#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516217.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_1516217
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                   6.24506(7)
_cell_length_b                   6.24506
_cell_length_c                   7.38479(19)
_cell_volume                     288.013(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|35|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           2011-07-21T08:53:08
_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:    512.836     2:   -364.492     3:    57.5962     4:    74.1677    
      5:   -69.6203     6:   0.457239     7:    65.0001     8:   -73.8759    
      9:    35.8124    10:    10.0063    11:   -29.0675    12:    25.2379    
     13:   -5.22711    14:   -7.94240    15:    2.61341    16:    1.26326    
     17:   -2.52023    18:   0.317343    19:   0.418087    20:    1.23755    
     21:   -4.80762    22:    2.56029    23:  -0.938942    24:   -1.53675    
     25:    3.11924    26:   -2.41587    27:   -1.61759    28:    2.15106    
     29:   -2.42004    30:  -0.554192    
;
_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        0.0451
_pd_proc_ls_prof_wR_expected     0.0413
_pd_proc_ls_prof_wR_factor       0.0613
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.50
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.16282
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.092
_reflns_d_resolution_low         7.385
_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            308K.cif
_cod_data_source_block           35_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        288.012(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516217
#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 0.1050(9) 2
C C(1) 0.25 0.3348(6) 0.29865(34) 0.25 Uiso 0.0622(16) 8
N N 0.25 0.25 0.11323(30) 1.0 Uiso 0.0622(16) 2
C C(2) 0.25 0.1500(6) 0.43723(29) 0.25 Uiso 0.0622(16) 8
C C(3) 0.25 0.25 0.6296(4) 1.0 Uiso 0.0622(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 75.23(10) 2_555 1_555 n
C(1) C(1) C(2) 58.06(9) 2_555 1_555 n
C(1) C(1) C(2) 92.95(16) 2_555 2_555 n
C(1) C(1) C(2) 93.76(20) 2_555 3_555 n
C(1) C(1) C(2) 51.49(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 68.86(14) 3_555 1_555 n
C(1) C(1) C(2) 41.57(16) 3_555 1_555 n
C(1) C(1) C(2) 66.18(16) 3_555 2_555 n
C(1) C(1) C(2) 95.32(28) 3_555 3_555 n
C(1) C(1) C(2) 66.18(16) 3_555 4_555 n
C(1) C(1) N 75.23(10) 4_555 1_555 n
C(1) C(1) C(2) 58.06(9) 4_555 1_555 n
C(1) C(1) C(2) 51.49(15) 4_555 2_555 n
C(1) C(1) C(2) 93.76(20) 4_555 3_555 n
C(1) C(1) C(2) 92.95(16) 4_555 4_555 n
N C(1) C(2) 110.43(26) 1_555 1_555 n
N C(1) C(2) 125.64(25) 1_555 2_555 n
N C(1) C(2) 164.2(4) 1_555 3_555 n
N C(1) C(2) 125.64(25) 1_555 4_555 n
C(2) C(1) C(2) 34.89(17) 1_555 2_555 n
C(2) C(1) C(2) 53.76(32) 1_555 3_555 n
C(2) C(1) C(2) 34.89(17) 1_555 4_555 n
C(2) C(1) C(2) 42.27(24) 2_555 3_555 n
C(2) C(1) C(2) 56.93(30) 2_555 4_555 n
C(2) C(1) C(2) 42.27(24) 3_555 4_555 n
C(1) N C(1) 29.54(20) 1_555 2_555 n
C(1) N C(1) 42.27(29) 1_555 3_555 n
C(1) N C(1) 29.54(20) 1_555 4_555 n
C(1) N C(1) 29.54(20) 2_555 3_555 n
C(1) N C(1) 42.27(29) 2_555 4_555 n
C(1) N C(1) 29.54(20) 3_555 4_555 n
C(1) C(2) C(1) 28.99(19) 1_555 2_555 n
C(1) C(2) C(1) 43.11(33) 1_555 3_555 n
C(1) C(2) C(1) 28.99(19) 1_555 4_555 n
C(1) C(2) C(2) 58.06(9) 1_555 2_555 n
C(1) C(2) C(2) 41.57(16) 1_555 3_555 n
C(1) C(2) C(2) 58.06(9) 1_555 4_555 n
C(1) C(2) C(3) 107.83(24) 1_555 1_555 n
C(1) C(2) C(1) 34.75(26) 2_555 3_555 n
C(1) C(2) C(1) 47.64(32) 2_555 4_555 n
C(1) C(2) C(2) 87.05(16) 2_555 2_555 n
C(1) C(2) C(2) 61.53(15) 2_555 3_555 n
C(1) C(2) C(2) 51.49(15) 2_555 4_555 n
C(1) C(2) C(3) 121.53(24) 2_555 1_555 n
C(1) C(2) C(1) 34.75(26) 3_555 4_555 n
C(1) C(2) C(2) 86.24(20) 3_555 2_555 n
C(1) C(2) C(2) 84.68(28) 3_555 3_555 n
C(1) C(2) C(2) 86.24(20) 3_555 4_555 n
C(1) C(2) C(3) 150.9(4) 3_555 1_555 n
C(1) C(2) C(2) 51.49(15) 4_555 2_555 n
C(1) C(2) C(2) 61.53(15) 4_555 3_555 n
C(1) C(2) C(2) 87.05(16) 4_555 4_555 n
C(1) C(2) C(3) 121.53(24) 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) 73.47(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) 66.27(13) 3_555 1_555 n
C(2) C(2) C(3) 73.47(9) 4_555 1_555 n
C(2) C(3) C(2) 33.07(17) 1_555 2_555 n
C(2) C(3) C(2) 47.47(26) 1_555 3_555 n
C(2) C(3) C(2) 33.07(17) 1_555 4_555 n
C(2) C(3) C(2) 33.07(17) 2_555 3_555 n
C(2) C(3) C(2) 47.47(26) 2_555 4_555 n
C(2) C(3) C(2) 33.07(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) 0.749(5) 2_555 n
C(1) C(1) 1.059(7) 3_555 n
C(1) C(1) 0.749(5) 4_555 n
C(1) N 1.4681(34) 1_555 n
C(1) C(2) 1.542(4) 1_555 n
C(1) C(2) 1.3107(34) 2_555 n
C(1) C(2) 1.0278(33) 3_555 n
C(1) C(2) 1.3107(34) 4_555 n
N C(1) 1.4681(34) 1_555 n
N C(1) 1.4681(34) 2_555 n
N C(1) 1.4681(34) 3_555 n
N C(1) 1.4681(34) 4_555 n
C(2) C(1) 1.542(4) 1_555 n
C(2) C(1) 1.3107(34) 2_555 n
C(2) C(1) 1.0278(33) 3_555 n
C(2) C(1) 1.3107(34) 4_555 n
C(2) C(2) 0.883(5) 2_555 n
C(2) C(2) 1.249(7) 3_555 n
C(2) C(2) 0.883(5) 4_555 n
C(2) C(3) 1.552(4) 1_555 n
C(3) C(2) 1.552(4) 1_555 n
C(3) C(2) 1.552(4) 2_555 n
C(3) C(2) 1.552(4) 3_555 n
C(3) C(2) 1.552(4) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
22045.0 0.0 -15160811.00000 .
20938.0 0.0 -14793207.00000 .
20362.0 0.0 -14433911.00000 .
19567.0 0.0 -14082730.00000 .
18884.0 0.0 -13739502.00000 .
18561.0 0.0 -13404060.00000 .
17626.0 0.0 -13076246.00000 .
17218.0 0.0 -12755892.00000 .
16556.0 0.0 -12442838.00000 .
16022.0 0.0 -12136940.00000 .
15256.0 0.0 -11838038.00000 .
15050.0 0.0 -11545979.00000 .
14450.0 0.0 -11260627.00000 .
14067.0 0.0 -10981841.00000 .
13522.0 0.0 -10709465.00000 .
13289.0 0.0 -10443377.00000 .
13079.0 0.0 -10183432.00000 .
12504.0 0.0 -9929519.00000 .
12242.0 0.0 -9681484.00000 .
11670.0 0.0 -9439211.00000 .
11682.0 0.0 -9202574.00000 .
11210.0 0.0 -8971451.00000 .
10785.0 0.0 -8745726.00000 .
10648.0 0.0 -8525277.00000 .
10514.0 0.0 -8309994.50000 .
10086.0 0.0 -8099767.00000 .
9784.0 0.0 -7894474.00000 .
9650.0 0.0 -7694021.00000 .
9242.0 0.0 -7498297.50000 .
8872.0 0.0 -7307199.50000 .
8842.0 0.0 -7120626.00000 .
8561.0 0.0 -6938472.50000 .
8432.0 0.0 -6760652.50000 .
8317.0 0.0 -6587064.00000 .
8005.0 0.0 -6417613.50000 .
7706.0 0.0 -6252212.50000 .
7702.0 0.0 -6090767.00000 .
7509.0 0.0 -5933192.50000 .
7417.0 0.0 -5779402.50000 .
7244.0 0.0 -5629313.00000 .
7029.0 0.0 -5482838.00000 .
6978.0 0.0 -5339902.00000 .
6696.0 0.0 -5200424.50000 .
6553.0 0.0 -5064325.50000 .
6443.0 0.0 -4931534.50000 .
6332.0 0.0 -4801970.00000 .
6202.0 0.0 -4675566.00000 .
6312.0 0.0 -4552247.00000 .
6081.0 0.0 -4431943.00000 .
5914.0 0.0 -4314588.50000 .
5769.0 0.0 -4200117.00000 .
5636.0 0.0 -4088457.25000 .
5752.0 0.0 -3979551.75000 .
5489.0 0.0 -3873338.25000 .
5304.0 0.0 -3769749.75000 .
5338.0 0.0 -3668726.50000 .
5197.0 0.0 -3570212.75000 .
5156.0 0.0 -3474154.75000 .
5202.0 0.0 -3380485.50000 .
5024.0 0.0 -3289158.50000 .
4962.0 0.0 -3200115.75000 .
4972.0 0.0 -3113307.75000 .
4893.0 0.0 -3028678.75000 .
4764.0 0.0 -2946180.00000 .
4768.0 0.0 -2865762.50000 .
4560.0 0.0 -2787378.25000 .
4503.0 0.0 -2710977.00000 .
4539.0 0.0 -2636514.75000 .
4444.0 0.0 -2563944.50000 .
4439.0 0.0 -2493225.50000 .
4279.0 0.0 -2424307.50000 .
4311.0 0.0 -2357153.25000 .
4166.0 0.0 -2291720.25000 .
4234.0 0.0 -2227969.25000 .
4139.0 0.0 -2165857.50000 .
4182.0 0.0 -2105345.75000 .
4117.0 0.0 -2046398.00000 .
3990.0 0.0 -1988976.50000 .
4071.0 0.0 -1933043.00000 .
3873.0 0.0 -1878564.62500 .
3927.0 0.0 -1825505.12500 .
3811.0 0.0 -1773830.12500 .
3746.0 0.0 -1723507.50000 .
3824.0 0.0 -1674502.87500 .
3768.0 0.0 -1626785.75000 .
3607.0 0.0 -1580325.00000 .
3585.0 0.0 -1535088.12500 .
3572.0 0.0 -1491049.12500 .
3620.0 0.0 -1448175.87500 .
3541.0 0.0 -1406440.37500 .
3487.0 0.0 -1365814.37500 .
3348.0 0.0 -1326271.25000 .
3378.0 0.0 -1287786.12500 .
3438.0 0.0 -1250331.37500 .
3439.0 0.0 -1213880.62500 .
3284.0 0.0 -1178409.62500 .
3289.0 0.0 -1143896.00000 .
3323.0 0.0 -1110312.87500 .
3284.0 0.0 -1077639.75000 .
3229.0 0.0 -1045853.81250 .
3231.0 0.0 -1014930.75000 .
3302.0 0.0 -984850.87500 .
3140.0 0.0 -955591.06250 .
3076.0 0.0 -927134.00000 .
3097.0 0.0 -899458.56250 .
2998.0 0.0 -872541.25000 .
3057.0 0.0 -846367.50000 .
2880.0 0.0 -820915.25000 .
2957.0 0.0 -796168.31250 .
2943.0 0.0 -772108.75000 .
2970.0 0.0 -748717.31250 .
2908.0 0.0 -725978.93750 .
2846.0 0.0 -703874.50000 .
2827.0 0.0 -682389.75000 .
2921.0 0.0 -661509.37500 .
2850.0 0.0 -641214.56250 .
2830.0 0.0 -621493.43750 .
2783.0 0.0 -602328.68750 .
2800.0 0.0 -583707.93750 .
2784.0 0.0 -565616.87500 .
2660.0 0.0 -548039.06250 .
2677.0 0.0 -530964.25000 .
2736.0 0.0 -514377.43750 .
2639.0 0.0 -498266.43750 .
2636.0 0.0 -482619.34375 .
2525.0 0.0 -467422.09375 .
2589.0 0.0 -452664.90625 .
2536.0 0.0 -438334.25000 .
2631.0 0.0 -424419.93750 .
2584.0 0.0 -410911.59375 .
2519.0 0.0 -397796.21875 .
2461.0 0.0 -385065.46875 .
2419.0 0.0 -372707.06250 .
2437.0 0.0 -360712.56250 .
2432.0 0.0 -349072.31250 .
2430.0 0.0 -337775.09375 .
2359.0 0.0 -326813.12500 .
2347.0 0.0 -316176.28125 .
2432.0 0.0 -305856.50000 .
2388.0 0.0 -295845.46875 .
2434.0 0.0 -286133.34375 .
2275.0 0.0 -276713.18750 .
2303.0 0.0 -267575.75000 .
2322.0 0.0 -258714.48438 .
2253.0 0.0 -250121.95313 .
2296.0 0.0 -241789.21875 .
2298.0 0.0 -233710.67188 .
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212.0 . . .
