#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/61/1516199.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_1516199
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                   6.27205(7)
_cell_length_b                   6.27205
_cell_length_c                   7.41472(18)
_cell_volume                     291.685(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                     2011-07-21T08:57|90|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           2011-07-21T08:57:23
_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:    521.734     2:   -335.109     3:    30.4548     4:    80.1578    
      5:   -76.0026     6:  -0.642775     7:    70.4356     8:   -77.9552    
      9:    34.9745    10:    10.7293    11:   -30.7599    12:    25.6939    
     13:   -6.72704    14:   -8.85755    15:    3.46097    16:    1.27359    
     17:   -2.81968    18:   3.021010E-0219:   6.043280E-0220:    1.31226    
     21:   -5.71866    22:    1.96563    23:   -1.09700    24:   -1.95496    
     25:    2.39172    26:   -1.77194    27:   -1.64261    28:    2.64759    
     29:   -2.60365    30:    1.46470    
;
_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        0.0433
_pd_proc_ls_prof_wR_expected     0.0406
_pd_proc_ls_prof_wR_factor       0.0562
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.14748
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.097
_reflns_d_resolution_low         7.415
_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            363K.cif
_cod_data_source_block           90_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        291.685(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516199
#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 0.1204(9) 2
C C(1) 0.25 0.3326(6) 0.29253(32) 0.25 Uiso 0.0707(16) 8
N N 0.25 0.25 0.10734(28) 1.0 Uiso 0.0707(16) 2
C C(2) 0.25 0.1491(5) 0.43087(27) 0.25 Uiso 0.0707(16) 8
C C(3) 0.25 0.25 0.6225(4) 1.0 Uiso 0.0707(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 75.55(9) 2_555 1_555 n
C(1) C(1) C(2) 58.14(8) 2_555 1_555 n
C(1) C(1) C(2) 93.54(15) 2_555 2_555 n
C(1) C(1) C(2) 94.51(19) 2_555 3_555 n
C(1) C(1) C(2) 51.66(14) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.33(14) 3_555 1_555 n
C(1) C(1) C(2) 41.71(15) 3_555 1_555 n
C(1) C(1) C(2) 66.74(15) 3_555 2_555 n
C(1) C(1) C(2) 96.38(27) 3_555 3_555 n
C(1) C(1) C(2) 66.74(15) 3_555 4_555 n
C(1) C(1) N 75.55(9) 4_555 1_555 n
C(1) C(1) C(2) 58.14(8) 4_555 1_555 n
C(1) C(1) C(2) 51.66(14) 4_555 2_555 n
C(1) C(1) C(2) 94.51(19) 4_555 3_555 n
C(1) C(1) C(2) 93.54(15) 4_555 4_555 n
N C(1) C(2) 111.05(24) 1_555 1_555 n
N C(1) C(2) 126.32(23) 1_555 2_555 n
N C(1) C(2) 165.7(4) 1_555 3_555 n
N C(1) C(2) 126.32(23) 1_555 4_555 n
C(2) C(1) C(2) 35.40(16) 1_555 2_555 n
C(2) C(1) C(2) 54.66(30) 1_555 3_555 n
C(2) C(1) C(2) 35.40(16) 1_555 4_555 n
C(2) C(1) C(2) 42.84(23) 2_555 3_555 n
C(2) C(1) C(2) 57.67(28) 2_555 4_555 n
C(2) C(1) C(2) 42.84(23) 3_555 4_555 n
C(1) N C(1) 28.90(19) 1_555 2_555 n
C(1) N C(1) 41.34(27) 1_555 3_555 n
C(1) N C(1) 28.90(19) 1_555 4_555 n
C(1) N C(1) 28.90(19) 2_555 3_555 n
C(1) N C(1) 41.34(27) 2_555 4_555 n
C(1) N C(1) 28.90(19) 3_555 4_555 n
C(1) C(2) C(1) 28.32(17) 1_555 2_555 n
C(1) C(2) C(1) 41.91(31) 1_555 3_555 n
C(1) C(2) C(1) 28.32(17) 1_555 4_555 n
C(1) C(2) C(2) 58.14(8) 1_555 2_555 n
C(1) C(2) C(2) 41.71(15) 1_555 3_555 n
C(1) C(2) C(2) 58.14(8) 1_555 4_555 n
C(1) C(2) C(3) 107.71(22) 1_555 1_555 n
C(1) C(2) C(1) 33.83(24) 2_555 3_555 n
C(1) C(2) C(1) 46.52(30) 2_555 4_555 n
C(1) C(2) C(2) 86.46(15) 2_555 2_555 n
C(1) C(2) C(2) 61.16(14) 2_555 3_555 n
C(1) C(2) C(2) 51.66(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) 33.83(24) 3_555 4_555 n
C(1) C(2) C(2) 85.49(19) 3_555 2_555 n
C(1) C(2) C(2) 83.62(27) 3_555 3_555 n
C(1) C(2) C(2) 85.49(19) 3_555 4_555 n
C(1) C(2) C(3) 149.6(4) 3_555 1_555 n
C(1) C(2) C(2) 51.66(14) 4_555 2_555 n
C(1) C(2) C(2) 61.16(14) 4_555 3_555 n
C(1) C(2) C(2) 86.46(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) 73.28(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) 65.99(12) 3_555 1_555 n
C(2) C(2) C(3) 73.28(8) 4_555 1_555 n
C(2) C(3) C(2) 33.44(16) 1_555 2_555 n
C(2) C(3) C(2) 48.01(24) 1_555 3_555 n
C(2) C(3) C(2) 33.44(16) 1_555 4_555 n
C(2) C(3) C(2) 33.44(16) 2_555 3_555 n
C(2) C(3) C(2) 48.01(24) 2_555 4_555 n
C(2) C(3) C(2) 33.44(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) 0.733(5) 2_555 n
C(1) C(1) 1.036(7) 3_555 n
C(1) C(1) 0.733(5) 4_555 n
C(1) N 1.4676(32) 1_555 n
C(1) C(2) 1.541(4) 1_555 n
C(1) C(2) 1.3118(32) 2_555 n
C(1) C(2) 1.0321(31) 3_555 n
C(1) C(2) 1.3118(32) 4_555 n
N C(1) 1.4676(32) 1_555 n
N C(1) 1.4676(32) 2_555 n
N C(1) 1.4676(32) 3_555 n
N C(1) 1.4676(32) 4_555 n
C(2) C(1) 1.541(4) 1_555 n
C(2) C(1) 1.3118(32) 2_555 n
C(2) C(1) 1.0321(31) 3_555 n
C(2) C(1) 1.3118(32) 4_555 n
C(2) C(2) 0.895(5) 2_555 n
C(2) C(2) 1.265(6) 3_555 n
C(2) C(2) 0.895(5) 4_555 n
C(2) C(3) 1.5551(33) 1_555 n
C(3) C(2) 1.5551(33) 1_555 n
C(3) C(2) 1.5551(33) 2_555 n
C(3) C(2) 1.5551(33) 3_555 n
C(3) C(2) 1.5551(33) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21640.0 0.0 -41452860.00000 .
20626.0 0.0 -40421260.00000 .
20202.0 0.0 -39413680.00000 .
19302.0 0.0 -38429548.00000 .
18976.0 0.0 -37468388.00000 .
18181.0 0.0 -36529680.00000 .
17384.0 0.0 -35612968.00000 .
16822.0 0.0 -34717744.00000 .
16402.0 0.0 -33843540.00000 .
15759.0 0.0 -32989910.00000 .
15153.0 0.0 -32156392.00000 .
14688.0 0.0 -31342528.00000 .
14296.0 0.0 -30547912.00000 .
13519.0 0.0 -29772124.00000 .
13608.0 0.0 -29014708.00000 .
13140.0 0.0 -28275294.00000 .
12543.0 0.0 -27553458.00000 .
12355.0 0.0 -26848862.00000 .
11846.0 0.0 -26161064.00000 .
11390.0 0.0 -25489714.00000 .
11346.0 0.0 -24834438.00000 .
10859.0 0.0 -24194882.00000 .
10631.0 0.0 -23570704.00000 .
10332.0 0.0 -22961538.00000 .
9830.0 0.0 -22367066.00000 .
9642.0 0.0 -21786958.00000 .
9356.0 0.0 -21220866.00000 .
9249.0 0.0 -20668504.00000 .
9039.0 0.0 -20129556.00000 .
8790.0 0.0 -19603710.00000 .
8717.0 0.0 -19090674.00000 .
8412.0 0.0 -18590144.00000 .
8063.0 0.0 -18101864.00000 .
8030.0 0.0 -17625536.00000 .
7887.0 0.0 -17160888.00000 .
7576.0 0.0 -16707661.00000 .
7437.0 0.0 -16265582.00000 .
7430.0 0.0 -15834405.00000 .
7092.0 0.0 -15413880.00000 .
7065.0 0.0 -15003758.00000 .
6999.0 0.0 -14603794.00000 .
6761.0 0.0 -14213767.00000 .
6512.0 0.0 -13833441.00000 .
6474.0 0.0 -13462590.00000 .
6247.0 0.0 -13101005.00000 .
6206.0 0.0 -12748453.00000 .
6016.0 0.0 -12404740.00000 .
5878.0 0.0 -12069651.00000 .
5734.0 0.0 -11742982.00000 .
5787.0 0.0 -11424546.00000 .
5620.0 0.0 -11114150.00000 .
5542.0 0.0 -10811590.00000 .
5324.0 0.0 -10516698.00000 .
5293.0 0.0 -10229298.00000 .
5384.0 0.0 -9949197.00000 .
5070.0 0.0 -9676224.00000 .
5080.0 0.0 -9410217.00000 .
4909.0 0.0 -9151022.00000 .
5049.0 0.0 -8898450.00000 .
4772.0 0.0 -8652366.00000 .
4816.0 0.0 -8412605.00000 .
4767.0 0.0 -8179025.00000 .
4640.0 0.0 -7951467.00000 .
4748.0 0.0 -7729793.50000 .
4441.0 0.0 -7513862.00000 .
4502.0 0.0 -7303538.50000 .
4377.0 0.0 -7098678.50000 .
4392.0 0.0 -6899158.00000 .
4417.0 0.0 -6704843.50000 .
4344.0 0.0 -6515618.00000 .
4207.0 0.0 -6331340.50000 .
4141.0 0.0 -6151905.00000 .
4237.0 0.0 -5977192.00000 .
4061.0 0.0 -5807088.50000 .
4008.0 0.0 -5641475.00000 .
3920.0 0.0 -5480241.50000 .
3821.0 0.0 -5323285.00000 .
3914.0 0.0 -5170499.50000 .
3848.0 0.0 -5021778.00000 .
3841.0 0.0 -4877027.00000 .
3666.0 0.0 -4736145.00000 .
3578.0 0.0 -4599035.00000 .
3636.0 0.0 -4465608.00000 .
3559.0 0.0 -4335765.50000 .
3547.0 0.0 -4209424.50000 .
3599.0 0.0 -4086495.75000 .
3472.0 0.0 -3966890.00000 .
3335.0 0.0 -3850532.75000 .
3278.0 0.0 -3737335.50000 .
3348.0 0.0 -3627219.50000 .
3361.0 0.0 -3520106.75000 .
3257.0 0.0 -3415922.25000 .
3358.0 0.0 -3314596.75000 .
3185.0 0.0 -3216053.75000 .
3247.0 0.0 -3120219.75000 .
3143.0 0.0 -3027027.75000 .
3267.0 0.0 -2936414.75000 .
3135.0 0.0 -2848307.00000 .
3185.0 0.0 -2762647.50000 .
3086.0 0.0 -2679372.75000 .
3154.0 0.0 -2598416.00000 .
3075.0 0.0 -2519722.50000 .
3023.0 0.0 -2443228.50000 .
3068.0 0.0 -2368886.00000 .
3011.0 0.0 -2296636.75000 .
3024.0 0.0 -2226416.25000 .
2915.0 0.0 -2158184.50000 .
2940.0 0.0 -2091880.25000 .
2830.0 0.0 -2027459.62500 .
2856.0 0.0 -1964872.87500 .
2778.0 0.0 -1904067.25000 .
2753.0 0.0 -1845001.62500 .
2804.0 0.0 -1787623.37500 .
2752.0 0.0 -1731893.87500 .
2780.0 0.0 -1677770.50000 .
2733.0 0.0 -1625202.62500 .
2646.0 0.0 -1574157.25000 .
2646.0 0.0 -1524587.75000 .
2612.0 0.0 -1476459.62500 .
2514.0 0.0 -1429734.12500 .
2618.0 0.0 -1384367.00000 .
2575.0 0.0 -1340329.62500 .
2589.0 0.0 -1297581.75000 .
2635.0 0.0 -1256090.12500 .
2480.0 0.0 -1215822.12500 .
2471.0 0.0 -1176740.12500 .
2400.0 0.0 -1138817.50000 .
2565.0 0.0 -1102017.37500 .
2502.0 0.0 -1066312.25000 .
2431.0 0.0 -1031674.25000 .
2471.0 0.0 -998068.31250 .
2288.0 0.0 -965471.50000 .
2381.0 0.0 -933851.31250 .
2315.0 0.0 -903184.43750 .
2308.0 0.0 -873445.12500 .
2319.0 0.0 -844603.37500 .
2337.0 0.0 -816638.00000 .
2315.0 0.0 -789522.00000 .
2265.0 0.0 -763233.62500 .
2296.0 0.0 -737750.56250 .
2217.0 0.0 -713046.56250 .
2229.0 0.0 -689103.00000 .
2268.0 0.0 -665895.18750 .
2190.0 0.0 -643405.50000 .
2208.0 0.0 -621614.12500 .
2135.0 0.0 -600497.31250 .
2064.0 0.0 -580039.93750 .
2123.0 0.0 -560219.75000 .
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243.0 . . .
