#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516203.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_1516203
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             2011-07-21T08:57
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-21T08:57  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                   6.27406(7)
_cell_length_b                   6.27406
_cell_length_c                   7.41752(18)
_cell_volume                     291.982(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                     2011-07-21T08:57|95|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           2011-07-21T08:57:40
_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:    522.869     2:   -332.871     3:    29.3026     4:    82.8779    
      5:   -75.9864     6:   0.415912     7:    70.6782     8:   -77.0232    
      9:    33.8258    10:    11.6813    11:   -31.4177    12:    26.9501    
     13:   -6.69947    14:   -8.21188    15:    2.21351    16:    2.01251    
     17:   -3.75645    18:  -4.943770E-0219:   0.624772    20:    1.32008    
     21:   -6.54174    22:    3.44186    23:   -1.51118    24:   -1.12307    
     25:    3.30520    26:   -1.95040    27:   -1.28165    28:    1.74721    
     29:   -1.79241    30:    1.67979    
;
_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        0.0424
_pd_proc_ls_prof_wR_expected     0.0406
_pd_proc_ls_prof_wR_factor       0.0554
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.13867
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.097
_reflns_d_resolution_low         7.418
_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            368K.cif
_cod_data_source_block           95_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        291.982(9)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516203
#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 0.1187(9) 2
C C(1) 0.25 0.3328(6) 0.29192(31) 0.25 Uiso 0.0726(16) 8
N N 0.25 0.25 0.10678(27) 1.0 Uiso 0.0726(16) 2
C C(2) 0.25 0.1495(5) 0.43025(27) 0.25 Uiso 0.0726(16) 8
C C(3) 0.25 0.25 0.6216(4) 1.0 Uiso 0.0726(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 75.52(9) 2_555 1_555 n
C(1) C(1) C(2) 58.16(8) 2_555 1_555 n
C(1) C(1) C(2) 93.44(15) 2_555 2_555 n
C(1) C(1) C(2) 94.37(19) 2_555 3_555 n
C(1) C(1) C(2) 51.69(14) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.29(13) 3_555 1_555 n
C(1) C(1) C(2) 41.75(14) 3_555 1_555 n
C(1) C(1) C(2) 66.68(15) 3_555 2_555 n
C(1) C(1) C(2) 96.19(26) 3_555 3_555 n
C(1) C(1) C(2) 66.68(15) 3_555 4_555 n
C(1) C(1) N 75.52(9) 4_555 1_555 n
C(1) C(1) C(2) 58.16(8) 4_555 1_555 n
C(1) C(1) C(2) 51.69(14) 4_555 2_555 n
C(1) C(1) C(2) 94.37(19) 4_555 3_555 n
C(1) C(1) C(2) 93.44(15) 4_555 4_555 n
N C(1) C(2) 111.04(24) 1_555 1_555 n
N C(1) C(2) 126.28(23) 1_555 2_555 n
N C(1) C(2) 165.5(4) 1_555 3_555 n
N C(1) C(2) 126.28(23) 1_555 4_555 n
C(2) C(1) C(2) 35.28(16) 1_555 2_555 n
C(2) C(1) C(2) 54.44(30) 1_555 3_555 n
C(2) C(1) C(2) 35.28(16) 1_555 4_555 n
C(2) C(1) C(2) 42.68(22) 2_555 3_555 n
C(2) C(1) C(2) 57.47(28) 2_555 4_555 n
C(2) C(1) C(2) 42.68(22) 3_555 4_555 n
C(1) N C(1) 28.96(18) 1_555 2_555 n
C(1) N C(1) 41.42(27) 1_555 3_555 n
C(1) N C(1) 28.96(18) 1_555 4_555 n
C(1) N C(1) 28.96(18) 2_555 3_555 n
C(1) N C(1) 41.42(27) 2_555 4_555 n
C(1) N C(1) 28.96(18) 3_555 4_555 n
C(1) C(2) C(1) 28.40(17) 1_555 2_555 n
C(1) C(2) C(1) 42.07(30) 1_555 3_555 n
C(1) C(2) C(1) 28.40(17) 1_555 4_555 n
C(1) C(2) C(2) 58.16(8) 1_555 2_555 n
C(1) C(2) C(2) 41.75(14) 1_555 3_555 n
C(1) C(2) C(2) 58.16(8) 1_555 4_555 n
C(1) C(2) C(3) 107.80(22) 1_555 1_555 n
C(1) C(2) C(1) 33.94(24) 2_555 3_555 n
C(1) C(2) C(1) 46.65(30) 2_555 4_555 n
C(1) C(2) C(2) 86.56(15) 2_555 2_555 n
C(1) C(2) C(2) 61.27(14) 2_555 3_555 n
C(1) C(2) C(2) 51.69(14) 2_555 4_555 n
C(1) C(2) C(3) 121.32(22) 2_555 1_555 n
C(1) C(2) C(1) 33.94(24) 3_555 4_555 n
C(1) C(2) C(2) 85.63(19) 3_555 2_555 n
C(1) C(2) C(2) 83.81(26) 3_555 3_555 n
C(1) C(2) C(2) 85.63(19) 3_555 4_555 n
C(1) C(2) C(3) 149.86(35) 3_555 1_555 n
C(1) C(2) C(2) 51.69(14) 4_555 2_555 n
C(1) C(2) C(2) 61.27(14) 4_555 3_555 n
C(1) C(2) C(2) 86.56(15) 4_555 4_555 n
C(1) C(2) C(3) 121.32(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) 73.32(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) 66.05(12) 3_555 1_555 n
C(2) C(2) C(3) 73.32(8) 4_555 1_555 n
C(2) C(3) C(2) 33.36(16) 1_555 2_555 n
C(2) C(3) C(2) 47.90(24) 1_555 3_555 n
C(2) C(3) C(2) 33.36(16) 1_555 4_555 n
C(2) C(3) C(2) 33.36(16) 2_555 3_555 n
C(2) C(3) C(2) 47.90(24) 2_555 4_555 n
C(2) C(3) C(2) 33.36(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) 0.734(5) 2_555 n
C(1) C(1) 1.038(7) 3_555 n
C(1) C(1) 0.734(5) 4_555 n
C(1) N 1.4682(31) 1_555 n
C(1) C(2) 1.541(4) 1_555 n
C(1) C(2) 1.3115(31) 2_555 n
C(1) C(2) 1.0321(31) 3_555 n
C(1) C(2) 1.3115(31) 4_555 n
N C(1) 1.4682(31) 1_555 n
N C(1) 1.4682(31) 2_555 n
N C(1) 1.4682(31) 3_555 n
N C(1) 1.4682(31) 4_555 n
C(2) C(1) 1.541(4) 1_555 n
C(2) C(1) 1.3115(31) 2_555 n
C(2) C(1) 1.0321(31) 3_555 n
C(2) C(1) 1.3115(31) 4_555 n
C(2) C(2) 0.892(5) 2_555 n
C(2) C(2) 1.261(6) 3_555 n
C(2) C(2) 0.892(5) 4_555 n
C(2) C(3) 1.5532(33) 1_555 n
C(3) C(2) 1.5532(33) 1_555 n
C(3) C(2) 1.5532(33) 2_555 n
C(3) C(2) 1.5532(33) 3_555 n
C(3) C(2) 1.5532(33) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21181.0 0.0 -34833108.00000 .
20661.0 0.0 -33959436.00000 .
19870.0 0.0 -33106286.00000 .
19179.0 0.0 -32273162.00000 .
18738.0 0.0 -31459652.00000 .
18003.0 0.0 -30665310.00000 .
17219.0 0.0 -29889744.00000 .
16544.0 0.0 -29132512.00000 .
16131.0 0.0 -28393212.00000 .
15583.0 0.0 -27671464.00000 .
14964.0 0.0 -26966868.00000 .
14743.0 0.0 -26279030.00000 .
14128.0 0.0 -25607600.00000 .
13846.0 0.0 -24952214.00000 .
13335.0 0.0 -24312484.00000 .
12936.0 0.0 -23688092.00000 .
12510.0 0.0 -23078670.00000 .
12326.0 0.0 -22483930.00000 .
11780.0 0.0 -21903490.00000 .
11417.0 0.0 -21337050.00000 .
11156.0 0.0 -20784290.00000 .
10729.0 0.0 -20244906.00000 .
10356.0 0.0 -19718600.00000 .
10280.0 0.0 -19205064.00000 .
9727.0 0.0 -18704022.00000 .
9500.0 0.0 -18215190.00000 .
9578.0 0.0 -17738270.00000 .
9003.0 0.0 -17273018.00000 .
8856.0 0.0 -16819160.00000 .
8666.0 0.0 -16376433.00000 .
8513.0 0.0 -15944582.00000 .
8258.0 0.0 -15523349.00000 .
8001.0 0.0 -15112514.00000 .
7949.0 0.0 -14711821.00000 .
7653.0 0.0 -14321038.00000 .
7544.0 0.0 -13939943.00000 .
7331.0 0.0 -13568303.00000 .
7163.0 0.0 -13205906.00000 .
7059.0 0.0 -12852538.00000 .
6997.0 0.0 -12507987.00000 .
6613.0 0.0 -12172043.00000 .
6572.0 0.0 -11844517.00000 .
6474.0 0.0 -11525207.00000 .
6278.0 0.0 -11213920.00000 .
6136.0 0.0 -10910477.00000 .
6181.0 0.0 -10614679.00000 .
6081.0 0.0 -10326361.00000 .
5893.0 0.0 -10045339.00000 .
5790.0 0.0 -9771439.00000 .
5751.0 0.0 -9504500.00000 .
5655.0 0.0 -9244358.00000 .
5449.0 0.0 -8990840.00000 .
5331.0 0.0 -8743801.00000 .
5270.0 0.0 -8503092.00000 .
5207.0 0.0 -8268548.00000 .
5043.0 0.0 -8040023.50000 .
5087.0 0.0 -7817380.00000 .
4952.0 0.0 -7600486.00000 .
4942.0 0.0 -7389181.50000 .
5015.0 0.0 -7183351.00000 .
4715.0 0.0 -6982853.50000 .
4715.0 0.0 -6787568.50000 .
4606.0 0.0 -6597360.50000 .
4621.0 0.0 -6412112.50000 .
4453.0 0.0 -6231704.00000 .
4441.0 0.0 -6056020.00000 .
4315.0 0.0 -5884938.00000 .
4298.0 0.0 -5718352.50000 .
4264.0 0.0 -5556150.00000 .
4271.0 0.0 -5398231.50000 .
4134.0 0.0 -5244476.50000 .
4086.0 0.0 -5094795.50000 .
4030.0 0.0 -4949086.50000 .
3950.0 0.0 -4807254.00000 .
4008.0 0.0 -4669196.50000 .
3975.0 0.0 -4534820.50000 .
3906.0 0.0 -4404039.00000 .
3877.0 0.0 -4276761.50000 .
3798.0 0.0 -4152897.25000 .
3793.0 0.0 -4032367.50000 .
3704.0 0.0 -3915085.75000 .
3637.0 0.0 -3800970.25000 .
3594.0 0.0 -3689945.25000 .
3546.0 0.0 -3581927.75000 .
3461.0 0.0 -3476846.50000 .
3554.0 0.0 -3374627.00000 .
3512.0 0.0 -3275193.25000 .
3391.0 0.0 -3178482.00000 .
3469.0 0.0 -3084419.00000 .
3270.0 0.0 -2992937.00000 .
3333.0 0.0 -2903970.50000 .
3376.0 0.0 -2817455.50000 .
3364.0 0.0 -2733334.25000 .
3104.0 0.0 -2651541.50000 .
3232.0 0.0 -2572015.50000 .
3156.0 0.0 -2494699.50000 .
3246.0 0.0 -2419540.50000 .
3199.0 0.0 -2346476.00000 .
3087.0 0.0 -2275458.00000 .
2965.0 0.0 -2206433.00000 .
3020.0 0.0 -2139344.75000 .
3028.0 0.0 -2074146.75000 .
2981.0 0.0 -2010785.50000 .
2925.0 0.0 -1949220.50000 .
2975.0 0.0 -1889402.62500 .
2980.0 0.0 -1831277.75000 .
2851.0 0.0 -1774811.87500 .
2791.0 0.0 -1719953.75000 .
2788.0 0.0 -1666666.12500 .
2813.0 0.0 -1614907.25000 .
2822.0 0.0 -1564632.87500 .
2738.0 0.0 -1515808.25000 .
2785.0 0.0 -1468389.25000 .
2740.0 0.0 -1422343.25000 .
2700.0 0.0 -1377634.50000 .
2705.0 0.0 -1334220.50000 .
2702.0 0.0 -1292073.50000 .
2640.0 0.0 -1251154.25000 .
2662.0 0.0 -1211434.00000 .
2603.0 0.0 -1172880.00000 .
2689.0 0.0 -1135455.25000 .
2517.0 0.0 -1099135.62500 .
2553.0 0.0 -1063887.50000 .
2538.0 0.0 -1029682.93750 .
2492.0 0.0 -996494.62500 .
2465.0 0.0 -964291.00000 .
2399.0 0.0 -933049.62500 .
2384.0 0.0 -902739.81250 .
2400.0 0.0 -873338.50000 .
2451.0 0.0 -844822.25000 .
2389.0 0.0 -817161.81250 .
2296.0 0.0 -790337.87500 .
2282.0 0.0 -764323.43750 .
2273.0 0.0 -739098.87500 .
2362.0 0.0 -714642.62500 .
2368.0 0.0 -690929.75000 .
2338.0 0.0 -667942.43750 .
2278.0 0.0 -645658.18750 .
2300.0 0.0 -624058.81250 .
2282.0 0.0 -603125.62500 .
2238.0 0.0 -582836.87500 .
2290.0 0.0 -563176.87500 .
2266.0 0.0 -544125.12500 .
2137.0 0.0 -525666.87500 .
2153.0 0.0 -507785.46875 .
2142.0 0.0 -490461.40625 .
2209.0 0.0 -473681.87500 .
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237.0 . . .
