#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516208.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_1516208
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             2011-07-21T08:56
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-21T08:56  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                   6.25958(7)
_cell_length_b                   6.25958
_cell_length_c                   7.39974(18)
_cell_volume                     289.939(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                     2011-07-21T08:56|65|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           2011-07-21T08:56:05
_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:    517.439     2:   -349.777     3:    43.0859     4:    77.0965    
      5:   -72.5183     6:   -2.27077     7:    69.0787     8:   -78.1049    
      9:    34.6091    10:    10.0284    11:   -30.3228    12:    24.1733    
     13:   -6.83233    14:   -8.22949    15:    1.83447    16:    1.27781    
     17:   -3.63415    18:  -0.537933    19:   0.682563    20:  -0.228117    
     21:   -4.71262    22:    1.19540    23:  -0.496280    24:   -3.16228    
     25:    3.29391    26:   -3.85735    27:  -9.044900E-0228:    1.31445    
     29:   -1.29224    30:   0.481997    
;
_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        0.0445
_pd_proc_ls_prof_wR_expected     0.0409
_pd_proc_ls_prof_wR_factor       0.0588
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.45
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.14841
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.094
_reflns_d_resolution_low         7.400
_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            338K.cif
_cod_data_source_block           65_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        289.939(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516208
#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 0.1152(9) 2
C C(1) 0.25 0.3332(6) 0.29578(33) 0.25 Uiso 0.0659(16) 8
N N 0.25 0.25 0.11040(29) 1.0 Uiso 0.0659(16) 2
C C(2) 0.25 0.1495(5) 0.43453(28) 0.25 Uiso 0.0659(16) 8
C C(3) 0.25 0.25 0.6267(4) 1.0 Uiso 0.0659(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 75.47(10) 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) 93.35(15) 2_555 2_555 n
C(1) C(1) C(2) 94.25(19) 2_555 3_555 n
C(1) C(1) C(2) 51.71(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.22(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) 66.62(16) 3_555 2_555 n
C(1) C(1) C(2) 96.02(27) 3_555 3_555 n
C(1) C(1) C(2) 66.62(16) 3_555 4_555 n
C(1) C(1) N 75.47(10) 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) 51.71(15) 4_555 2_555 n
C(1) C(1) C(2) 94.25(19) 4_555 3_555 n
C(1) C(1) C(2) 93.35(15) 4_555 4_555 n
N C(1) C(2) 110.99(25) 1_555 1_555 n
N C(1) C(2) 126.23(24) 1_555 2_555 n
N C(1) C(2) 165.2(4) 1_555 3_555 n
N C(1) C(2) 126.23(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) 54.25(31) 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) 42.54(23) 2_555 3_555 n
C(2) C(1) C(2) 57.30(29) 2_555 4_555 n
C(2) C(1) C(2) 42.54(23) 3_555 4_555 n
C(1) N C(1) 29.06(19) 1_555 2_555 n
C(1) N C(1) 41.56(28) 1_555 3_555 n
C(1) N C(1) 29.06(19) 1_555 4_555 n
C(1) N C(1) 29.06(19) 2_555 3_555 n
C(1) N C(1) 41.56(28) 2_555 4_555 n
C(1) N C(1) 29.06(19) 3_555 4_555 n
C(1) C(2) C(1) 28.48(18) 1_555 2_555 n
C(1) C(2) C(1) 42.21(32) 1_555 3_555 n
C(1) C(2) C(1) 28.48(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) 107.91(23) 1_555 1_555 n
C(1) C(2) C(1) 34.04(25) 2_555 3_555 n
C(1) C(2) C(1) 46.76(31) 2_555 4_555 n
C(1) C(2) C(2) 86.65(15) 2_555 2_555 n
C(1) C(2) C(2) 61.35(15) 2_555 3_555 n
C(1) C(2) C(2) 51.71(15) 2_555 4_555 n
C(1) C(2) C(3) 121.46(23) 2_555 1_555 n
C(1) C(2) C(1) 34.04(25) 3_555 4_555 n
C(1) C(2) C(2) 85.75(19) 3_555 2_555 n
C(1) C(2) C(2) 83.98(27) 3_555 3_555 n
C(1) C(2) C(2) 85.75(19) 3_555 4_555 n
C(1) C(2) C(3) 150.1(4) 3_555 1_555 n
C(1) C(2) C(2) 51.71(15) 4_555 2_555 n
C(1) C(2) C(2) 61.35(15) 4_555 3_555 n
C(1) C(2) C(2) 86.65(15) 4_555 4_555 n
C(1) C(2) C(3) 121.46(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) 73.38(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) 66.14(12) 3_555 1_555 n
C(2) C(2) C(3) 73.38(8) 4_555 1_555 n
C(2) C(3) C(2) 33.24(17) 1_555 2_555 n
C(2) C(3) C(2) 47.72(25) 1_555 3_555 n
C(2) C(3) C(2) 33.24(17) 1_555 4_555 n
C(2) C(3) C(2) 33.24(17) 2_555 3_555 n
C(2) C(3) C(2) 47.72(25) 2_555 4_555 n
C(2) C(3) C(2) 33.24(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) 0.736(5) 2_555 n
C(1) C(1) 1.041(7) 3_555 n
C(1) C(1) 0.736(5) 4_555 n
C(1) N 1.4672(33) 1_555 n
C(1) C(2) 1.541(4) 1_555 n
C(1) C(2) 1.3117(33) 2_555 n
C(1) C(2) 1.0324(32) 3_555 n
C(1) C(2) 1.3117(33) 4_555 n
N C(1) 1.4672(33) 1_555 n
N C(1) 1.4672(33) 2_555 n
N C(1) 1.4672(33) 3_555 n
N C(1) 1.4672(33) 4_555 n
C(2) C(1) 1.541(4) 1_555 n
C(2) C(1) 1.3117(33) 2_555 n
C(2) C(1) 1.0324(32) 3_555 n
C(2) C(1) 1.3117(33) 4_555 n
C(2) C(2) 0.889(5) 2_555 n
C(2) C(2) 1.258(7) 3_555 n
C(2) C(2) 0.889(5) 4_555 n
C(2) C(3) 1.5548(34) 1_555 n
C(3) C(2) 1.5548(34) 1_555 n
C(3) C(2) 1.5548(34) 2_555 n
C(3) C(2) 1.5548(34) 3_555 n
C(3) C(2) 1.5548(34) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21607.0 0.0 -11356551.00000 .
20647.0 0.0 -11056669.00000 .
19997.0 0.0 -10764146.00000 .
19052.0 0.0 -10478798.00000 .
18433.0 0.0 -10200470.00000 .
17850.0 0.0 -9928999.00000 .
17300.0 0.0 -9664238.00000 .
16853.0 0.0 -9406023.00000 .
15993.0 0.0 -9154207.00000 .
15847.0 0.0 -8908646.00000 .
15159.0 0.0 -8669195.00000 .
14748.0 0.0 -8435705.00000 .
14268.0 0.0 -8208049.50000 .
13785.0 0.0 -7986093.50000 .
13562.0 0.0 -7769693.00000 .
13074.0 0.0 -7558730.50000 .
12769.0 0.0 -7353071.50000 .
12392.0 0.0 -7152607.00000 .
11997.0 0.0 -6957200.50000 .
11681.0 0.0 -6766738.50000 .
11320.0 0.0 -6581105.00000 .
10906.0 0.0 -6400187.00000 .
10383.0 0.0 -6223876.00000 .
10327.0 0.0 -6052059.00000 .
10023.0 0.0 -5884634.00000 .
9794.0 0.0 -5721499.00000 .
9454.0 0.0 -5562542.00000 .
9081.0 0.0 -5407675.50000 .
8933.0 0.0 -5256799.00000 .
9024.0 0.0 -5109816.00000 .
8685.0 0.0 -4966633.50000 .
8353.0 0.0 -4827159.00000 .
8249.0 0.0 -4691310.00000 .
8002.0 0.0 -4558994.50000 .
7742.0 0.0 -4430128.50000 .
7509.0 0.0 -4304630.00000 .
7594.0 0.0 -4182415.00000 .
7178.0 0.0 -4063406.75000 .
7016.0 0.0 -3947527.50000 .
6814.0 0.0 -3834700.50000 .
6759.0 0.0 -3724849.75000 .
6637.0 0.0 -3617906.00000 .
6515.0 0.0 -3513797.75000 .
6355.0 0.0 -3412453.75000 .
6215.0 0.0 -3313810.00000 .
6199.0 0.0 -3217795.25000 .
6046.0 0.0 -3124349.25000 .
6078.0 0.0 -3033406.00000 .
5823.0 0.0 -2944903.50000 .
5792.0 0.0 -2858783.25000 .
5551.0 0.0 -2774986.25000 .
5323.0 0.0 -2693451.25000 .
5518.0 0.0 -2614125.25000 .
5470.0 0.0 -2536955.50000 .
5345.0 0.0 -2461882.75000 .
5164.0 0.0 -2388855.50000 .
5091.0 0.0 -2317823.50000 .
5217.0 0.0 -2248740.50000 .
5002.0 0.0 -2181549.25000 .
4749.0 0.0 -2116208.25000 .
4833.0 0.0 -2052668.12500 .
4765.0 0.0 -1990885.25000 .
4729.0 0.0 -1930812.00000 .
4659.0 0.0 -1872406.62500 .
4515.0 0.0 -1815626.87500 .
4472.0 0.0 -1760431.25000 .
4458.0 0.0 -1706777.00000 .
4424.0 0.0 -1654627.00000 .
4291.0 0.0 -1603940.62500 .
4238.0 0.0 -1554683.12500 .
4234.0 0.0 -1506812.75000 .
4132.0 0.0 -1460297.25000 .
4094.0 0.0 -1415101.25000 .
4075.0 0.0 -1371190.37500 .
3895.0 0.0 -1328529.75000 .
4056.0 0.0 -1287086.75000 .
3987.0 0.0 -1246830.50000 .
3974.0 0.0 -1207729.62500 .
3850.0 0.0 -1169752.50000 .
3867.0 0.0 -1132871.37500 .
3814.0 0.0 -1097056.37500 .
3716.0 0.0 -1062278.87500 .
3797.0 0.0 -1028512.50000 .
3689.0 0.0 -995728.75000 .
3573.0 0.0 -963902.68750 .
3642.0 0.0 -933008.50000 .
3474.0 0.0 -903020.06250 .
3370.0 0.0 -873915.18750 .
3422.0 0.0 -845668.43750 .
3383.0 0.0 -818256.81250 .
3423.0 0.0 -791657.62500 .
3285.0 0.0 -765848.93750 .
3173.0 0.0 -740810.62500 .
3302.0 0.0 -716520.56250 .
3274.0 0.0 -692957.68750 .
3240.0 0.0 -670102.37500 .
3255.0 0.0 -647936.62500 .
3183.0 0.0 -626439.18750 .
3197.0 0.0 -605593.62500 .
3155.0 0.0 -585381.56250 .
3076.0 0.0 -565784.06250 .
3082.0 0.0 -546785.50000 .
3095.0 0.0 -528367.62500 .
2989.0 0.0 -510516.50000 .
2950.0 0.0 -493215.56250 .
2850.0 0.0 -476447.15625 .
2949.0 0.0 -460198.96875 .
2838.0 0.0 -444454.50000 .
2856.0 0.0 -429200.71875 .
2882.0 0.0 -414423.75000 .
2772.0 0.0 -400108.87500 .
2813.0 0.0 -386244.31250 .
2825.0 0.0 -372815.56250 .
2733.0 0.0 -359811.62500 .
2710.0 0.0 -347220.31250 .
2714.0 0.0 -335028.00000 .
2614.0 0.0 -323225.12500 .
2746.0 0.0 -311798.96875 .
2630.0 0.0 -300739.65625 .
2615.0 0.0 -290036.46875 .
2596.0 0.0 -279677.50000 .
2582.0 0.0 -269654.50000 .
2574.0 0.0 -259956.54688 .
2625.0 0.0 -250574.40625 .
2562.0 0.0 -241499.07813 .
2525.0 0.0 -232720.42188 .
2536.0 0.0 -224230.93750 .
2515.0 0.0 -216020.79688 .
2414.0 0.0 -208082.39063 .
2365.0 0.0 -200407.95313 .
2399.0 0.0 -192988.31250 .
2374.0 0.0 -185817.03125 .
2397.0 0.0 -178885.45313 .
2432.0 0.0 -172187.20313 .
2360.0 0.0 -165715.26563 .
2367.0 0.0 -159461.89063 .
2354.0 0.0 -153421.12500 .
2365.0 0.0 -147585.89063 .
2247.0 0.0 -141950.32813 .
2252.0 0.0 -136508.39063 .
2295.0 0.0 -131253.40625 .
2174.0 0.0 -126180.17969 .
2208.0 0.0 -121282.38281 .
2229.0 0.0 -116555.21094 .
2205.0 0.0 -111993.38281 .
2272.0 0.0 -107590.94531 .
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252.0 . . .
