#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516205.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_1516205
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             2011-07-21T08:55
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-21T08:55  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                   6.25716(7)
_cell_length_b                   6.25716
_cell_length_c                   7.39742(18)
_cell_volume                     289.624(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.81793
_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                     2011-07-21T08:55|60|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           2011-07-21T08:55:50
_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:    516.938     2:   -350.284     3:    46.5892     4:    78.0361    
      5:   -71.9552     6:   0.426173     7:    68.7288     8:   -76.4761    
      9:    35.4304    10:    9.80348    11:   -28.8385    12:    25.2879    
     13:   -5.44674    14:   -8.52186    15:    3.44105    16:    1.42753    
     17:   -2.59264    18:  -7.646060E-0219:   0.729442    20:  -2.645900E-02
     21:   -4.14791    22:    3.13672    23:   -1.44794    24:   -2.05284    
     25:    3.07675    26:   -1.36399    27:   -2.68132    28:    2.48748    
     29:   -1.93540    30:   9.661760E-02
;
_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        0.0447
_pd_proc_ls_prof_wR_expected     0.0410
_pd_proc_ls_prof_wR_factor       0.0592
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.46
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.14903
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.094
_reflns_d_resolution_low         7.397
_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            333K.cif
_cod_data_source_block           60_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        289.624(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516205
#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 0.1124(9) 2
C C(1) 0.25 0.3333(6) 0.29591(33) 0.25 Uiso 0.0660(16) 8
N N 0.25 0.25 0.11054(29) 1.0 Uiso 0.0660(16) 2
C C(2) 0.25 0.1498(5) 0.43467(28) 0.25 Uiso 0.0660(16) 8
C C(3) 0.25 0.25 0.6270(4) 1.0 Uiso 0.0660(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 75.45(10) 2_555 1_555 n
C(1) C(1) C(2) 58.19(8) 2_555 1_555 n
C(1) C(1) C(2) 93.26(15) 2_555 2_555 n
C(1) C(1) C(2) 94.14(20) 2_555 3_555 n
C(1) C(1) C(2) 51.73(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.18(14) 3_555 1_555 n
C(1) C(1) C(2) 41.80(15) 3_555 1_555 n
C(1) C(1) C(2) 66.56(16) 3_555 2_555 n
C(1) C(1) C(2) 95.86(28) 3_555 3_555 n
C(1) C(1) C(2) 66.56(16) 3_555 4_555 n
C(1) C(1) N 75.45(10) 4_555 1_555 n
C(1) C(1) C(2) 58.19(8) 4_555 1_555 n
C(1) C(1) C(2) 51.73(15) 4_555 2_555 n
C(1) C(1) C(2) 94.14(20) 4_555 3_555 n
C(1) C(1) C(2) 93.26(15) 4_555 4_555 n
N C(1) C(2) 110.98(25) 1_555 1_555 n
N C(1) C(2) 126.20(24) 1_555 2_555 n
N C(1) C(2) 165.0(4) 1_555 3_555 n
N C(1) C(2) 126.20(24) 1_555 4_555 n
C(2) C(1) C(2) 35.07(17) 1_555 2_555 n
C(2) C(1) C(2) 54.07(31) 1_555 3_555 n
C(2) C(1) C(2) 35.07(17) 1_555 4_555 n
C(2) C(1) C(2) 42.41(24) 2_555 3_555 n
C(2) C(1) C(2) 57.13(29) 2_555 4_555 n
C(2) C(1) C(2) 42.41(24) 3_555 4_555 n
C(1) N C(1) 29.11(19) 1_555 2_555 n
C(1) N C(1) 41.63(28) 1_555 3_555 n
C(1) N C(1) 29.11(19) 1_555 4_555 n
C(1) N C(1) 29.11(19) 2_555 3_555 n
C(1) N C(1) 41.63(28) 2_555 4_555 n
C(1) N C(1) 29.11(19) 3_555 4_555 n
C(1) C(2) C(1) 28.55(18) 1_555 2_555 n
C(1) C(2) C(1) 42.34(32) 1_555 3_555 n
C(1) C(2) C(1) 28.55(18) 1_555 4_555 n
C(1) C(2) C(2) 58.19(8) 1_555 2_555 n
C(1) C(2) C(2) 41.80(15) 1_555 3_555 n
C(1) C(2) C(2) 58.19(8) 1_555 4_555 n
C(1) C(2) C(3) 108.02(23) 1_555 1_555 n
C(1) C(2) C(1) 34.12(25) 2_555 3_555 n
C(1) C(2) C(1) 46.87(32) 2_555 4_555 n
C(1) C(2) C(2) 86.74(15) 2_555 2_555 n
C(1) C(2) C(2) 61.44(15) 2_555 3_555 n
C(1) C(2) C(2) 51.73(15) 2_555 4_555 n
C(1) C(2) C(3) 121.59(23) 2_555 1_555 n
C(1) C(2) C(1) 34.12(25) 3_555 4_555 n
C(1) C(2) C(2) 85.86(20) 3_555 2_555 n
C(1) C(2) C(2) 84.14(28) 3_555 3_555 n
C(1) C(2) C(2) 85.86(20) 3_555 4_555 n
C(1) C(2) C(3) 150.4(4) 3_555 1_555 n
C(1) C(2) C(2) 51.73(15) 4_555 2_555 n
C(1) C(2) C(2) 61.44(15) 4_555 3_555 n
C(1) C(2) C(2) 86.74(15) 4_555 4_555 n
C(1) C(2) C(3) 121.59(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) 73.43(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) 66.22(12) 3_555 1_555 n
C(2) C(2) C(3) 73.43(8) 4_555 1_555 n
C(2) C(3) C(2) 33.13(17) 1_555 2_555 n
C(2) C(3) C(2) 47.56(25) 1_555 3_555 n
C(2) C(3) C(2) 33.13(17) 1_555 4_555 n
C(2) C(3) C(2) 33.13(17) 2_555 3_555 n
C(2) C(3) C(2) 47.56(25) 2_555 4_555 n
C(2) C(3) C(2) 33.13(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) 0.737(5) 2_555 n
C(1) C(1) 1.043(7) 3_555 n
C(1) C(1) 0.737(5) 4_555 n
C(1) N 1.4670(33) 1_555 n
C(1) C(2) 1.540(4) 1_555 n
C(1) C(2) 1.3108(33) 2_555 n
C(1) C(2) 1.0319(32) 3_555 n
C(1) C(2) 1.3108(33) 4_555 n
N C(1) 1.4670(33) 1_555 n
N C(1) 1.4670(33) 2_555 n
N C(1) 1.4670(33) 3_555 n
N C(1) 1.4670(33) 4_555 n
C(2) C(1) 1.540(4) 1_555 n
C(2) C(1) 1.3108(33) 2_555 n
C(2) C(1) 1.0319(32) 3_555 n
C(2) C(1) 1.3108(33) 4_555 n
C(2) C(2) 0.886(5) 2_555 n
C(2) C(2) 1.254(7) 3_555 n
C(2) C(2) 0.886(5) 4_555 n
C(2) C(3) 1.5545(34) 1_555 n
C(3) C(2) 1.5545(34) 1_555 n
C(3) C(2) 1.5545(34) 2_555 n
C(3) C(2) 1.5545(34) 3_555 n
C(3) C(2) 1.5545(34) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21621.0 0.0 -23636182.00000 .
20715.0 0.0 -23060132.00000 .
20016.0 0.0 -22497196.00000 .
19362.0 0.0 -21947066.00000 .
18681.0 0.0 -21409488.00000 .
18091.0 0.0 -20884190.00000 .
17288.0 0.0 -20370922.00000 .
16868.0 0.0 -19869416.00000 .
16119.0 0.0 -19379420.00000 .
16105.0 0.0 -18900702.00000 .
15163.0 0.0 -18433008.00000 .
14852.0 0.0 -17976098.00000 .
14608.0 0.0 -17529748.00000 .
13955.0 0.0 -17093740.00000 .
13499.0 0.0 -16667825.00000 .
13060.0 0.0 -16251809.00000 .
12863.0 0.0 -15845459.00000 .
12311.0 0.0 -15448600.00000 .
12002.0 0.0 -15060990.00000 .
11685.0 0.0 -14682441.00000 .
11389.0 0.0 -14312755.00000 .
11090.0 0.0 -13951739.00000 .
10638.0 0.0 -13599209.00000 .
10346.0 0.0 -13254969.00000 .
10118.0 0.0 -12918847.00000 .
9887.0 0.0 -12590666.00000 .
9603.0 0.0 -12270237.00000 .
9241.0 0.0 -11957407.00000 .
9190.0 0.0 -11652003.00000 .
8908.0 0.0 -11353859.00000 .
8774.0 0.0 -11062816.00000 .
8394.0 0.0 -10778710.00000 .
8314.0 0.0 -10501402.00000 .
8110.0 0.0 -10230730.00000 .
7743.0 0.0 -9966548.00000 .
7541.0 0.0 -9708715.00000 .
7464.0 0.0 -9457083.00000 .
7349.0 0.0 -9211518.00000 .
7047.0 0.0 -8971884.00000 .
7063.0 0.0 -8738046.00000 .
6995.0 0.0 -8509872.00000 .
6730.0 0.0 -8287240.50000 .
6433.0 0.0 -8070023.50000 .
6398.0 0.0 -7858097.00000 .
6333.0 0.0 -7651348.50000 .
6270.0 0.0 -7449649.50000 .
5879.0 0.0 -7252895.50000 .
5988.0 0.0 -7060969.00000 .
5790.0 0.0 -6873757.50000 .
5853.0 0.0 -6691159.50000 .
5819.0 0.0 -6513069.50000 .
5587.0 0.0 -6339375.50000 .
5482.0 0.0 -6169986.50000 .
5427.0 0.0 -6004804.50000 .
5375.0 0.0 -5843725.00000 .
5261.0 0.0 -5686653.00000 .
5171.0 0.0 -5533501.00000 .
5085.0 0.0 -5384184.50000 .
5016.0 0.0 -5238598.50000 .
4915.0 0.0 -5096669.00000 .
4890.0 0.0 -4958305.50000 .
4740.0 0.0 -4823430.00000 .
4642.0 0.0 -4691955.00000 .
4796.0 0.0 -4563804.00000 .
4536.0 0.0 -4438899.50000 .
4491.0 0.0 -4317166.50000 .
4484.0 0.0 -4198526.50000 .
4400.0 0.0 -4082909.75000 .
4424.0 0.0 -3970243.00000 .
4322.0 0.0 -3860461.75000 .
4216.0 0.0 -3753487.50000 .
4271.0 0.0 -3649262.00000 .
4086.0 0.0 -3547718.50000 .
4182.0 0.0 -3448795.25000 .
4015.0 0.0 -3352425.50000 .
3996.0 0.0 -3258547.75000 .
3887.0 0.0 -3167105.25000 .
4025.0 0.0 -3078039.25000 .
3867.0 0.0 -2991289.75000 .
3829.0 0.0 -2906805.00000 .
3745.0 0.0 -2824528.75000 .
3742.0 0.0 -2744406.75000 .
3657.0 0.0 -2666389.00000 .
3638.0 0.0 -2590421.50000 .
3698.0 0.0 -2516456.75000 .
3515.0 0.0 -2444446.00000 .
3532.0 0.0 -2374338.75000 .
3513.0 0.0 -2306093.50000 .
3411.0 0.0 -2239661.00000 .
3386.0 0.0 -2174996.75000 .
3456.0 0.0 -2112057.00000 .
3328.0 0.0 -2050800.00000 .
3350.0 0.0 -1991187.12500 .
3386.0 0.0 -1933175.00000 .
3354.0 0.0 -1876722.50000 .
3251.0 0.0 -1821792.00000 .
3211.0 0.0 -1768348.12500 .
3383.0 0.0 -1716349.25000 .
3133.0 0.0 -1665763.50000 .
3142.0 0.0 -1616555.00000 .
3133.0 0.0 -1568686.00000 .
3053.0 0.0 -1522125.75000 .
3027.0 0.0 -1476838.12500 .
3039.0 0.0 -1432796.25000 .
3118.0 0.0 -1389967.25000 .
3056.0 0.0 -1348314.25000 .
2978.0 0.0 -1307814.87500 .
2883.0 0.0 -1268434.50000 .
2856.0 0.0 -1230148.25000 .
2922.0 0.0 -1192927.75000 .
2732.0 0.0 -1156743.37500 .
2826.0 0.0 -1121571.50000 .
2735.0 0.0 -1087382.37500 .
2787.0 0.0 -1054153.87500 .
2760.0 0.0 -1021862.18750 .
2735.0 0.0 -990477.87500 .
2753.0 0.0 -959982.68750 .
2683.0 0.0 -930349.68750 .
2611.0 0.0 -901559.43750 .
2593.0 0.0 -873589.87500 .
2740.0 0.0 -846415.31250 .
2588.0 0.0 -820019.87500 .
2597.0 0.0 -794380.31250 .
2611.0 0.0 -769477.62500 .
2568.0 0.0 -745293.31250 .
2539.0 0.0 -721805.50000 .
2508.0 0.0 -698999.12500 .
2521.0 0.0 -676852.93750 .
2490.0 0.0 -655351.31250 .
2464.0 0.0 -634478.12500 .
2395.0 0.0 -614213.18750 .
2364.0 0.0 -594543.37500 .
2412.0 0.0 -575449.93750 .
2524.0 0.0 -556919.50000 .
2291.0 0.0 -538937.18750 .
2423.0 0.0 -521485.62500 .
2432.0 0.0 -504552.71875 .
2331.0 0.0 -488122.78125 .
2316.0 0.0 -472183.28125 .
2298.0 0.0 -456721.37500 .
2167.0 0.0 -441721.71875 .
2313.0 0.0 -427173.62500 .
2261.0 0.0 -413062.71875 .
2250.0 0.0 -399378.90625 .
2273.0 0.0 -386110.59375 .
2206.0 0.0 -373243.96875 .
2142.0 0.0 -360770.34375 .
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241.0 . . .
