#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516207.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_1516207
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                   6.27959(7)
_cell_length_b                   6.27959
_cell_length_c                   7.42355(18)
_cell_volume                     292.735(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.81796
_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|105|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           2011-07-21T08:58:18
_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:    524.093     2:   -333.501     3:    28.2744     4:    82.3892    
      5:   -75.1924     6:   -1.91730     7:    72.7034     8:   -79.8404    
      9:    36.1589    10:    10.2640    11:   -28.9658    12:    24.7427    
     13:   -6.00946    14:   -8.75381    15:    4.70022    16:    1.53210    
     17:   -2.20123    18:  -0.596169    19:    2.69196    20:   0.851905    
     21:   -4.44405    22:    2.65081    23:    1.15511    24:   -2.36361    
     25:    4.11580    26:   -2.05686    27:   -1.16708    28:    1.53195    
     29:   -1.70097    30:    1.38895    
;
_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        0.0424
_pd_proc_ls_prof_wR_expected     0.0406
_pd_proc_ls_prof_wR_factor       0.0554
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.18507
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.098
_reflns_d_resolution_low         7.424
_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            378K.cif
_cod_data_source_block           105_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        292.735(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516207
#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 0.1220(9) 2
C C(1) 0.25 0.3326(6) 0.29033(31) 0.25 Uiso 0.0771(16) 8
N N 0.25 0.25 0.10544(27) 1.0 Uiso 0.0771(16) 2
C C(2) 0.25 0.1493(5) 0.42847(27) 0.25 Uiso 0.0771(16) 8
C C(3) 0.25 0.25 0.6196(4) 1.0 Uiso 0.0771(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 75.53(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) 93.52(15) 2_555 2_555 n
C(1) C(1) C(2) 94.47(19) 2_555 3_555 n
C(1) C(1) C(2) 51.65(14) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.30(13) 3_555 1_555 n
C(1) C(1) C(2) 41.70(14) 3_555 1_555 n
C(1) C(1) C(2) 66.71(15) 3_555 2_555 n
C(1) C(1) C(2) 96.33(26) 3_555 3_555 n
C(1) C(1) C(2) 66.71(15) 3_555 4_555 n
C(1) C(1) N 75.53(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) 51.65(14) 4_555 2_555 n
C(1) C(1) C(2) 94.47(19) 4_555 3_555 n
C(1) C(1) C(2) 93.52(15) 4_555 4_555 n
N C(1) C(2) 111.01(24) 1_555 1_555 n
N C(1) C(2) 126.28(23) 1_555 2_555 n
N C(1) C(2) 165.6(4) 1_555 3_555 n
N C(1) C(2) 126.28(23) 1_555 4_555 n
C(2) C(1) C(2) 35.38(16) 1_555 2_555 n
C(2) C(1) C(2) 54.63(30) 1_555 3_555 n
C(2) C(1) C(2) 35.38(16) 1_555 4_555 n
C(2) C(1) C(2) 42.82(22) 2_555 3_555 n
C(2) C(1) C(2) 57.64(28) 2_555 4_555 n
C(2) C(1) C(2) 42.82(22) 3_555 4_555 n
C(1) N C(1) 28.94(18) 1_555 2_555 n
C(1) N C(1) 41.39(27) 1_555 3_555 n
C(1) N C(1) 28.94(18) 1_555 4_555 n
C(1) N C(1) 28.94(18) 2_555 3_555 n
C(1) N C(1) 41.39(27) 2_555 4_555 n
C(1) N C(1) 28.94(18) 3_555 4_555 n
C(1) C(2) C(1) 28.35(17) 1_555 2_555 n
C(1) C(2) C(1) 41.96(30) 1_555 3_555 n
C(1) C(2) C(1) 28.35(17) 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) 41.70(14) 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) 107.68(22) 1_555 1_555 n
C(1) C(2) C(1) 33.87(24) 2_555 3_555 n
C(1) C(2) C(1) 46.57(30) 2_555 4_555 n
C(1) C(2) C(2) 86.48(15) 2_555 2_555 n
C(1) C(2) C(2) 61.18(14) 2_555 3_555 n
C(1) C(2) C(2) 51.65(14) 2_555 4_555 n
C(1) C(2) C(3) 121.19(22) 2_555 1_555 n
C(1) C(2) C(1) 33.87(24) 3_555 4_555 n
C(1) C(2) C(2) 85.53(19) 3_555 2_555 n
C(1) C(2) C(2) 83.67(26) 3_555 3_555 n
C(1) C(2) C(2) 85.53(19) 3_555 4_555 n
C(1) C(2) C(3) 149.65(35) 3_555 1_555 n
C(1) C(2) C(2) 51.65(14) 4_555 2_555 n
C(1) C(2) C(2) 61.18(14) 4_555 3_555 n
C(1) C(2) C(2) 86.48(15) 4_555 4_555 n
C(1) C(2) C(3) 121.19(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) 0.733(5) 2_555 n
C(1) C(1) 1.037(7) 3_555 n
C(1) C(1) 0.733(5) 4_555 n
C(1) N 1.4672(31) 1_555 n
C(1) C(2) 1.541(4) 1_555 n
C(1) C(2) 1.3116(32) 2_555 n
C(1) C(2) 1.0318(31) 3_555 n
C(1) C(2) 1.3116(32) 4_555 n
N C(1) 1.4672(31) 1_555 n
N C(1) 1.4672(31) 2_555 n
N C(1) 1.4672(31) 3_555 n
N C(1) 1.4672(31) 4_555 n
C(2) C(1) 1.541(4) 1_555 n
C(2) C(1) 1.3116(32) 2_555 n
C(2) C(1) 1.0318(31) 3_555 n
C(2) C(1) 1.3116(32) 4_555 n
C(2) C(2) 0.894(5) 2_555 n
C(2) C(2) 1.265(6) 3_555 n
C(2) C(2) 0.894(5) 4_555 n
C(2) C(3) 1.5532(33) 1_555 n
C(3) C(2) 1.5532(33) 1_555 n
C(3) C(2) 1.5532(33) 2_555 n
C(3) C(2) 1.5532(33) 3_555 n
C(3) C(2) 1.5532(33) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21667.0 0.0 -28285312.00000 .
20864.0 0.0 -27566572.00000 .
20103.0 0.0 -26864896.00000 .
19706.0 0.0 -26179872.00000 .
18765.0 0.0 -25511150.00000 .
17928.0 0.0 -24858362.00000 .
17389.0 0.0 -24221172.00000 .
16918.0 0.0 -23599216.00000 .
16213.0 0.0 -22992154.00000 .
15550.0 0.0 -22399668.00000 .
15089.0 0.0 -21821420.00000 .
14605.0 0.0 -21257084.00000 .
14211.0 0.0 -20706366.00000 .
13876.0 0.0 -20168960.00000 .
13327.0 0.0 -19644542.00000 .
13197.0 0.0 -19132842.00000 .
12632.0 0.0 -18633558.00000 .
12322.0 0.0 -18146444.00000 .
11998.0 0.0 -17671184.00000 .
11544.0 0.0 -17207524.00000 .
11261.0 0.0 -16755197.00000 .
10755.0 0.0 -16313949.00000 .
10583.0 0.0 -15883531.00000 .
10261.0 0.0 -15463684.00000 .
9987.0 0.0 -15054179.00000 .
9717.0 0.0 -14654779.00000 .
9438.0 0.0 -14265233.00000 .
9092.0 0.0 -13885338.00000 .
8969.0 0.0 -13514864.00000 .
8701.0 0.0 -13153592.00000 .
8473.0 0.0 -12801310.00000 .
8285.0 0.0 -12457802.00000 .
8194.0 0.0 -12122883.00000 .
7952.0 0.0 -11796341.00000 .
7768.0 0.0 -11477982.00000 .
7600.0 0.0 -11167620.00000 .
7359.0 0.0 -10865060.00000 .
7150.0 0.0 -10570127.00000 .
6929.0 0.0 -10282642.00000 .
6761.0 0.0 -10002427.00000 .
6653.0 0.0 -9729309.00000 .
6635.0 0.0 -9463128.00000 .
6505.0 0.0 -9203718.00000 .
6401.0 0.0 -8950916.00000 .
6333.0 0.0 -8704573.00000 .
5970.0 0.0 -8464526.00000 .
5977.0 0.0 -8230635.00000 .
5908.0 0.0 -8002747.00000 .
5788.0 0.0 -7780718.50000 .
5727.0 0.0 -7564414.50000 .
5497.0 0.0 -7353698.50000 .
5535.0 0.0 -7148427.00000 .
5425.0 0.0 -6948479.50000 .
5316.0 0.0 -6753731.00000 .
5191.0 0.0 -6564045.50000 .
5201.0 0.0 -6379301.50000 .
5217.0 0.0 -6199384.50000 .
5048.0 0.0 -6024185.00000 .
5009.0 0.0 -5853569.50000 .
4975.0 0.0 -5687442.50000 .
4796.0 0.0 -5525687.50000 .
4896.0 0.0 -5368203.50000 .
4643.0 0.0 -5214878.50000 .
4645.0 0.0 -5065615.50000 .
4537.0 0.0 -4920314.50000 .
4409.0 0.0 -4778880.00000 .
4415.0 0.0 -4641210.00000 .
4300.0 0.0 -4507218.50000 .
4358.0 0.0 -4376810.00000 .
4270.0 0.0 -4249902.50000 .
4293.0 0.0 -4126397.25000 .
4109.0 0.0 -4006219.50000 .
4014.0 0.0 -3889285.00000 .
3966.0 0.0 -3775514.25000 .
4015.0 0.0 -3664823.50000 .
3891.0 0.0 -3557135.50000 .
3837.0 0.0 -3452378.00000 .
3884.0 0.0 -3350476.75000 .
3752.0 0.0 -3251356.75000 .
3864.0 0.0 -3154952.25000 .
3711.0 0.0 -3061192.00000 .
3579.0 0.0 -2970008.75000 .
3773.0 0.0 -2881339.75000 .
3553.0 0.0 -2795116.50000 .
3654.0 0.0 -2711280.25000 .
3511.0 0.0 -2629769.50000 .
3354.0 0.0 -2550521.75000 .
3328.0 0.0 -2473484.25000 .
3365.0 0.0 -2398596.25000 .
3370.0 0.0 -2325802.50000 .
3362.0 0.0 -2255048.75000 .
3360.0 0.0 -2186282.50000 .
3159.0 0.0 -2119456.00000 .
3126.0 0.0 -2054515.37500 .
3201.0 0.0 -1991410.25000 .
3197.0 0.0 -1930093.75000 .
3194.0 0.0 -1870522.00000 .
3138.0 0.0 -1812644.12500 .
2983.0 0.0 -1756420.37500 .
3004.0 0.0 -1701806.75000 .
3092.0 0.0 -1648757.00000 .
3047.0 0.0 -1597233.50000 .
3048.0 0.0 -1547191.75000 .
2964.0 0.0 -1498598.50000 .
2931.0 0.0 -1451413.75000 .
2968.0 0.0 -1405593.12500 .
2858.0 0.0 -1361108.50000 .
2879.0 0.0 -1317918.12500 .
2801.0 0.0 -1275991.37500 .
2793.0 0.0 -1235294.00000 .
2797.0 0.0 -1195789.87500 .
2718.0 0.0 -1157450.50000 .
2762.0 0.0 -1120239.87500 .
2678.0 0.0 -1084131.37500 .
2694.0 0.0 -1049095.37500 .
2620.0 0.0 -1015097.62500 .
2682.0 0.0 -982115.18750 .
2654.0 0.0 -950116.25000 .
2639.0 0.0 -919077.06250 .
2608.0 0.0 -888970.93750 .
2562.0 0.0 -859768.00000 .
2614.0 0.0 -831448.31250 .
2521.0 0.0 -803984.50000 .
2530.0 0.0 -777353.81250 .
2475.0 0.0 -751534.06250 .
2454.0 0.0 -726499.56250 .
2471.0 0.0 -702232.00000 .
2471.0 0.0 -678706.43750 .
2374.0 0.0 -655904.25000 .
2408.0 0.0 -633806.06250 .
2455.0 0.0 -612388.50000 .
2371.0 0.0 -591635.68750 .
2302.0 0.0 -571525.68750 .
2365.0 0.0 -552042.68750 .
2260.0 0.0 -533169.06250 .
2286.0 0.0 -514884.78125 .
2246.0 0.0 -497175.25000 .
2294.0 0.0 -480022.37500 .
2313.0 0.0 -463411.34375 .
2200.0 0.0 -447327.03125 .
2201.0 0.0 -431751.93750 .
2209.0 0.0 -416673.31250 .
2277.0 0.0 -402074.68750 .
2120.0 0.0 -387944.06250 .
2120.0 0.0 -374267.96875 .
2156.0 0.0 -361030.75000 .
2167.0 0.0 -348222.03125 .
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273.0 . . .
