#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516218.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_1516218
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                   6.26428(7)
_cell_length_b                   6.26428
_cell_length_c                   7.40545(18)
_cell_volume                     290.599(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|75|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           2011-07-21T08:56:34
_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:    519.268     2:   -344.625     3:    39.3191     4:    78.8322    
      5:   -74.5679     6:   -1.34734     7:    69.6401     8:   -77.1526    
      9:    35.4129    10:    11.5876    11:   -29.9537    12:    24.5858    
     13:   -5.41327    14:   -9.13174    15:    2.88875    16:    1.33169    
     17:   -2.58259    18:  -0.542636    19:   0.510875    20:   0.819351    
     21:   -4.60911    22:    2.87934    23:  -0.115660    24:   -2.17617    
     25:    3.75302    26:   -1.72763    27:   -1.82737    28:    2.99684    
     29:   -2.56698    30:   0.366455    
;
_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        0.0442
_pd_proc_ls_prof_wR_expected     0.0408
_pd_proc_ls_prof_wR_factor       0.0582
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.44
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.14670
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.095
_reflns_d_resolution_low         7.405
_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            348K.cif
_cod_data_source_block           75_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        290.599(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516218
#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 0.1152(9) 2
C C(1) 0.25 0.3331(6) 0.29406(33) 0.25 Uiso 0.0684(16) 8
N N 0.25 0.25 0.10872(28) 1.0 Uiso 0.0684(16) 2
C C(2) 0.25 0.1494(5) 0.43255(28) 0.25 Uiso 0.0684(16) 8
C C(3) 0.25 0.25 0.6244(4) 1.0 Uiso 0.0684(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 75.48(10) 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) 93.39(15) 2_555 2_555 n
C(1) C(1) C(2) 94.31(19) 2_555 3_555 n
C(1) C(1) C(2) 51.65(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.23(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) 66.61(16) 3_555 2_555 n
C(1) C(1) C(2) 96.10(27) 3_555 3_555 n
C(1) C(1) C(2) 66.61(16) 3_555 4_555 n
C(1) C(1) N 75.48(10) 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(15) 4_555 2_555 n
C(1) C(1) C(2) 94.31(19) 4_555 3_555 n
C(1) C(1) C(2) 93.39(15) 4_555 4_555 n
N C(1) C(2) 110.94(25) 1_555 1_555 n
N C(1) C(2) 126.19(24) 1_555 2_555 n
N C(1) C(2) 165.3(4) 1_555 3_555 n
N C(1) C(2) 126.19(24) 1_555 4_555 n
C(2) C(1) C(2) 35.25(17) 1_555 2_555 n
C(2) C(1) C(2) 54.40(31) 1_555 3_555 n
C(2) C(1) C(2) 35.25(17) 1_555 4_555 n
C(2) C(1) C(2) 42.66(23) 2_555 3_555 n
C(2) C(1) C(2) 57.44(29) 2_555 4_555 n
C(2) C(1) C(2) 42.66(23) 3_555 4_555 n
C(1) N C(1) 29.05(19) 1_555 2_555 n
C(1) N C(1) 41.54(28) 1_555 3_555 n
C(1) N C(1) 29.05(19) 1_555 4_555 n
C(1) N C(1) 29.05(19) 2_555 3_555 n
C(1) N C(1) 41.54(28) 2_555 4_555 n
C(1) N C(1) 29.05(19) 3_555 4_555 n
C(1) C(2) C(1) 28.47(18) 1_555 2_555 n
C(1) C(2) C(1) 42.19(32) 1_555 3_555 n
C(1) C(2) C(1) 28.47(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) 107.79(23) 1_555 1_555 n
C(1) C(2) C(1) 34.04(25) 2_555 3_555 n
C(1) C(2) C(1) 46.77(31) 2_555 4_555 n
C(1) C(2) C(2) 86.61(15) 2_555 2_555 n
C(1) C(2) C(2) 61.28(14) 2_555 3_555 n
C(1) C(2) C(2) 51.65(15) 2_555 4_555 n
C(1) C(2) C(3) 121.33(23) 2_555 1_555 n
C(1) C(2) C(1) 34.04(25) 3_555 4_555 n
C(1) C(2) C(2) 85.69(19) 3_555 2_555 n
C(1) C(2) C(2) 83.90(27) 3_555 3_555 n
C(1) C(2) C(2) 85.69(19) 3_555 4_555 n
C(1) C(2) C(3) 150.0(4) 3_555 1_555 n
C(1) C(2) C(2) 51.65(15) 4_555 2_555 n
C(1) C(2) C(2) 61.28(14) 4_555 3_555 n
C(1) C(2) C(2) 86.61(15) 4_555 4_555 n
C(1) C(2) C(3) 121.33(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(12) 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) 47.84(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) 47.84(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) 0.736(5) 2_555 n
C(1) C(1) 1.041(7) 3_555 n
C(1) C(1) 0.736(5) 4_555 n
C(1) N 1.4679(33) 1_555 n
C(1) C(2) 1.542(4) 1_555 n
C(1) C(2) 1.3116(33) 2_555 n
C(1) C(2) 1.0315(32) 3_555 n
C(1) C(2) 1.3116(33) 4_555 n
N C(1) 1.4679(33) 1_555 n
N C(1) 1.4679(33) 2_555 n
N C(1) 1.4679(33) 3_555 n
N C(1) 1.4679(33) 4_555 n
C(2) C(1) 1.542(4) 1_555 n
C(2) C(1) 1.3116(33) 2_555 n
C(2) C(1) 1.0315(32) 3_555 n
C(2) C(1) 1.3116(33) 4_555 n
C(2) C(2) 0.891(5) 2_555 n
C(2) C(2) 1.261(7) 3_555 n
C(2) C(2) 0.891(5) 4_555 n
C(2) C(3) 1.5544(34) 1_555 n
C(3) C(2) 1.5544(34) 1_555 n
C(3) C(2) 1.5544(34) 2_555 n
C(3) C(2) 1.5544(34) 3_555 n
C(3) C(2) 1.5544(34) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21381.0 0.0 -29586954.00000 .
20398.0 0.0 -28856378.00000 .
19813.0 0.0 -28142654.00000 .
19118.0 0.0 -27445384.00000 .
18395.0 0.0 -26764234.00000 .
17893.0 0.0 -26098850.00000 .
17299.0 0.0 -25448910.00000 .
16645.0 0.0 -24814064.00000 .
15824.0 0.0 -24193982.00000 .
15691.0 0.0 -23588364.00000 .
15137.0 0.0 -22996880.00000 .
14635.0 0.0 -22419216.00000 .
13992.0 0.0 -21855086.00000 .
13494.0 0.0 -21304202.00000 .
13267.0 0.0 -20766242.00000 .
12807.0 0.0 -20240954.00000 .
12587.0 0.0 -19728040.00000 .
11939.0 0.0 -19227264.00000 .
11766.0 0.0 -18738320.00000 .
11429.0 0.0 -18260962.00000 .
11060.0 0.0 -17794932.00000 .
10827.0 0.0 -17339980.00000 .
10585.0 0.0 -16895870.00000 .
10165.0 0.0 -16462347.00000 .
9775.0 0.0 -16039187.00000 .
9533.0 0.0 -15626163.00000 .
9387.0 0.0 -15223028.00000 .
9101.0 0.0 -14829585.00000 .
8908.0 0.0 -14445612.00000 .
8808.0 0.0 -14070893.00000 .
8516.0 0.0 -13705222.00000 .
8265.0 0.0 -13348388.00000 .
7867.0 0.0 -13000210.00000 .
7894.0 0.0 -12660481.00000 .
7614.0 0.0 -12329012.00000 .
7564.0 0.0 -12005620.00000 .
7398.0 0.0 -11690114.00000 .
7040.0 0.0 -11382322.00000 .
7185.0 0.0 -11082069.00000 .
6845.0 0.0 -10789181.00000 .
6672.0 0.0 -10503485.00000 .
6467.0 0.0 -10224828.00000 .
6330.0 0.0 -9953044.00000 .
6270.0 0.0 -9687974.00000 .
6088.0 0.0 -9429471.00000 .
6130.0 0.0 -9177373.00000 .
5937.0 0.0 -8931543.00000 .
5863.0 0.0 -8691830.00000 .
5841.0 0.0 -8458091.00000 .
5683.0 0.0 -8230194.00000 .
5534.0 0.0 -8008004.00000 .
5526.0 0.0 -7791378.00000 .
5377.0 0.0 -7580197.50000 .
5186.0 0.0 -7374339.00000 .
5120.0 0.0 -7173666.50000 .
5165.0 0.0 -6978059.00000 .
5160.0 0.0 -6787404.00000 .
5067.0 0.0 -6601593.00000 .
4970.0 0.0 -6420491.50000 .
4947.0 0.0 -6244005.50000 .
4796.0 0.0 -6072018.50000 .
4805.0 0.0 -5904430.50000 .
4648.0 0.0 -5741130.00000 .
4686.0 0.0 -5582018.50000 .
4559.0 0.0 -5426997.50000 .
4558.0 0.0 -5275971.00000 .
4458.0 0.0 -5128838.00000 .
4373.0 0.0 -4985510.50000 .
4389.0 0.0 -4845894.00000 .
4344.0 0.0 -4709906.50000 .
4174.0 0.0 -4577448.00000 .
4085.0 0.0 -4448444.00000 .
4260.0 0.0 -4322809.50000 .
4060.0 0.0 -4200465.50000 .
4100.0 0.0 -4081326.75000 .
3966.0 0.0 -3965315.50000 .
3934.0 0.0 -3852359.00000 .
3897.0 0.0 -3742382.50000 .
3712.0 0.0 -3635310.00000 .
3738.0 0.0 -3531075.25000 .
3694.0 0.0 -3429606.75000 .
3691.0 0.0 -3330835.50000 .
3672.0 0.0 -3234698.25000 .
3672.0 0.0 -3141126.00000 .
3603.0 0.0 -3050058.50000 .
3467.0 0.0 -2961433.75000 .
3515.0 0.0 -2875188.00000 .
3435.0 0.0 -2791268.25000 .
3432.0 0.0 -2709612.00000 .
3457.0 0.0 -2630163.25000 .
3237.0 0.0 -2552866.50000 .
3233.0 0.0 -2477668.25000 .
3337.0 0.0 -2404520.00000 .
3206.0 0.0 -2333366.75000 .
3285.0 0.0 -2264156.75000 .
3311.0 0.0 -2196841.75000 .
3234.0 0.0 -2131377.75000 .
3088.0 0.0 -2067711.50000 .
3227.0 0.0 -2005802.87500 .
3087.0 0.0 -1945606.75000 .
3023.0 0.0 -1887075.25000 .
3114.0 0.0 -1830169.62500 .
3094.0 0.0 -1774844.37500 .
3010.0 0.0 -1721065.50000 .
2922.0 0.0 -1668791.37500 .
2799.0 0.0 -1617976.00000 .
2856.0 0.0 -1568590.62500 .
2928.0 0.0 -1520592.00000 .
2821.0 0.0 -1473948.62500 .
2693.0 0.0 -1428624.87500 .
2775.0 0.0 -1384583.25000 .
2754.0 0.0 -1341794.37500 .
2770.0 0.0 -1300220.75000 .
2813.0 0.0 -1259834.50000 .
2722.0 0.0 -1220605.62500 .
2732.0 0.0 -1182497.37500 .
2643.0 0.0 -1145486.75000 .
2655.0 0.0 -1109539.87500 .
2584.0 0.0 -1074632.50000 .
2646.0 0.0 -1040736.68750 .
2709.0 0.0 -1007820.68750 .
2624.0 0.0 -975864.25000 .
2600.0 0.0 -944838.37500 .
2517.0 0.0 -914719.31250 .
2484.0 0.0 -885483.81250 .
2518.0 0.0 -857104.75000 .
2490.0 0.0 -829563.00000 .
2405.0 0.0 -802832.25000 .
2461.0 0.0 -776892.87500 .
2426.0 0.0 -751724.62500 .
2369.0 0.0 -727302.50000 .
2402.0 0.0 -703610.06250 .
2406.0 0.0 -680623.93750 .
2294.0 0.0 -658327.37500 .
2297.0 0.0 -636701.87500 .
2272.0 0.0 -615725.93750 .
2314.0 0.0 -595384.31250 .
2294.0 0.0 -575657.56250 .
2326.0 0.0 -556530.12500 .
2197.0 0.0 -537985.87500 .
2217.0 0.0 -520006.03125 .
2240.0 0.0 -502577.09375 .
2264.0 0.0 -485681.34375 .
2233.0 0.0 -469306.12500 .
2255.0 0.0 -453437.09375 .
2176.0 0.0 -438057.21875 .
2212.0 0.0 -423155.62500 .
2083.0 0.0 -408716.18750 .
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229.0 . . .
