#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516211.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_1516211
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             2011-07-21T08:54
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-21T08:54  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                   6.25021(7)
_cell_length_b                   6.25021
_cell_length_c                   7.38992(18)
_cell_volume                     288.688(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                     2011-07-21T08:54|45|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           2011-07-21T08:54:22
_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:    514.539     2:   -360.785     3:    54.7762     4:    75.1962    
      5:   -70.6581     6:  -0.935294     7:    66.8004     8:   -77.2707    
      9:    37.2398    10:    8.34702    11:   -27.7784    12:    23.0211    
     13:   -5.13456    14:   -8.80692    15:    3.72742    16:   0.159249    
     17:   -1.18791    18:   -1.27981    19:    2.08608    20:   4.889680E-02
     21:   -3.84971    22:    2.14303    23:  -0.404629    24:   -2.32334    
     25:    4.47123    26:   -3.26451    27:   -1.06144    28:    1.82951    
     29:   -2.86271    30:   0.308121    
;
_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        0.0444
_pd_proc_ls_prof_wR_expected     0.0412
_pd_proc_ls_prof_wR_factor       0.0601
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.47
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.16249
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.093
_reflns_d_resolution_low         7.390
_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            318K.cif
_cod_data_source_block           45_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        288.688(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516211
#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 0.1098(9) 2
C C(1) 0.25 0.3341(6) 0.29874(33) 0.25 Uiso 0.0655(16) 8
N N 0.25 0.25 0.11322(29) 1.0 Uiso 0.0655(16) 2
C C(2) 0.25 0.1493(5) 0.43708(29) 0.25 Uiso 0.0655(16) 8
C C(3) 0.25 0.25 0.6291(4) 1.0 Uiso 0.0655(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 75.33(10) 2_555 1_555 n
C(1) C(1) C(2) 58.03(8) 2_555 1_555 n
C(1) C(1) C(2) 93.20(16) 2_555 2_555 n
C(1) C(1) C(2) 94.08(20) 2_555 3_555 n
C(1) C(1) C(2) 51.45(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.02(14) 3_555 1_555 n
C(1) C(1) C(2) 41.51(15) 3_555 1_555 n
C(1) C(1) C(2) 66.35(16) 3_555 2_555 n
C(1) C(1) C(2) 95.78(28) 3_555 3_555 n
C(1) C(1) C(2) 66.35(16) 3_555 4_555 n
C(1) C(1) N 75.33(10) 4_555 1_555 n
C(1) C(1) C(2) 58.03(8) 4_555 1_555 n
C(1) C(1) C(2) 51.45(15) 4_555 2_555 n
C(1) C(1) C(2) 94.08(20) 4_555 3_555 n
C(1) C(1) C(2) 93.20(16) 4_555 4_555 n
N C(1) C(2) 110.53(25) 1_555 1_555 n
N C(1) C(2) 125.78(24) 1_555 2_555 n
N C(1) C(2) 164.8(4) 1_555 3_555 n
N C(1) C(2) 125.78(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) 54.27(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) 42.63(24) 2_555 3_555 n
C(2) C(1) C(2) 57.39(30) 2_555 4_555 n
C(2) C(1) C(2) 42.63(24) 3_555 4_555 n
C(1) N C(1) 29.33(19) 1_555 2_555 n
C(1) N C(1) 41.96(28) 1_555 3_555 n
C(1) N C(1) 29.33(19) 1_555 4_555 n
C(1) N C(1) 29.33(19) 2_555 3_555 n
C(1) N C(1) 41.96(28) 2_555 4_555 n
C(1) N C(1) 29.33(19) 3_555 4_555 n
C(1) C(2) C(1) 28.77(18) 1_555 2_555 n
C(1) C(2) C(1) 42.71(32) 1_555 3_555 n
C(1) C(2) C(1) 28.77(18) 1_555 4_555 n
C(1) C(2) C(2) 58.03(8) 1_555 2_555 n
C(1) C(2) C(2) 41.51(15) 1_555 3_555 n
C(1) C(2) C(2) 58.03(8) 1_555 4_555 n
C(1) C(2) C(3) 107.60(23) 1_555 1_555 n
C(1) C(2) C(1) 34.47(26) 2_555 3_555 n
C(1) C(2) C(1) 47.30(32) 2_555 4_555 n
C(1) C(2) C(2) 86.80(16) 2_555 2_555 n
C(1) C(2) C(2) 61.31(15) 2_555 3_555 n
C(1) C(2) C(2) 51.45(15) 2_555 4_555 n
C(1) C(2) C(3) 121.23(23) 2_555 1_555 n
C(1) C(2) C(1) 34.47(26) 3_555 4_555 n
C(1) C(2) C(2) 85.92(20) 3_555 2_555 n
C(1) C(2) C(2) 84.22(28) 3_555 3_555 n
C(1) C(2) C(2) 85.92(20) 3_555 4_555 n
C(1) C(2) C(3) 150.3(4) 3_555 1_555 n
C(1) C(2) C(2) 51.45(15) 4_555 2_555 n
C(1) C(2) C(2) 61.31(15) 4_555 3_555 n
C(1) C(2) C(2) 86.80(16) 4_555 4_555 n
C(1) C(2) C(3) 121.23(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) 73.34(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) 66.08(13) 3_555 1_555 n
C(2) C(2) C(3) 73.34(8) 4_555 1_555 n
C(2) C(3) C(2) 33.32(17) 1_555 2_555 n
C(2) C(3) C(2) 47.83(25) 1_555 3_555 n
C(2) C(3) C(2) 33.32(17) 1_555 4_555 n
C(2) C(3) C(2) 33.32(17) 2_555 3_555 n
C(2) C(3) C(2) 47.83(25) 2_555 4_555 n
C(2) C(3) C(2) 33.32(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) 0.744(5) 2_555 n
C(1) C(1) 1.051(7) 3_555 n
C(1) C(1) 0.744(5) 4_555 n
C(1) N 1.4684(33) 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) 1.0275(33) 3_555 n
C(1) C(2) 1.3105(33) 4_555 n
N C(1) 1.4684(33) 1_555 n
N C(1) 1.4684(33) 2_555 n
N C(1) 1.4684(33) 3_555 n
N C(1) 1.4684(33) 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) 1.0275(33) 3_555 n
C(2) C(1) 1.3105(33) 4_555 n
C(2) C(2) 0.890(5) 2_555 n
C(2) C(2) 1.258(7) 3_555 n
C(2) C(2) 0.890(5) 4_555 n
C(2) C(3) 1.5521(35) 1_555 n
C(3) C(2) 1.5521(35) 1_555 n
C(3) C(2) 1.5521(35) 2_555 n
C(3) C(2) 1.5521(35) 3_555 n
C(3) C(2) 1.5521(35) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21659.0 0.0 -22989172.00000 .
20812.0 0.0 -22408728.00000 .
19726.0 0.0 -21841954.00000 .
19495.0 0.0 -21288520.00000 .
18728.0 0.0 -20748148.00000 .
18060.0 0.0 -20220548.00000 .
17474.0 0.0 -19705456.00000 .
16936.0 0.0 -19202578.00000 .
16440.0 0.0 -18711648.00000 .
15839.0 0.0 -18232410.00000 .
15052.0 0.0 -17764600.00000 .
14761.0 0.0 -17307954.00000 .
14124.0 0.0 -16862240.00000 .
13871.0 0.0 -16427217.00000 .
13590.0 0.0 -16002625.00000 .
12971.0 0.0 -15588251.00000 .
12570.0 0.0 -15183852.00000 .
12293.0 0.0 -14789235.00000 .
11812.0 0.0 -14404146.00000 .
11471.0 0.0 -14028385.00000 .
11268.0 0.0 -13661740.00000 .
10967.0 0.0 -13304005.00000 .
10592.0 0.0 -12954985.00000 .
10318.0 0.0 -12614473.00000 .
10023.0 0.0 -12282284.00000 .
9998.0 0.0 -11958233.00000 .
9568.0 0.0 -11642116.00000 .
9327.0 0.0 -11333773.00000 .
9010.0 0.0 -11033022.00000 .
8822.0 0.0 -10739685.00000 .
8678.0 0.0 -10453594.00000 .
8337.0 0.0 -10174577.00000 .
8288.0 0.0 -9902486.00000 .
8000.0 0.0 -9637151.00000 .
7976.0 0.0 -9378418.00000 .
7715.0 0.0 -9126138.00000 .
7622.0 0.0 -8880155.00000 .
7156.0 0.0 -8640328.00000 .
7169.0 0.0 -8406516.00000 .
6953.0 0.0 -8178575.00000 .
6890.0 0.0 -7956366.00000 .
6762.0 0.0 -7739762.50000 .
6464.0 0.0 -7528630.50000 .
6290.0 0.0 -7322840.50000 .
6309.0 0.0 -7122272.50000 .
6139.0 0.0 -6926795.00000 .
6199.0 0.0 -6736297.00000 .
6017.0 0.0 -6550656.00000 .
5847.0 0.0 -6369755.50000 .
5793.0 0.0 -6193489.00000 .
5761.0 0.0 -6021745.50000 .
5798.0 0.0 -5854410.50000 .
5523.0 0.0 -5691387.00000 .
5318.0 0.0 -5532575.50000 .
5311.0 0.0 -5377865.50000 .
5249.0 0.0 -5227160.00000 .
5179.0 0.0 -5080367.50000 .
5103.0 0.0 -4937399.00000 .
4999.0 0.0 -4798148.00000 .
4944.0 0.0 -4662537.50000 .
4802.0 0.0 -4530473.50000 .
4767.0 0.0 -4401874.50000 .
4816.0 0.0 -4276651.50000 .
4662.0 0.0 -4154725.50000 .
4572.0 0.0 -4036016.25000 .
4652.0 0.0 -3920447.00000 .
4473.0 0.0 -3807935.50000 .
4411.0 0.0 -3698412.00000 .
4338.0 0.0 -3591800.00000 .
4386.0 0.0 -3488033.75000 .
4258.0 0.0 -3387033.25000 .
4297.0 0.0 -3288738.00000 .
4253.0 0.0 -3193080.25000 .
4102.0 0.0 -3099995.75000 .
4041.0 0.0 -3009417.25000 .
4025.0 0.0 -2921282.00000 .
4000.0 0.0 -2835532.00000 .
3979.0 0.0 -2752107.00000 .
3856.0 0.0 -2670946.50000 .
3856.0 0.0 -2591997.50000 .
3731.0 0.0 -2515202.50000 .
3849.0 0.0 -2440506.75000 .
3691.0 0.0 -2367859.50000 .
3722.0 0.0 -2297206.00000 .
3686.0 0.0 -2228498.25000 .
3650.0 0.0 -2161686.50000 .
3590.0 0.0 -2096720.12500 .
3507.0 0.0 -2033556.75000 .
3527.0 0.0 -1972146.87500 .
3359.0 0.0 -1912445.87500 .
3445.0 0.0 -1854409.62500 .
3371.0 0.0 -1797995.87500 .
3280.0 0.0 -1743165.62500 .
3357.0 0.0 -1689875.50000 .
3291.0 0.0 -1638084.50000 .
3276.0 0.0 -1587754.50000 .
3271.0 0.0 -1538850.25000 .
3221.0 0.0 -1491330.12500 .
3180.0 0.0 -1445162.00000 .
3167.0 0.0 -1400310.12500 .
3147.0 0.0 -1356737.00000 .
3084.0 0.0 -1314412.00000 .
3183.0 0.0 -1273299.12500 .
3038.0 0.0 -1233371.25000 .
2988.0 0.0 -1194595.87500 .
3033.0 0.0 -1156936.87500 .
3013.0 0.0 -1120371.37500 .
2943.0 0.0 -1084865.75000 .
2948.0 0.0 -1050394.62500 .
2908.0 0.0 -1016930.25000 .
2941.0 0.0 -984443.43750 .
2905.0 0.0 -952910.81250 .
2801.0 0.0 -922303.12500 .
2769.0 0.0 -892598.62500 .
2748.0 0.0 -863773.37500 .
2692.0 0.0 -835799.25000 .
2733.0 0.0 -808657.68750 .
2726.0 0.0 -782322.62500 .
2841.0 0.0 -756774.81250 .
2739.0 0.0 -731992.56250 .
2663.0 0.0 -707951.31250 .
2652.0 0.0 -684634.93750 .
2635.0 0.0 -662021.12500 .
2531.0 0.0 -640091.18750 .
2652.0 0.0 -618827.06250 .
2562.0 0.0 -598207.81250 .
2425.0 0.0 -578218.37500 .
2442.0 0.0 -558838.56250 .
2467.0 0.0 -540053.00000 .
2450.0 0.0 -521845.96875 .
2421.0 0.0 -504198.21875 .
2396.0 0.0 -487096.93750 .
2399.0 0.0 -470524.09375 .
2393.0 0.0 -454466.75000 .
2400.0 0.0 -438910.50000 .
2369.0 0.0 -423838.96875 .
2380.0 0.0 -409240.21875 .
2344.0 0.0 -395099.40625 .
2398.0 0.0 -381404.43750 .
2224.0 0.0 -368142.93750 .
2319.0 0.0 -355300.53125 .
2263.0 0.0 -342866.78125 .
2283.0 0.0 -330828.18750 .
2271.0 0.0 -319174.93750 .
2229.0 0.0 -307896.00000 .
2249.0 0.0 -296978.56250 .
2224.0 0.0 -286414.00000 .
2207.0 0.0 -276190.28125 .
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243.0 . . .
