#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516210.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_1516210
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             2011-07-21T08:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-21T08:58  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                   6.27704(7)
_cell_length_b                   6.27704
_cell_length_c                   7.42097(18)
_cell_volume                     292.395(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.81791
_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
2011-07-21T08:58|100|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           2011-07-21T08:58:03
_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:    522.661     2:   -331.710     3:    27.7163     4:    83.1298    
      5:   -76.1278     6:   0.855069     7:    71.1957     8:   -78.1519    
      9:    36.1310    10:    10.4229    11:   -28.8546    12:    24.7930    
     13:   -5.50103    14:   -9.40601    15:    4.56862    16:   0.927769    
     17:   -2.47326    18:   -2.41246    19:    3.26540    20:   -1.77916    
     21:   -3.44606    22:    2.03263    23:   0.139116    24:   -2.31064    
     25:    4.05626    26:   -2.12773    27:   -1.12941    28:    1.66273    
     29:   -1.45784    30:   0.799952    
;
_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        0.0432
_pd_proc_ls_prof_wR_expected     0.0406
_pd_proc_ls_prof_wR_factor       0.0564
_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         0.14995
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.097
_reflns_d_resolution_low         7.421
_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            373K.cif
_cod_data_source_block           100_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        292.396(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516210
#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 0.1209(9) 2
C C(1) 0.25 0.3323(6) 0.29086(32) 0.25 Uiso 0.0736(16) 8
N N 0.25 0.25 0.10587(28) 1.0 Uiso 0.0736(16) 2
C C(2) 0.25 0.1491(5) 0.42928(27) 0.25 Uiso 0.0736(16) 8
C C(3) 0.25 0.25 0.6207(4) 1.0 Uiso 0.0736(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 75.58(9) 2_555 1_555 n
C(1) C(1) C(2) 58.17(8) 2_555 1_555 n
C(1) C(1) C(2) 93.61(15) 2_555 2_555 n
C(1) C(1) C(2) 94.59(19) 2_555 3_555 n
C(1) C(1) C(2) 51.72(14) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.38(14) 3_555 1_555 n
C(1) C(1) C(2) 41.77(15) 3_555 1_555 n
C(1) C(1) C(2) 66.83(15) 3_555 2_555 n
C(1) C(1) C(2) 96.50(27) 3_555 3_555 n
C(1) C(1) C(2) 66.83(15) 3_555 4_555 n
C(1) C(1) N 75.58(9) 4_555 1_555 n
C(1) C(1) C(2) 58.17(8) 4_555 1_555 n
C(1) C(1) C(2) 51.72(14) 4_555 2_555 n
C(1) C(1) C(2) 94.59(19) 4_555 3_555 n
C(1) C(1) C(2) 93.61(15) 4_555 4_555 n
N C(1) C(2) 111.15(24) 1_555 1_555 n
N C(1) C(2) 126.43(23) 1_555 2_555 n
N C(1) C(2) 165.9(4) 1_555 3_555 n
N C(1) C(2) 126.43(23) 1_555 4_555 n
C(2) C(1) C(2) 35.44(17) 1_555 2_555 n
C(2) C(1) C(2) 54.73(30) 1_555 3_555 n
C(2) C(1) C(2) 35.44(17) 1_555 4_555 n
C(2) C(1) C(2) 42.87(23) 2_555 3_555 n
C(2) C(1) C(2) 57.71(28) 2_555 4_555 n
C(2) C(1) C(2) 42.87(23) 3_555 4_555 n
C(1) N C(1) 28.84(19) 1_555 2_555 n
C(1) N C(1) 41.24(27) 1_555 3_555 n
C(1) N C(1) 28.84(19) 1_555 4_555 n
C(1) N C(1) 28.84(19) 2_555 3_555 n
C(1) N C(1) 41.24(27) 2_555 4_555 n
C(1) N C(1) 28.84(19) 3_555 4_555 n
C(1) C(2) C(1) 28.21(18) 1_555 2_555 n
C(1) C(2) C(1) 41.73(31) 1_555 3_555 n
C(1) C(2) C(1) 28.21(18) 1_555 4_555 n
C(1) C(2) C(2) 58.17(8) 1_555 2_555 n
C(1) C(2) C(2) 41.77(15) 1_555 3_555 n
C(1) C(2) C(2) 58.17(8) 1_555 4_555 n
C(1) C(2) C(3) 107.73(22) 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) 46.34(31) 2_555 4_555 n
C(1) C(2) C(2) 86.39(15) 2_555 2_555 n
C(1) C(2) C(2) 61.14(14) 2_555 3_555 n
C(1) C(2) C(2) 51.72(14) 2_555 4_555 n
C(1) C(2) C(3) 121.20(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) 85.41(19) 3_555 2_555 n
C(1) C(2) C(2) 83.50(27) 3_555 3_555 n
C(1) C(2) C(2) 85.41(19) 3_555 4_555 n
C(1) C(2) C(3) 149.5(4) 3_555 1_555 n
C(1) C(2) C(2) 51.72(14) 4_555 2_555 n
C(1) C(2) C(2) 61.14(14) 4_555 3_555 n
C(1) C(2) C(2) 86.39(15) 4_555 4_555 n
C(1) C(2) C(3) 121.20(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) 73.26(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) 65.96(12) 3_555 1_555 n
C(2) C(2) C(3) 73.26(8) 4_555 1_555 n
C(2) C(3) C(2) 33.48(16) 1_555 2_555 n
C(2) C(3) C(2) 48.08(24) 1_555 3_555 n
C(2) C(3) C(2) 33.48(16) 1_555 4_555 n
C(2) C(3) C(2) 33.48(16) 2_555 3_555 n
C(2) C(3) C(2) 48.08(24) 2_555 4_555 n
C(2) C(3) C(2) 33.48(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) 1.033(7) 3_555 n
C(1) C(1) 0.730(5) 4_555 n
C(1) N 1.4668(32) 1_555 n
C(1) C(2) 1.542(4) 1_555 n
C(1) C(2) 1.3127(32) 2_555 n
C(1) C(2) 1.0338(31) 3_555 n
C(1) C(2) 1.3127(32) 4_555 n
N C(1) 1.4668(32) 1_555 n
N C(1) 1.4668(32) 2_555 n
N C(1) 1.4668(32) 3_555 n
N C(1) 1.4668(32) 4_555 n
C(2) C(1) 1.542(4) 1_555 n
C(2) C(1) 1.3127(32) 2_555 n
C(2) C(1) 1.0338(31) 3_555 n
C(2) C(1) 1.3127(32) 4_555 n
C(2) C(2) 0.896(5) 2_555 n
C(2) C(2) 1.267(7) 3_555 n
C(2) C(2) 0.896(5) 4_555 n
C(2) C(3) 1.5552(33) 1_555 n
C(3) C(2) 1.5552(33) 1_555 n
C(3) C(2) 1.5552(33) 2_555 n
C(3) C(2) 1.5552(33) 3_555 n
C(3) C(2) 1.5552(33) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21275.0 0.0 -20561052.00000 .
20680.0 0.0 -20038178.00000 .
19841.0 0.0 -19527710.00000 .
19285.0 0.0 -19029348.00000 .
18492.0 0.0 -18542838.00000 .
17770.0 0.0 -18067914.00000 .
17205.0 0.0 -17604330.00000 .
16720.0 0.0 -17151824.00000 .
16199.0 0.0 -16710148.00000 .
15617.0 0.0 -16279072.00000 .
15203.0 0.0 -15858351.00000 .
14787.0 0.0 -15447746.00000 .
14098.0 0.0 -15047045.00000 .
13907.0 0.0 -14656028.00000 .
13128.0 0.0 -14274456.00000 .
12764.0 0.0 -13902136.00000 .
12500.0 0.0 -13538847.00000 .
12135.0 0.0 -13184411.00000 .
11719.0 0.0 -12838598.00000 .
11386.0 0.0 -12501224.00000 .
11176.0 0.0 -12172096.00000 .
10816.0 0.0 -11851028.00000 .
10583.0 0.0 -11537839.00000 .
10165.0 0.0 -11232343.00000 .
9840.0 0.0 -10934371.00000 .
9562.0 0.0 -10643752.00000 .
9399.0 0.0 -10360304.00000 .
8983.0 0.0 -10083879.00000 .
9055.0 0.0 -9814310.00000 .
8603.0 0.0 -9551438.00000 .
8547.0 0.0 -9295109.00000 .
8202.0 0.0 -9045165.00000 .
8175.0 0.0 -8801473.00000 .
7878.0 0.0 -8563878.00000 .
7648.0 0.0 -8332238.50000 .
7640.0 0.0 -8106420.50000 .
7423.0 0.0 -7886282.00000 .
7122.0 0.0 -7671695.00000 .
7024.0 0.0 -7462530.00000 .
6825.0 0.0 -7258657.50000 .
6706.0 0.0 -7059951.00000 .
6537.0 0.0 -6866295.50000 .
6352.0 0.0 -6677569.00000 .
6345.0 0.0 -6493653.50000 .
6057.0 0.0 -6314441.50000 .
5997.0 0.0 -6139812.50000 .
5931.0 0.0 -5969665.50000 .
5794.0 0.0 -5803890.00000 .
5522.0 0.0 -5642381.00000 .
5536.0 0.0 -5485040.00000 .
5595.0 0.0 -5331768.00000 .
5632.0 0.0 -5182460.50000 .
5372.0 0.0 -5037029.50000 .
5304.0 0.0 -4895385.00000 .
5174.0 0.0 -4757427.00000 .
5325.0 0.0 -4623068.00000 .
5179.0 0.0 -4492223.50000 .
4885.0 0.0 -4364815.00000 .
4855.0 0.0 -4240744.50000 .
4910.0 0.0 -4119942.75000 .
4754.0 0.0 -4002325.00000 .
4697.0 0.0 -3887817.50000 .
4623.0 0.0 -3776339.50000 .
4534.0 0.0 -3667819.25000 .
4545.0 0.0 -3562184.50000 .
4441.0 0.0 -3459365.75000 .
4276.0 0.0 -3359289.00000 .
4321.0 0.0 -3261890.75000 .
4238.0 0.0 -3167102.25000 .
4155.0 0.0 -3074863.75000 .
4153.0 0.0 -2985103.00000 .
4108.0 0.0 -2897765.50000 .
4099.0 0.0 -2812790.25000 .
4031.0 0.0 -2730118.75000 .
4020.0 0.0 -2649690.75000 .
3917.0 0.0 -2571449.75000 .
3952.0 0.0 -2495342.75000 .
3968.0 0.0 -2421316.00000 .
3818.0 0.0 -2349314.75000 .
3743.0 0.0 -2279291.00000 .
3706.0 0.0 -2211193.25000 .
3676.0 0.0 -2144972.00000 .
3666.0 0.0 -2080581.75000 .
3583.0 0.0 -2017972.75000 .
3546.0 0.0 -1957101.87500 .
3443.0 0.0 -1897924.50000 .
3387.0 0.0 -1840395.00000 .
3438.0 0.0 -1784475.12500 .
3451.0 0.0 -1730120.37500 .
3354.0 0.0 -1677290.50000 .
3352.0 0.0 -1625946.00000 .
3286.0 0.0 -1576048.75000 .
3271.0 0.0 -1527563.62500 .
3189.0 0.0 -1480451.75000 .
3238.0 0.0 -1434676.12500 .
3135.0 0.0 -1390202.75000 .
3184.0 0.0 -1346999.62500 .
3197.0 0.0 -1305029.50000 .
3143.0 0.0 -1264263.62500 .
3088.0 0.0 -1224669.75000 .
3042.0 0.0 -1186214.25000 .
3037.0 0.0 -1148869.62500 .
2998.0 0.0 -1112603.62500 .
3057.0 0.0 -1077391.87500 .
3000.0 0.0 -1043205.00000 .
2947.0 0.0 -1010011.12500 .
2892.0 0.0 -977789.25000 .
2851.0 0.0 -946509.37500 .
2758.0 0.0 -916148.81250 .
2816.0 0.0 -886682.81250 .
2773.0 0.0 -858085.00000 .
2799.0 0.0 -830334.50000 .
2698.0 0.0 -803405.18750 .
2748.0 0.0 -777277.50000 .
2671.0 0.0 -751930.00000 .
2705.0 0.0 -727337.68750 .
2713.0 0.0 -703483.75000 .
2733.0 0.0 -680345.12500 .
2639.0 0.0 -657904.31250 .
2515.0 0.0 -636142.00000 .
2626.0 0.0 -615036.37500 .
2574.0 0.0 -594572.87500 .
2474.0 0.0 -574731.62500 .
2485.0 0.0 -555495.87500 .
2528.0 0.0 -536849.56250 .
2414.0 0.0 -518774.00000 .
2461.0 0.0 -501255.71875 .
2412.0 0.0 -484276.65625 .
2405.0 0.0 -467823.12500 .
2502.0 0.0 -451881.06250 .
2382.0 0.0 -436433.40625 .
2354.0 0.0 -421468.62500 .
2368.0 0.0 -406970.68750 .
2336.0 0.0 -392928.06250 .
2348.0 0.0 -379327.90625 .
2304.0 0.0 -366155.62500 .
2237.0 0.0 -353400.59375 .
2196.0 0.0 -341049.62500 .
2315.0 0.0 -329091.87500 .
2271.0 0.0 -317516.37500 .
2277.0 0.0 -306310.34375 .
2185.0 0.0 -295464.50000 .
2184.0 0.0 -284966.81250 .
2175.0 0.0 -274808.59375 .
2165.0 0.0 -264979.96875 .
2174.0 0.0 -255469.56250 .
2063.0 0.0 -246269.78125 .
2207.0 0.0 -237369.90625 .
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275.0 . . .
