#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516201.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_1516201
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             2011-07-21T08:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-21T08:58  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                   6.28481(7)
_cell_length_b                   6.28481
_cell_length_c                   7.43083(19)
_cell_volume                     293.509(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.81790
_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
2011-07-21T08:58|115|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           2011-07-21T08:58:46
_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:    523.067     2:   -329.930     3:    24.7159     4:    85.9284    
      5:   -77.0327     6:   0.468819     7:    71.1089     8:   -77.5057    
      9:    36.7464    10:    10.7351    11:   -29.6484    12:    25.5443    
     13:   -6.51032    14:   -9.11841    15:    4.10339    16:    1.63619    
     17:   -2.60995    18:  -0.747946    19:    2.43044    20:  -0.145227    
     21:   -3.24715    22:    2.48600    23:   0.901198    24:   -2.43041    
     25:    3.63022    26:   -1.65497    27:   0.493144    28:    1.50962    
     29:   -1.01666    30:    1.08331    
;
_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        0.0435
_pd_proc_ls_prof_wR_expected     0.0407
_pd_proc_ls_prof_wR_factor       0.0571
_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         0.15339
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.099
_reflns_d_resolution_low         7.431
_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            388K.cif
_cod_data_source_block           115_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        293.509(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516201
#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 0.1226(9) 2
C C(1) 0.25 0.3320(6) 0.28865(32) 0.25 Uiso 0.0820(17) 8
N N 0.25 0.25 0.10407(28) 1.0 Uiso 0.0820(17) 2
C C(2) 0.25 0.1481(5) 0.42598(28) 0.25 Uiso 0.0820(17) 8
C C(3) 0.25 0.25 0.6165(4) 1.0 Uiso 0.0820(17) 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 75.60(9) 2_555 1_555 n
C(1) C(1) C(2) 57.99(8) 2_555 1_555 n
C(1) C(1) C(2) 93.87(15) 2_555 2_555 n
C(1) C(1) C(2) 94.94(19) 2_555 3_555 n
C(1) C(1) C(2) 51.41(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.40(14) 3_555 1_555 n
C(1) C(1) C(2) 41.43(15) 3_555 1_555 n
C(1) C(1) C(2) 66.84(16) 3_555 2_555 n
C(1) C(1) C(2) 96.99(27) 3_555 3_555 n
C(1) C(1) C(2) 66.84(16) 3_555 4_555 n
C(1) C(1) N 75.60(9) 4_555 1_555 n
C(1) C(1) C(2) 57.99(8) 4_555 1_555 n
C(1) C(1) C(2) 51.41(15) 4_555 2_555 n
C(1) C(1) C(2) 94.94(19) 4_555 3_555 n
C(1) C(1) C(2) 93.87(15) 4_555 4_555 n
N C(1) C(2) 110.84(25) 1_555 1_555 n
N C(1) C(2) 126.19(23) 1_555 2_555 n
N C(1) C(2) 166.4(4) 1_555 3_555 n
N C(1) C(2) 126.19(23) 1_555 4_555 n
C(2) C(1) C(2) 35.89(17) 1_555 2_555 n
C(2) C(1) C(2) 55.56(31) 1_555 3_555 n
C(2) C(1) C(2) 35.89(17) 1_555 4_555 n
C(2) C(1) C(2) 43.53(23) 2_555 3_555 n
C(2) C(1) C(2) 58.53(29) 2_555 4_555 n
C(2) C(1) C(2) 43.53(23) 3_555 4_555 n
C(1) N C(1) 28.81(19) 1_555 2_555 n
C(1) N C(1) 41.19(28) 1_555 3_555 n
C(1) N C(1) 28.81(19) 1_555 4_555 n
C(1) N C(1) 28.81(19) 2_555 3_555 n
C(1) N C(1) 41.19(28) 2_555 4_555 n
C(1) N C(1) 28.81(19) 3_555 4_555 n
C(1) C(2) C(1) 28.14(18) 1_555 2_555 n
C(1) C(2) C(1) 41.57(31) 1_555 3_555 n
C(1) C(2) C(1) 28.14(18) 1_555 4_555 n
C(1) C(2) C(2) 57.99(8) 1_555 2_555 n
C(1) C(2) C(2) 41.43(15) 1_555 3_555 n
C(1) C(2) C(2) 57.99(8) 1_555 4_555 n
C(1) C(2) C(3) 107.09(23) 1_555 1_555 n
C(1) C(2) C(1) 33.65(25) 2_555 3_555 n
C(1) C(2) C(1) 46.32(31) 2_555 4_555 n
C(1) C(2) C(2) 86.13(15) 2_555 2_555 n
C(1) C(2) C(2) 60.73(14) 2_555 3_555 n
C(1) C(2) C(2) 51.41(15) 2_555 4_555 n
C(1) C(2) C(3) 120.52(23) 2_555 1_555 n
C(1) C(2) C(1) 33.65(25) 3_555 4_555 n
C(1) C(2) C(2) 85.06(19) 3_555 2_555 n
C(1) C(2) C(2) 83.01(27) 3_555 3_555 n
C(1) C(2) C(2) 85.06(19) 3_555 4_555 n
C(1) C(2) C(3) 148.7(4) 3_555 1_555 n
C(1) C(2) C(2) 51.41(15) 4_555 2_555 n
C(1) C(2) C(2) 60.73(14) 4_555 3_555 n
C(1) C(2) C(2) 86.13(15) 4_555 4_555 n
C(1) C(2) C(3) 120.52(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) 73.05(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) 65.65(12) 3_555 1_555 n
C(2) C(2) C(3) 73.05(8) 4_555 1_555 n
C(2) C(3) C(2) 33.90(16) 1_555 2_555 n
C(2) C(3) C(2) 48.69(24) 1_555 3_555 n
C(2) C(3) C(2) 33.90(16) 1_555 4_555 n
C(2) C(3) C(2) 33.90(16) 2_555 3_555 n
C(2) C(3) C(2) 48.69(24) 2_555 4_555 n
C(2) C(3) C(2) 33.90(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) 0.729(5) 2_555 n
C(1) C(1) 1.031(7) 3_555 n
C(1) C(1) 0.729(5) 4_555 n
C(1) N 1.4653(32) 1_555 n
C(1) C(2) 1.542(4) 1_555 n
C(1) C(2) 1.3105(33) 2_555 n
C(1) C(2) 1.0281(32) 3_555 n
C(1) C(2) 1.3105(33) 4_555 n
N C(1) 1.4653(32) 1_555 n
N C(1) 1.4653(32) 2_555 n
N C(1) 1.4653(32) 3_555 n
N C(1) 1.4653(32) 4_555 n
C(2) C(1) 1.542(4) 1_555 n
C(2) C(1) 1.3105(33) 2_555 n
C(2) C(1) 1.0281(32) 3_555 n
C(2) C(1) 1.3105(33) 4_555 n
C(2) C(2) 0.906(5) 2_555 n
C(2) C(2) 1.281(7) 3_555 n
C(2) C(2) 0.906(5) 4_555 n
C(2) C(3) 1.5541(34) 1_555 n
C(3) C(2) 1.5541(34) 1_555 n
C(3) C(2) 1.5541(34) 2_555 n
C(3) C(2) 1.5541(34) 3_555 n
C(3) C(2) 1.5541(34) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21479.0 0.0 -18025354.00000 .
20833.0 0.0 -17558716.00000 .
19871.0 0.0 -17103344.00000 .
19558.0 0.0 -16658965.00000 .
18604.0 0.0 -16225343.00000 .
18245.0 0.0 -15802230.00000 .
17483.0 0.0 -15389406.00000 .
16990.0 0.0 -14986620.00000 .
16247.0 0.0 -14593650.00000 .
15959.0 0.0 -14210280.00000 .
15286.0 0.0 -13836286.00000 .
14553.0 0.0 -13471449.00000 .
14211.0 0.0 -13115571.00000 .
13753.0 0.0 -12768450.00000 .
13535.0 0.0 -12429867.00000 .
13160.0 0.0 -12099644.00000 .
12643.0 0.0 -11777578.00000 .
12196.0 0.0 -11463504.00000 .
11851.0 0.0 -11157212.00000 .
11438.0 0.0 -10858533.00000 .
11027.0 0.0 -10567289.00000 .
10896.0 0.0 -10283309.00000 .
10519.0 0.0 -10006428.00000 .
10376.0 0.0 -9736474.00000 .
9998.0 0.0 -9473293.00000 .
9672.0 0.0 -9216729.00000 .
9522.0 0.0 -8966614.00000 .
9250.0 0.0 -8722811.00000 .
8831.0 0.0 -8485171.00000 .
8643.0 0.0 -8253544.50000 .
8484.0 0.0 -8027792.50000 .
8197.0 0.0 -7807771.50000 .
8272.0 0.0 -7593358.00000 .
7836.0 0.0 -7384411.00000 .
7730.0 0.0 -7180802.50000 .
7853.0 0.0 -6982408.00000 .
7176.0 0.0 -6789099.50000 .
7238.0 0.0 -6600759.50000 .
7213.0 0.0 -6417270.00000 .
6970.0 0.0 -6238513.50000 .
6746.0 0.0 -6064374.00000 .
6613.0 0.0 -5894747.00000 .
6442.0 0.0 -5729521.50000 .
6248.0 0.0 -5568590.00000 .
6129.0 0.0 -5411855.00000 .
6144.0 0.0 -5259206.50000 .
5973.0 0.0 -5110553.50000 .
5783.0 0.0 -4965794.50000 .
5672.0 0.0 -4824834.50000 .
5728.0 0.0 -4687585.00000 .
5667.0 0.0 -4553954.50000 .
5443.0 0.0 -4423850.00000 .
5344.0 0.0 -4297191.00000 .
5337.0 0.0 -4173895.50000 .
5286.0 0.0 -4053873.00000 .
5175.0 0.0 -3937045.00000 .
5116.0 0.0 -3823334.50000 .
4965.0 0.0 -3712670.00000 .
4861.0 0.0 -3604964.00000 .
4856.0 0.0 -3500153.25000 .
4810.0 0.0 -3398161.25000 .
4713.0 0.0 -3298921.50000 .
4615.0 0.0 -3202360.75000 .
4650.0 0.0 -3108415.00000 .
4502.0 0.0 -3017018.50000 .
4392.0 0.0 -2928108.75000 .
4334.0 0.0 -2841619.00000 .
4313.0 0.0 -2757492.50000 .
4306.0 0.0 -2675666.75000 .
4128.0 0.0 -2596088.25000 .
4270.0 0.0 -2518692.25000 .
4231.0 0.0 -2443429.75000 .
3954.0 0.0 -2370245.50000 .
4078.0 0.0 -2299087.25000 .
3836.0 0.0 -2229901.00000 .
3922.0 0.0 -2162635.75000 .
3810.0 0.0 -2097244.50000 .
3864.0 0.0 -2033678.62500 .
3821.0 0.0 -1971889.12500 .
3774.0 0.0 -1911833.25000 .
3649.0 0.0 -1853464.62500 .
3727.0 0.0 -1796739.25000 .
3730.0 0.0 -1741616.12500 .
3557.0 0.0 -1688051.00000 .
3413.0 0.0 -1636005.37500 .
3300.0 0.0 -1585439.37500 .
3534.0 0.0 -1536312.25000 .
3455.0 0.0 -1488589.75000 .
3342.0 0.0 -1442232.50000 .
3287.0 0.0 -1397204.37500 .
3196.0 0.0 -1353470.50000 .
3290.0 0.0 -1310996.50000 .
3273.0 0.0 -1269751.50000 .
3223.0 0.0 -1229700.87500 .
3270.0 0.0 -1190811.62500 .
3177.0 0.0 -1153053.50000 .
3138.0 0.0 -1116398.25000 .
3228.0 0.0 -1080812.87500 .
3212.0 0.0 -1046271.62500 .
3031.0 0.0 -1012746.00000 .
3017.0 0.0 -980206.43750 .
3069.0 0.0 -948628.25000 .
2967.0 0.0 -917983.18750 .
3050.0 0.0 -888249.43750 .
2921.0 0.0 -859401.18750 .
2887.0 0.0 -831410.31250 .
2977.0 0.0 -804258.18750 .
2832.0 0.0 -777918.37500 .
2804.0 0.0 -752370.87500 .
2814.0 0.0 -727593.68750 .
2802.0 0.0 -703563.81250 .
2697.0 0.0 -680262.75000 .
2799.0 0.0 -657667.56250 .
2681.0 0.0 -635761.06250 .
2672.0 0.0 -614524.25000 .
2778.0 0.0 -593935.37500 .
2697.0 0.0 -573979.56250 .
2633.0 0.0 -554636.50000 .
2605.0 0.0 -535891.00000 .
2630.0 0.0 -517726.00000 .
2659.0 0.0 -500122.53125 .
2586.0 0.0 -483067.71875 .
2596.0 0.0 -466544.21875 .
2527.0 0.0 -450537.43750 .
2470.0 0.0 -435033.21875 .
2446.0 0.0 -420015.31250 .
2424.0 0.0 -405472.00000 .
2434.0 0.0 -391387.50000 .
2390.0 0.0 -377749.87500 .
2400.0 0.0 -364546.81250 .
2337.0 0.0 -351763.56250 .
2361.0 0.0 -339390.03125 .
2364.0 0.0 -327412.31250 .
2367.0 0.0 -315820.34375 .
2292.0 0.0 -304602.93750 .
2361.0 0.0 -293747.59375 .
2312.0 0.0 -283244.93750 .
2355.0 0.0 -273083.59375 .
2200.0 0.0 -263254.18750 .
2183.0 0.0 -253747.10938 .
2289.0 0.0 -244551.48438 .
2147.0 0.0 -235659.17188 .
2192.0 0.0 -227059.87500 .
2136.0 0.0 -218745.96875 .
2220.0 0.0 -210708.96875 .
2177.0 0.0 -202939.17188 .
2146.0 0.0 -195429.89063 .
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265.0 . . .
