#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516202.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_1516202
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             2011-07-21T08:53
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-21T08:53  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                   6.24761(7)
_cell_length_b                   6.24761
_cell_length_c                   7.38691(19)
_cell_volume                     288.331(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.81792
_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                     2011-07-21T08:53|40|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           2011-07-21T08:53:37
_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:    513.064     2:   -361.830     3:    55.9478     4:    75.6993    
      5:   -70.7120     6:    1.49968     7:    64.7717     8:   -73.9695    
      9:    35.6818    10:    9.05660    11:   -28.6830    12:    24.8318    
     13:   -5.83533    14:   -7.10397    15:    2.87521    16:    1.71616    
     17:   -2.06946    18:  -0.484722    19:    2.21370    20:    1.57201    
     21:   -4.98761    22:    4.03447    23:   -2.00353    24:   -1.82367    
     25:    2.65773    26:   -1.99646    27:   -1.80438    28:    2.18547    
     29:   -2.44827    30:  -0.757954    
;
_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        0.0449
_pd_proc_ls_prof_wR_expected     0.0413
_pd_proc_ls_prof_wR_factor       0.0604
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.48
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.15173
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.092
_reflns_d_resolution_low         7.387
_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             173
_cod_data_source_file            313K.cif
_cod_data_source_block           40_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        288.330(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516202
#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 0.1081(9) 2
C C(1) 0.25 0.3342(6) 0.29935(34) 0.25 Uiso 0.0620(16) 8
N N 0.25 0.25 0.11382(29) 1.0 Uiso 0.0620(16) 2
C C(2) 0.25 0.1493(5) 0.43772(29) 0.25 Uiso 0.0620(16) 8
C C(3) 0.25 0.25 0.6299(4) 1.0 Uiso 0.0620(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 75.33(10) 2_555 1_555 n
C(1) C(1) C(2) 58.03(8) 2_555 1_555 n
C(1) C(1) C(2) 93.19(16) 2_555 2_555 n
C(1) C(1) C(2) 94.07(20) 2_555 3_555 n
C(1) C(1) C(2) 51.45(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.01(14) 3_555 1_555 n
C(1) C(1) C(2) 41.51(15) 3_555 1_555 n
C(1) C(1) C(2) 66.34(16) 3_555 2_555 n
C(1) C(1) C(2) 95.76(28) 3_555 3_555 n
C(1) C(1) C(2) 66.34(16) 3_555 4_555 n
C(1) C(1) N 75.33(10) 4_555 1_555 n
C(1) C(1) C(2) 58.03(8) 4_555 1_555 n
C(1) C(1) C(2) 51.45(15) 4_555 2_555 n
C(1) C(1) C(2) 94.07(20) 4_555 3_555 n
C(1) C(1) C(2) 93.19(16) 4_555 4_555 n
N C(1) C(2) 110.52(25) 1_555 1_555 n
N C(1) C(2) 125.77(24) 1_555 2_555 n
N C(1) C(2) 164.8(4) 1_555 3_555 n
N C(1) C(2) 125.77(24) 1_555 4_555 n
C(2) C(1) C(2) 35.17(17) 1_555 2_555 n
C(2) C(1) C(2) 54.26(32) 1_555 3_555 n
C(2) C(1) C(2) 35.17(17) 1_555 4_555 n
C(2) C(1) C(2) 42.63(24) 2_555 3_555 n
C(2) C(1) C(2) 57.38(30) 2_555 4_555 n
C(2) C(1) C(2) 42.63(24) 3_555 4_555 n
C(1) N C(1) 29.35(19) 1_555 2_555 n
C(1) N C(1) 41.98(28) 1_555 3_555 n
C(1) N C(1) 29.35(19) 1_555 4_555 n
C(1) N C(1) 29.35(19) 2_555 3_555 n
C(1) N C(1) 41.98(28) 2_555 4_555 n
C(1) N C(1) 29.35(19) 3_555 4_555 n
C(1) C(2) C(1) 28.78(18) 1_555 2_555 n
C(1) C(2) C(1) 42.73(32) 1_555 3_555 n
C(1) C(2) C(1) 28.78(18) 1_555 4_555 n
C(1) C(2) C(2) 58.03(8) 1_555 2_555 n
C(1) C(2) C(2) 41.51(15) 1_555 3_555 n
C(1) C(2) C(2) 58.03(8) 1_555 4_555 n
C(1) C(2) C(3) 107.62(23) 1_555 1_555 n
C(1) C(2) C(1) 34.48(26) 2_555 3_555 n
C(1) C(2) C(1) 47.32(32) 2_555 4_555 n
C(1) C(2) C(2) 86.81(16) 2_555 2_555 n
C(1) C(2) C(2) 61.31(15) 2_555 3_555 n
C(1) C(2) C(2) 51.45(15) 2_555 4_555 n
C(1) C(2) C(3) 121.25(23) 2_555 1_555 n
C(1) C(2) C(1) 34.48(26) 3_555 4_555 n
C(1) C(2) C(2) 85.93(20) 3_555 2_555 n
C(1) C(2) C(2) 84.24(28) 3_555 3_555 n
C(1) C(2) C(2) 85.93(20) 3_555 4_555 n
C(1) C(2) C(3) 150.3(4) 3_555 1_555 n
C(1) C(2) C(2) 51.45(15) 4_555 2_555 n
C(1) C(2) C(2) 61.31(15) 4_555 3_555 n
C(1) C(2) C(2) 86.81(16) 4_555 4_555 n
C(1) C(2) C(3) 121.25(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) 73.36(9) 2_555 1_555 n
C(2) C(2) C(2) 45.0 3_555 4_555 n
C(2) C(2) C(3) 66.11(13) 3_555 1_555 n
C(2) C(2) C(3) 73.36(9) 4_555 1_555 n
C(2) C(3) C(2) 33.29(17) 1_555 2_555 n
C(2) C(3) C(2) 47.79(25) 1_555 3_555 n
C(2) C(3) C(2) 33.29(17) 1_555 4_555 n
C(2) C(3) C(2) 33.29(17) 2_555 3_555 n
C(2) C(3) C(2) 47.79(25) 2_555 4_555 n
C(2) C(3) C(2) 33.29(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) 0.744(5) 2_555 n
C(1) C(1) 1.052(7) 3_555 n
C(1) C(1) 0.744(5) 4_555 n
C(1) N 1.4679(33) 1_555 n
C(1) C(2) 1.542(4) 1_555 n
C(1) C(2) 1.3103(33) 2_555 n
C(1) C(2) 1.0273(33) 3_555 n
C(1) C(2) 1.3103(33) 4_555 n
N C(1) 1.4679(33) 1_555 n
N C(1) 1.4679(33) 2_555 n
N C(1) 1.4679(33) 3_555 n
N C(1) 1.4679(33) 4_555 n
C(2) C(1) 1.542(4) 1_555 n
C(2) C(1) 1.3103(33) 2_555 n
C(2) C(1) 1.0273(33) 3_555 n
C(2) C(1) 1.3103(33) 4_555 n
C(2) C(2) 0.890(5) 2_555 n
C(2) C(2) 1.258(7) 3_555 n
C(2) C(2) 0.890(5) 4_555 n
C(2) C(3) 1.5530(35) 1_555 n
C(3) C(2) 1.5530(35) 1_555 n
C(3) C(2) 1.5530(35) 2_555 n
C(3) C(2) 1.5530(35) 3_555 n
C(3) C(2) 1.5530(35) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21570.0 0.0 -14520110.00000 .
20592.0 0.0 -14174518.00000 .
19943.0 0.0 -13836586.00000 .
19081.0 0.0 -13506140.00000 .
18705.0 0.0 -13183032.00000 .
18093.0 0.0 -12867113.00000 .
17602.0 0.0 -12558239.00000 .
16708.0 0.0 -12256259.00000 .
16326.0 0.0 -11961026.00000 .
15721.0 0.0 -11672412.00000 .
15288.0 0.0 -11390271.00000 .
14909.0 0.0 -11114465.00000 .
14468.0 0.0 -10844869.00000 .
13771.0 0.0 -10581357.00000 .
13443.0 0.0 -10323786.00000 .
12971.0 0.0 -10072047.00000 .
12798.0 0.0 -9826006.00000 .
12347.0 0.0 -9585564.00000 .
12081.0 0.0 -9350580.00000 .
11515.0 0.0 -9120949.00000 .
11137.0 0.0 -8896556.00000 .
11051.0 0.0 -8677290.00000 .
10724.0 0.0 -8463046.00000 .
10448.0 0.0 -8253711.00000 .
10192.0 0.0 -8049187.50000 .
9903.0 0.0 -7849372.50000 .
9619.0 0.0 -7654156.00000 .
9203.0 0.0 -7463452.00000 .
9196.0 0.0 -7277160.00000 .
9114.0 0.0 -7095184.50000 .
8649.0 0.0 -6917433.50000 .
8467.0 0.0 -6743810.50000 .
8279.0 0.0 -6574238.00000 .
8023.0 0.0 -6408621.00000 .
7810.0 0.0 -6246875.00000 .
7726.0 0.0 -6088918.50000 .
7539.0 0.0 -5934665.50000 .
7299.0 0.0 -5784038.00000 .
7114.0 0.0 -5636957.00000 .
7005.0 0.0 -5493345.50000 .
6905.0 0.0 -5353124.50000 .
6657.0 0.0 -5216225.00000 .
6531.0 0.0 -5082572.00000 .
6403.0 0.0 -4952093.00000 .
6336.0 0.0 -4824722.50000 .
6170.0 0.0 -4700385.50000 .
6056.0 0.0 -4579021.50000 .
5941.0 0.0 -4460561.00000 .
6019.0 0.0 -4344939.00000 .
5759.0 0.0 -4232096.00000 .
5882.0 0.0 -4121969.75000 .
5581.0 0.0 -4014494.50000 .
5411.0 0.0 -3909618.00000 .
5359.0 0.0 -3807282.00000 .
5359.0 0.0 -3707425.00000 .
5195.0 0.0 -3609991.25000 .
5221.0 0.0 -3514929.75000 .
5121.0 0.0 -3422190.50000 .
5067.0 0.0 -3331711.25000 .
5045.0 0.0 -3243449.25000 .
4751.0 0.0 -3157350.25000 .
4972.0 0.0 -3073369.25000 .
4737.0 0.0 -2991453.50000 .
4563.0 0.0 -2911558.50000 .
4671.0 0.0 -2833638.25000 .
4515.0 0.0 -2757648.50000 .
4473.0 0.0 -2683542.50000 .
4589.0 0.0 -2611279.25000 .
4367.0 0.0 -2540814.75000 .
4351.0 0.0 -2472111.75000 .
4350.0 0.0 -2405122.50000 .
4185.0 0.0 -2339813.00000 .
4151.0 0.0 -2276143.75000 .
4205.0 0.0 -2214077.50000 .
4112.0 0.0 -2153575.00000 .
4025.0 0.0 -2094598.87500 .
3951.0 0.0 -2037116.12500 .
3925.0 0.0 -1981091.25000 .
3889.0 0.0 -1926488.50000 .
3883.0 0.0 -1873277.00000 .
3794.0 0.0 -1821423.12500 .
3854.0 0.0 -1770894.25000 .
3782.0 0.0 -1721660.87500 .
3646.0 0.0 -1673690.12500 .
3681.0 0.0 -1626953.62500 .
3571.0 0.0 -1581422.50000 .
3460.0 0.0 -1537065.87500 .
3545.0 0.0 -1493859.50000 .
3488.0 0.0 -1451773.12500 .
3405.0 0.0 -1410780.25000 .
3439.0 0.0 -1370854.62500 .
3362.0 0.0 -1331970.87500 .
3414.0 0.0 -1294105.87500 .
3365.0 0.0 -1257233.50000 .
3274.0 0.0 -1221328.75000 .
3263.0 0.0 -1186368.87500 .
3355.0 0.0 -1152332.87500 .
3265.0 0.0 -1119195.00000 .
3155.0 0.0 -1086936.25000 .
3219.0 0.0 -1055535.00000 .
3218.0 0.0 -1024968.18750 .
3114.0 0.0 -995217.25000 .
3144.0 0.0 -966260.06250 .
3249.0 0.0 -938080.56250 .
3116.0 0.0 -910658.62500 .
2976.0 0.0 -883971.81250 .
3076.0 0.0 -858006.56250 .
3059.0 0.0 -832741.62500 .
2801.0 0.0 -808162.00000 .
2874.0 0.0 -784250.37500 .
2877.0 0.0 -760988.50000 .
2909.0 0.0 -738362.18750 .
2822.0 0.0 -716353.00000 .
2745.0 0.0 -694947.56250 .
2819.0 0.0 -674131.25000 .
2929.0 0.0 -653886.00000 .
2727.0 0.0 -634200.68750 .
2780.0 0.0 -615058.62500 .
2735.0 0.0 -596448.06250 .
2684.0 0.0 -578355.43750 .
2607.0 0.0 -560764.81250 .
2717.0 0.0 -543666.56250 .
2442.0 0.0 -527046.31250 .
2597.0 0.0 -510892.28125 .
2531.0 0.0 -495193.18750 .
2508.0 0.0 -479935.46875 .
2568.0 0.0 -465109.81250 .
2524.0 0.0 -450703.15625 .
2619.0 0.0 -436705.71875 .
2457.0 0.0 -423107.68750 .
2546.0 0.0 -409896.37500 .
2444.0 0.0 -397063.84375 .
2488.0 0.0 -384598.28125 .
2433.0 0.0 -372491.50000 .
2373.0 0.0 -360734.31250 .
2344.0 0.0 -349315.75000 .
2283.0 0.0 -338228.40625 .
2310.0 0.0 -327462.50000 .
2287.0 0.0 -317010.21875 .
2277.0 0.0 -306863.59375 .
2385.0 0.0 -297013.00000 .
2280.0 0.0 -287451.81250 .
2295.0 0.0 -278171.00000 .
2265.0 0.0 -269164.28125 .
2234.0 0.0 -260424.46875 .
2231.0 0.0 -251942.81250 .
2165.0 0.0 -243713.93750 .
2243.0 0.0 -235729.60938 .
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208.0 . . .
