factor       0.0598
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.47
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.14363
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.093
_reflns_d_resolution_low         7.392
_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            323K.cif
_cod_data_source_block           50_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        288.998(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516212
#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 0.1109(9) 2
C C(1) 0.25 0.3341(6) 0.29734(33) 0.25 Uiso 0.0643(16) 8
N N 0.25 0.25 0.11184(29) 1.0 Uiso 0.0643(16) 2
C C(2) 0.25 0.1496(5) 0.43579(29) 0.25 Uiso 0.0643(16) 8
C C(3) 0.25 0.25 0.6279(4) 1.0 Uiso 0.0643(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 75.34(10) 2_555 1_555 n
C(1) C(1) C(2) 58.07(8) 2_555 1_555 n
C(1) C(1) C(2) 93.15(16) 2_555 2_555 n
C(1) C(1) C(2) 94.02(20) 2_555 3_555 n
C(1) C(1) C(2) 51.52(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.03(14) 3_555 1_555 n
C(1) C(1) C(2) 41.59(15) 3_555 1_555 n
C(1) C(1) C(2) 66.36(16) 3_555 2_555 n
C(1) C(1) C(2) 95.69(28) 3_555 3_555 n
C(1) C(1) C(2) 66.36(16) 3_555 4_555 n
C(1) C(1) N 75.34(10) 4_555 1_555 n
C(1) C(1) C(2) 58.07(8) 4_555 1_555 n
C(1) C(1) C(2) 51.52(15) 4_555 2_555 n
C(1) C(1) C(2) 94.02(20) 4_555 3_555 n
C(1) C(1) C(2) 93.15(16) 4_555 4_555 n
N C(1) C(2) 110.62(25) 1_555 1_555 n
N C(1) C(2) 125.85(24) 1_555 2_555 n
N C(1) C(2) 164.7(4) 1_555 3_555 n
N C(1) C(2) 125.85(24) 1_555 4_555 n
C(2) C(1) C(2) 35.08(17) 1_555 2_555 n
C(2) C(1) C(2) 54.10(31) 1_555 3_555 n
C(2) C(1) C(2) 35.08(17) 1_555 4_555 n
C(2) C(1) C(2) 42.50(24) 2_555 3_555 n
C(2) C(1) C(2) 57.22(29) 2_555 4_555 n
C(2) C(1) C(2) 42.50(24) 3_555 4_555 n
C(1) N C(1) 29.32(19) 1_555 2_555 n
C(1) N C(1) 41.94(28) 1_555 3_555 n
C(1) N C(1) 29.32(19) 1_555 4_555 n
C(1) N C(1) 29.32(19) 2_555 3_555 n
C(1) N C(1) 41.94(28) 2_555 4_555 n
C(1) N C(1) 29.32(19) 3_555 4_555 n
C(1) C(2) C(1) 28.77(18) 1_555 2_555 n
C(1) C(2) C(1) 42.72(32) 1_555 3_555 n
C(1) C(2) C(1) 28.77(18) 1_555 4_555 n
C(1) C(2) C(2) 58.07(8) 1_555 2_555 n
C(1) C(2) C(2) 41.59(15) 1_555 3_555 n
C(1) C(2) C(2) 58.07(8) 1_555 4_555 n
C(1) C(2) C(3) 107.75(23) 1_555 1_555 n
C(1) C(2) C(1) 34.46(26) 2_555 3_555 n
C(1) C(2) C(1) 47.29(32) 2_555 4_555 n
C(1) C(2) C(2) 86.85(16) 2_555 2_555 n
C(1) C(2) C(2) 61.39(15) 2_555 3_555 n
C(1) C(2) C(2) 51.52(15) 2_555 4_555 n
C(1) C(2) C(3) 121.39(23) 2_555 1_555 n
C(1) C(2) C(1) 34.46(26) 3_555 4_555 n
C(1) C(2) C(2) 85.98(20) 3_555 2_555 n
C(1) C(2) C(2) 84.31(28) 3_555 3_555 n
C(1) C(2) C(2) 85.98(20) 3_555 4_555 n
C(1) C(2) C(3) 150.5(4) 3_555 1_555 n
C(1) C(2) C(2) 51.52(15) 4_555 2_555 n
C(1) C(2) C(2) 61.39(15) 4_555 3_555 n
C(1) C(2) C(2) 86.85(16) 4_555 4_555 n
C(1) C(2) C(3) 121.39(23) 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) 73.39(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) 66.16(13) 3_555 1_555 n
C(2) C(2) C(3) 73.39(8) 4_555 1_555 n
C(2) C(3) C(2) 33.21(17) 1_555 2_555 n
C(2) C(3) C(2) 47.68(25) 1_555 3_555 n
C(2) C(3) C(2) 33.21(17) 1_555 4_555 n
C(2) C(3) C(2) 33.21(17) 2_555 3_555 n
C(2) C(3) C(2) 47.68(25) 2_555 4_555 n
C(2) C(3) C(2) 33.21(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) 0.743(5) 2_555 n
C(1) C(1) 1.051(7) 3_555 n
C(1) C(1) 0.743(5) 4_555 n
C(1) N 1.4685(33) 1_555 n
C(1) C(2) 1.542(4) 1_555 n
C(1) C(2) 1.3105(33) 2_555 n
C(1) C(2) 1.0285(33) 3_555 n
C(1) C(2) 1.3105(33) 4_555 n
N C(1) 1.4685(33) 1_555 n
N C(1) 1.4685(33) 2_555 n
N C(1) 1.4685(33) 3_555 n
N C(1) 1.4685(33) 4_555 n
C(2) C(1) 1.542(4) 1_555 n
C(2) C(1) 1.3105(33) 2_555 n
C(2) C(1) 1.0285(33) 3_555 n
C(2) C(1) 1.3105(33) 4_555 n
C(2) C(2) 0.887(5) 2_555 n
C(2) C(2) 1.255(7) 3_555 n
C(2) C(2) 0.887(5) 4_555 n
C(2) C(3) 1.5528(34) 1_555 n
C(3) C(2) 1.5528(34) 1_555 n
C(3) C(2) 1.5528(34) 2_555 n
C(3) C(2) 1.5528(34) 3_555 n
C(3) C(2) 1.5528(34) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21840.0 0.0 -45715448.00000 .
20802.0 0.0 -44580720.00000 .
20063.0 0.0 -43472340.00000 .
19411.0 0.0 -42389688.00000 .
18944.0 0.0 -41332236.00000 .
18234.0 0.0 -40299428.00000 .
17543.0 0.0 -39290752.00000 .
16874.0 0.0 -38305656.00000 .
16453.0 0.0 -37343624.00000 .
15915.0 0.0 -36404180.00000 .
15520.0 0.0 -35486808.00000 .
14748.0 0.0 -34591008.00000 .
14282.0 0.0 -33716340.00000 .
13665.0 0.0 -32862338.00000 .
13437.0 0.0 -32028506.00000 .
13099.0 0.0 -31214440.00000 .
12646.0 0.0 -30419674.00000 .
12306.0 0.0 -29643840.00000 .
12020.0 0.0 -28886450.00000 .
11524.0 0.0 -28147122.00000 .
11197.0 0.0 -27425450.00000 .
10935.0 0.0 -26721044.00000 .
10712.0 0.0 -26033526.00000 .
10458.0 0.0 -25362500.00000 .
10007.0 0.0 -24707616.00000 .
9830.0 0.0 -24068514.00000 .
9723.0 0.0 -23444810.00000 .
9356.0 0.0 -22836192.00000 .
9171.0 0.0 -22242312.00000 .
8855.0 0.0 -21662832.00000 .
8680.0 0.0 -21097428.00000 .
8475.0 0.0 -20545768.00000 .
8232.0 0.0 -20007574.00000 .
8053.0 0.0 -19482516.00000 .
7967.0 0.0 -18970296.00000 .
7573.0 0.0 -18470634.00000 .
7586.0 0.0 -17983226.00000 .
7470.0 0.0 -17507806.00000 .
7315.0 0.0 -17044096.00000 .
7068.0 0.0 -16591828.00000 .
6843.0 0.0 -16150729.00000 .
6769.0 0.0 -15720559.00000 .
6714.0 0.0 -15301058.00000 .
6345.0 0.0 -14891979.00000 .
6242.0 0.0 -14493091.00000 .
6147.0 0.0 -14104141.00000 .
6202.0 0.0 -13724915.00000 .
6019.0 0.0 -13355177.00000 .
5723.0 0.0 -12994704.00000 .
5792.0 0.0 -12643290.00000 .
5615.0 0.0 -12300723.00000 .
5539.0 0.0 -11966779.00000 .
5501.0 0.0 -11641276.00000 .
5444.0 0.0 -11324018.00000 .
5386.0 0.0 -11014794.00000 .
5211.0 0.0 -10713417.00000 .
5150.0 0.0 -10419709.00000 .
5118.0 0.0 -10133501.00000 .
5054.0 0.0 -9854585.00000 .
5057.0 0.0 -9582814.00000 .
4927.0 0.0 -9318005.00000 .
4850.0 0.0 -9060003.00000 .
4776.0 0.0 -8808634.00000 .
4634.0 0.0 -8563745.00000 .
4627.0 0.0 -8325182.50000 .
4449.0 0.0 -8092797.50000 .
4467.0 0.0 -7866431.50000 .
4527.0 0.0 -7645948.00000 .
4395.0 0.0 -7431201.00000 .
4197.0 0.0 -7222062.00000 .
4189.0 0.0 -7018375.50000 .
4155.0 0.0 -6820025.50000 .
4167.0 0.0 -6626880.50000 .
4061.0 0.0 -6438816.00000 .
3992.0 0.0 -6255701.50000 .
4033.0 0.0 -6077415.50000 .
3896.0 0.0 -5903845.00000 .
4044.0 0.0 -5734873.00000 .
3768.0 0.0 -5570382.50000 .
3865.0 0.0 -5410270.50000 .
3818.0 0.0 -5254425.50000 .
3691.0 0.0 -5102741.00000 .
3754.0 0.0 -4955118.50000 .
3637.0 0.0 -4811451.00000 .
3677.0 0.0 -4671645.00000 .
3482.0 0.0 -4535604.00000 .
3692.0 0.0 -4403230.00000 .
3512.0 0.0 -4274440.00000 .
3522.0 0.0 -4149137.75000 .
3413.0 0.0 -4027235.75000 .
3380.0 0.0 -3908648.50000 .
3342.0 0.0 -3793293.25000 .
3374.0 0.0 -3681094.50000 .
3349.0 0.0 -3571967.25000 .
3231.0 0.0 -3465830.75000 .
3257.0 0.0 -3362611.75000 .
3231.0 0.0 -3262240.50000 .
3283.0 0.0 -3164636.00000 .
3165.0 0.0 -3069735.25000 .
3218.0 0.0 -2977468.75000 .
3166.0 0.0 -2887762.50000 .
3085.0 0.0 -2800556.75000 .
3056.0 0.0 -2715780.75000 .
3003.0 0.0 -2633382.00000 .
2951.0 0.0 -2553296.25000 .
2974.0 0.0 -2475452.50000 .
2897.0 0.0 -2399806.50000 .
3006.0 0.0 -2326291.00000 .
2955.0 0.0 -2254857.75000 .
2877.0 0.0 -2185451.50000 .
2872.0 0.0 -2118014.50000 .
2893.0 0.0 -2052501.25000 .
2893.0 0.0 -1988853.87500 .
2807.0 0.0 -1927029.62500 .
2672.0 0.0 -1866981.87500 .
2812.0 0.0 -1808654.37500 .
2822.0 0.0 -1752011.12500 .
2699.0 0.0 -1697000.37500 .
2712.0 0.0 -1643584.37500 .
2632.0 0.0 -1591720.25000 .
2693.0 0.0 -1541359.00000 .
2705.0 0.0 -1492469.50000 .
2603.0 0.0 -1445007.12500 .
2517.0 0.0 -1398935.12500 .
2578.0 0.0 -1354217.75000 .
2523.0 0.0 -1310813.12500 .
2499.0 0.0 -1268692.12500 .
2517.0 0.0 -1227814.00000 .
2427.0 0.0 -1188148.50000 .
2403.0 0.0 -1149664.62500 .
2443.0 0.0 -1112323.87500 .
2470.0 0.0 -1076100.87500 .
2441.0 0.0 -1040959.68750 .
2385.0 0.0 -1006874.75000 .
2294.0 0.0 -973817.43750 .
2303.0 0.0 -941754.68750 .
2370.0 0.0 -910663.06250 .
2333.0 0.0 -880512.87500 .
2393.0 0.0 -851280.00000 .
2309.0 0.0 -822939.75000 .
2348.0 0.0 -795463.18750 .
2305.0 0.0 -768829.75000 .
2307.0 0.0 -743012.12500 .
2159.0 0.0 -717990.87500 .
2216.0 0.0 -693744.00000 .
2244.0 0.0 -670245.37500 .
2250.0 0.0 -647478.25000 .
2204.0 0.0 -625418.00000 .
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224.0 0.00446 239.35326 241.68251
253.0 . . .
