#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516206.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_1516206
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                   6.26687(7)
_cell_length_b                   6.26687
_cell_length_c                   7.40789(18)
_cell_volume                     290.935(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                     2011-07-21T08:56|80|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           2011-07-21T08:56:50
_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:    521.109     2:   -340.326     3:    35.6440     4:    79.4765    
      5:   -73.5944     6:   -1.19471     7:    71.4033     8:   -77.4401    
      9:    36.1286    10:    9.88509    11:   -28.1239    12:    24.1098    
     13:   -5.09734    14:   -9.69166    15:    3.29513    16:   0.779220    
     17:   -1.25309    18:   -1.36130    19:    1.72659    20:    1.09527    
     21:   -4.30675    22:    2.50723    23:   -1.13648    24:  -0.993478    
     25:    3.83794    26:   -2.24091    27:  -0.484778    28:    2.49468    
     29:   -2.03181    30:    2.32725    
;
_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        0.0436
_pd_proc_ls_prof_wR_expected     0.0407
_pd_proc_ls_prof_wR_factor       0.0572
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.14588
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.096
_reflns_d_resolution_low         7.408
_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            353K.cif
_cod_data_source_block           80_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        290.935(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516206
#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 0.1157(9) 2
C C(1) 0.25 0.3325(6) 0.29318(32) 0.25 Uiso 0.0709(16) 8
N N 0.25 0.25 0.10767(28) 1.0 Uiso 0.0709(16) 2
C C(2) 0.25 0.1490(5) 0.43155(28) 0.25 Uiso 0.0709(16) 8
C C(3) 0.25 0.25 0.6233(4) 1.0 Uiso 0.0709(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 75.58(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) 93.59(15) 2_555 2_555 n
C(1) C(1) C(2) 94.56(19) 2_555 3_555 n
C(1) C(1) C(2) 51.66(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.38(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) 66.78(15) 3_555 2_555 n
C(1) C(1) C(2) 96.46(27) 3_555 3_555 n
C(1) C(1) C(2) 66.78(15) 3_555 4_555 n
C(1) C(1) N 75.58(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(15) 4_555 2_555 n
C(1) C(1) C(2) 94.56(19) 4_555 3_555 n
C(1) C(1) C(2) 93.59(15) 4_555 4_555 n
N C(1) C(2) 111.09(25) 1_555 1_555 n
N C(1) C(2) 126.37(23) 1_555 2_555 n
N C(1) C(2) 165.8(4) 1_555 3_555 n
N C(1) C(2) 126.37(23) 1_555 4_555 n
C(2) C(1) C(2) 35.45(17) 1_555 2_555 n
C(2) C(1) C(2) 54.75(30) 1_555 3_555 n
C(2) C(1) C(2) 35.45(17) 1_555 4_555 n
C(2) C(1) C(2) 42.90(23) 2_555 3_555 n
C(2) C(1) C(2) 57.75(29) 2_555 4_555 n
C(2) C(1) C(2) 42.90(23) 3_555 4_555 n
C(1) N C(1) 28.84(19) 1_555 2_555 n
C(1) N C(1) 41.23(28) 1_555 3_555 n
C(1) N C(1) 28.84(19) 1_555 4_555 n
C(1) N C(1) 28.84(19) 2_555 3_555 n
C(1) N C(1) 41.23(28) 2_555 4_555 n
C(1) N C(1) 28.84(19) 3_555 4_555 n
C(1) C(2) C(1) 28.27(18) 1_555 2_555 n
C(1) C(2) C(1) 41.83(31) 1_555 3_555 n
C(1) C(2) C(1) 28.27(18) 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) 107.69(23) 1_555 1_555 n
C(1) C(2) C(1) 33.77(25) 2_555 3_555 n
C(1) C(2) C(1) 46.45(31) 2_555 4_555 n
C(1) C(2) C(2) 86.41(15) 2_555 2_555 n
C(1) C(2) C(2) 61.13(14) 2_555 3_555 n
C(1) C(2) C(2) 51.66(15) 2_555 4_555 n
C(1) C(2) C(3) 121.17(22) 2_555 1_555 n
C(1) C(2) C(1) 33.77(25) 3_555 4_555 n
C(1) C(2) C(2) 85.44(19) 3_555 2_555 n
C(1) C(2) C(2) 83.54(27) 3_555 3_555 n
C(1) C(2) C(2) 85.44(19) 3_555 4_555 n
C(1) C(2) C(3) 149.5(4) 3_555 1_555 n
C(1) C(2) C(2) 51.66(15) 4_555 2_555 n
C(1) C(2) C(2) 61.13(14) 4_555 3_555 n
C(1) C(2) C(2) 86.41(15) 4_555 4_555 n
C(1) C(2) C(3) 121.17(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) 73.27(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) 65.98(12) 3_555 1_555 n
C(2) C(2) C(3) 73.27(8) 4_555 1_555 n
C(2) C(3) C(2) 33.46(16) 1_555 2_555 n
C(2) C(3) C(2) 48.05(24) 1_555 3_555 n
C(2) C(3) C(2) 33.46(16) 1_555 4_555 n
C(2) C(3) C(2) 33.46(16) 2_555 3_555 n
C(2) C(3) C(2) 48.05(24) 2_555 4_555 n
C(2) C(3) C(2) 33.46(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) 0.731(5) 2_555 n
C(1) C(1) 1.034(7) 3_555 n
C(1) C(1) 0.731(5) 4_555 n
C(1) N 1.4682(32) 1_555 n
C(1) C(2) 1.541(4) 1_555 n
C(1) C(2) 1.3110(32) 2_555 n
C(1) C(2) 1.0316(32) 3_555 n
C(1) C(2) 1.3110(32) 4_555 n
N C(1) 1.4682(32) 1_555 n
N C(1) 1.4682(32) 2_555 n
N C(1) 1.4682(32) 3_555 n
N C(1) 1.4682(32) 4_555 n
C(2) C(1) 1.541(4) 1_555 n
C(2) C(1) 1.3110(32) 2_555 n
C(2) C(1) 1.0316(32) 3_555 n
C(2) C(1) 1.3110(32) 4_555 n
C(2) C(2) 0.895(5) 2_555 n
C(2) C(2) 1.266(7) 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
21530.0 0.0 -43584912.00000 .
20356.0 0.0 -42484280.00000 .
20048.0 0.0 -41409648.00000 .
19266.0 0.0 -40360396.00000 .
18580.0 0.0 -39335992.00000 .
17983.0 0.0 -38335872.00000 .
17405.0 0.0 -37359536.00000 .
16956.0 0.0 -36406420.00000 .
16154.0 0.0 -35476016.00000 .
15767.0 0.0 -34567836.00000 .
15060.0 0.0 -33681368.00000 .
14680.0 0.0 -32816116.00000 .
14201.0 0.0 -31971634.00000 .
13868.0 0.0 -31147458.00000 .
13141.0 0.0 -30343090.00000 .
13225.0 0.0 -29558132.00000 .
12506.0 0.0 -28792112.00000 .
12281.0 0.0 -28044664.00000 .
11855.0 0.0 -27315304.00000 .
11796.0 0.0 -26603648.00000 .
11261.0 0.0 -25909292.00000 .
10852.0 0.0 -25231844.00000 .
10516.0 0.0 -24570932.00000 .
10308.0 0.0 -23926158.00000 .
9850.0 0.0 -23297174.00000 .
9631.0 0.0 -22683622.00000 .
9591.0 0.0 -22085120.00000 .
9078.0 0.0 -21501356.00000 .
8846.0 0.0 -20931986.00000 .
8797.0 0.0 -20376672.00000 .
8707.0 0.0 -19835094.00000 .
8300.0 0.0 -19306922.00000 .
7970.0 0.0 -18791876.00000 .
7998.0 0.0 -18289632.00000 .
7887.0 0.0 -17799896.00000 .
7521.0 0.0 -17322386.00000 .
7329.0 0.0 -16856804.00000 .
7227.0 0.0 -16402883.00000 .
7027.0 0.0 -15960351.00000 .
7002.0 0.0 -15528938.00000 .
6742.0 0.0 -15108380.00000 .
6628.0 0.0 -14698435.00000 .
6413.0 0.0 -14298847.00000 .
6314.0 0.0 -13909371.00000 .
6195.0 0.0 -13529781.00000 .
6169.0 0.0 -13159825.00000 .
6058.0 0.0 -12799292.00000 .
6027.0 0.0 -12447949.00000 .
5838.0 0.0 -12105577.00000 .
5704.0 0.0 -11771971.00000 .
5648.0 0.0 -11446922.00000 .
5374.0 0.0 -11130213.00000 .
5327.0 0.0 -10821659.00000 .
5387.0 0.0 -10521071.00000 .
5341.0 0.0 -10228240.00000 .
5221.0 0.0 -9942983.00000 .
5094.0 0.0 -9665124.00000 .
5025.0 0.0 -9394496.00000 .
4998.0 0.0 -9130896.00000 .
4798.0 0.0 -8874179.00000 .
4898.0 0.0 -8624166.00000 .
4677.0 0.0 -8380704.00000 .
4582.0 0.0 -8143622.50000 .
4666.0 0.0 -7912773.00000 .
4481.0 0.0 -7688002.50000 .
4433.0 0.0 -7469166.50000 .
4402.0 0.0 -7256109.50000 .
4429.0 0.0 -7048698.50000 .
4396.0 0.0 -6846790.00000 .
4212.0 0.0 -6650257.50000 .
4074.0 0.0 -6458951.00000 .
4211.0 0.0 -6272755.50000 .
3997.0 0.0 -6091543.50000 .
4038.0 0.0 -5915193.00000 .
4074.0 0.0 -5743576.50000 .
3967.0 0.0 -5576575.50000 .
3850.0 0.0 -5414080.50000 .
3876.0 0.0 -5255977.00000 .
3936.0 0.0 -5102151.50000 .
3804.0 0.0 -4952503.00000 .
3711.0 0.0 -4806923.00000 .
3756.0 0.0 -4665308.50000 .
3733.0 0.0 -4527563.50000 .
3593.0 0.0 -4393584.00000 .
3645.0 0.0 -4263279.50000 .
3558.0 0.0 -4136555.75000 .
3421.0 0.0 -4013318.00000 .
3444.0 0.0 -3893485.50000 .
3433.0 0.0 -3776964.75000 .
3322.0 0.0 -3663671.75000 .
3285.0 0.0 -3553523.25000 .
3245.0 0.0 -3446439.00000 .
3382.0 0.0 -3342345.75000 .
3257.0 0.0 -3241161.75000 .
3272.0 0.0 -3142809.00000 .
3125.0 0.0 -3047216.50000 .
3108.0 0.0 -2954316.75000 .
3147.0 0.0 -2864031.75000 .
3093.0 0.0 -2776300.75000 .
3175.0 0.0 -2691056.50000 .
3016.0 0.0 -2608228.25000 .
2977.0 0.0 -2527757.50000 .
3081.0 0.0 -2449577.00000 .
2939.0 0.0 -2373635.75000 .
2962.0 0.0 -2299872.00000 .
2890.0 0.0 -2228218.00000 .
2884.0 0.0 -2158630.50000 .
2856.0 0.0 -2091045.37500 .
2797.0 0.0 -2025416.00000 .
2974.0 0.0 -1961689.50000 .
2828.0 0.0 -1899810.62500 .
2743.0 0.0 -1839735.62500 .
2749.0 0.0 -1781409.12500 .
2689.0 0.0 -1724790.25000 .
2808.0 0.0 -1669834.00000 .
2684.0 0.0 -1616487.12500 .
2649.0 0.0 -1564714.87500 .
2695.0 0.0 -1514468.00000 .
2658.0 0.0 -1465710.37500 .
2689.0 0.0 -1418400.75000 .
2657.0 0.0 -1372493.25000 .
2590.0 0.0 -1327957.25000 .
2529.0 0.0 -1284750.75000 .
2515.0 0.0 -1242838.62500 .
2527.0 0.0 -1202186.75000 .
2536.0 0.0 -1162755.75000 .
2423.0 0.0 -1124517.25000 .
2491.0 0.0 -1087433.12500 .
2478.0 0.0 -1051474.25000 .
2472.0 0.0 -1016611.50000 .
2295.0 0.0 -982808.18750 .
2387.0 0.0 -950040.25000 .
2307.0 0.0 -918273.75000 .
2343.0 0.0 -887484.31250 .
2385.0 0.0 -857644.93750 .
2319.0 0.0 -828724.50000 .
2355.0 0.0 -800700.68750 .
2326.0 0.0 -773545.43750 .
2327.0 0.0 -747236.06250 .
2304.0 0.0 -721749.12500 .
2261.0 0.0 -697057.56250 .
2227.0 0.0 -673141.81250 .
2209.0 0.0 -649976.31250 .
2236.0 0.0 -627542.62500 .
2203.0 0.0 -605820.00000 .
2112.0 0.0 -584784.12500 .
2204.0 0.0 -564418.93750 .
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246.0 . . .
