#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516215.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_1516215
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             2011-07-21T08:55
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-21T08:55  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                   6.25480(7)
_cell_length_b                   6.2548
_cell_length_c                   7.39492(19)
_cell_volume                     289.308(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.81793
_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                     2011-07-21T08:55|55|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           2011-07-21T08:55:27
_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:    516.180     2:   -355.762     3:    49.5535     4:    75.4449    
      5:   -71.1380     6:   -1.84830     7:    68.4186     8:   -77.1917    
      9:    36.9907    10:    9.17281    11:   -29.5773    12:    24.8289    
     13:   -6.56791    14:   -8.22473    15:    3.24243    16:   0.428667    
     17:   -2.31234    18:   -1.55313    19:    1.22996    20:  -2.747630E-02
     21:   -5.56342    22:    2.51015    23:   -2.16378    24:   -1.92581    
     25:    2.50494    26:   -2.21654    27:   -2.73853    28:    2.21310    
     29:   -2.71186    30:   0.927660    
;
_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        0.0454
_pd_proc_ls_prof_wR_expected     0.0410
_pd_proc_ls_prof_wR_factor       0.0596
_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         0.14726
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.094
_reflns_d_resolution_low         7.395
_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            328K.cif
_cod_data_source_block           55_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        289.308(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516215
#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 0.1103(9) 2
C C(1) 0.25 0.3337(6) 0.29727(33) 0.25 Uiso 0.0635(16) 8
N N 0.25 0.25 0.11193(29) 1.0 Uiso 0.0635(16) 2
C C(2) 0.25 0.1496(5) 0.43585(28) 0.25 Uiso 0.0635(16) 8
C C(3) 0.25 0.25 0.6281(4) 1.0 Uiso 0.0635(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 75.38(10) 2_555 1_555 n
C(1) C(1) C(2) 58.11(8) 2_555 1_555 n
C(1) C(1) C(2) 93.23(16) 2_555 2_555 n
C(1) C(1) C(2) 94.11(20) 2_555 3_555 n
C(1) C(1) C(2) 51.60(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.09(14) 3_555 1_555 n
C(1) C(1) C(2) 41.66(15) 3_555 1_555 n
C(1) C(1) C(2) 66.46(16) 3_555 2_555 n
C(1) C(1) C(2) 95.82(28) 3_555 3_555 n
C(1) C(1) C(2) 66.46(16) 3_555 4_555 n
C(1) C(1) N 75.38(10) 4_555 1_555 n
C(1) C(1) C(2) 58.11(8) 4_555 1_555 n
C(1) C(1) C(2) 51.60(15) 4_555 2_555 n
C(1) C(1) C(2) 94.11(20) 4_555 3_555 n
C(1) C(1) C(2) 93.23(16) 4_555 4_555 n
N C(1) C(2) 110.75(25) 1_555 1_555 n
N C(1) C(2) 125.99(24) 1_555 2_555 n
N C(1) C(2) 164.9(4) 1_555 3_555 n
N C(1) C(2) 125.99(24) 1_555 4_555 n
C(2) C(1) C(2) 35.12(17) 1_555 2_555 n
C(2) C(1) C(2) 54.16(31) 1_555 3_555 n
C(2) C(1) C(2) 35.12(17) 1_555 4_555 n
C(2) C(1) C(2) 42.52(24) 2_555 3_555 n
C(2) C(1) C(2) 57.25(29) 2_555 4_555 n
C(2) C(1) C(2) 42.52(24) 3_555 4_555 n
C(1) N C(1) 29.23(19) 1_555 2_555 n
C(1) N C(1) 41.82(28) 1_555 3_555 n
C(1) N C(1) 29.23(19) 1_555 4_555 n
C(1) N C(1) 29.23(19) 2_555 3_555 n
C(1) N C(1) 41.82(28) 2_555 4_555 n
C(1) N C(1) 29.23(19) 3_555 4_555 n
C(1) C(2) C(1) 28.66(18) 1_555 2_555 n
C(1) C(2) C(1) 42.51(32) 1_555 3_555 n
C(1) C(2) C(1) 28.66(18) 1_555 4_555 n
C(1) C(2) C(2) 58.11(8) 1_555 2_555 n
C(1) C(2) C(2) 41.66(15) 1_555 3_555 n
C(1) C(2) C(2) 58.11(8) 1_555 4_555 n
C(1) C(2) C(3) 107.83(23) 1_555 1_555 n
C(1) C(2) C(1) 34.29(26) 2_555 3_555 n
C(1) C(2) C(1) 47.08(32) 2_555 4_555 n
C(1) C(2) C(2) 86.77(16) 2_555 2_555 n
C(1) C(2) C(2) 61.37(15) 2_555 3_555 n
C(1) C(2) C(2) 51.60(15) 2_555 4_555 n
C(1) C(2) C(3) 121.42(23) 2_555 1_555 n
C(1) C(2) C(1) 34.29(26) 3_555 4_555 n
C(1) C(2) C(2) 85.89(20) 3_555 2_555 n
C(1) C(2) C(2) 84.18(28) 3_555 3_555 n
C(1) C(2) C(2) 85.89(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) 51.60(15) 4_555 2_555 n
C(1) C(2) C(2) 61.37(15) 4_555 3_555 n
C(1) C(2) C(2) 86.77(16) 4_555 4_555 n
C(1) C(2) C(3) 121.42(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) 73.40(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) 66.16(13) 3_555 1_555 n
C(2) C(2) C(3) 73.40(8) 4_555 1_555 n
C(2) C(3) C(2) 33.21(17) 1_555 2_555 n
C(2) C(3) C(2) 47.67(25) 1_555 3_555 n
C(2) C(3) C(2) 33.21(17) 1_555 4_555 n
C(2) C(3) C(2) 33.21(17) 2_555 3_555 n
C(2) C(3) C(2) 47.67(25) 2_555 4_555 n
C(2) C(3) C(2) 33.21(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) 0.741(5) 2_555 n
C(1) C(1) 1.047(7) 3_555 n
C(1) C(1) 0.741(5) 4_555 n
C(1) N 1.4672(33) 1_555 n
C(1) C(2) 1.542(4) 1_555 n
C(1) C(2) 1.3111(33) 2_555 n
C(1) C(2) 1.0301(33) 3_555 n
C(1) C(2) 1.3111(33) 4_555 n
N C(1) 1.4672(33) 1_555 n
N C(1) 1.4672(33) 2_555 n
N C(1) 1.4672(33) 3_555 n
N C(1) 1.4672(33) 4_555 n
C(2) C(1) 1.542(4) 1_555 n
C(2) C(1) 1.3111(33) 2_555 n
C(2) C(1) 1.0301(33) 3_555 n
C(2) C(1) 1.3111(33) 4_555 n
C(2) C(2) 0.888(5) 2_555 n
C(2) C(2) 1.256(7) 3_555 n
C(2) C(2) 0.888(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
21875.0 0.0 -36405828.00000 .
20920.0 0.0 -35505508.00000 .
20071.0 0.0 -34626012.00000 .
19544.0 0.0 -33766848.00000 .
18768.0 0.0 -32927602.00000 .
17944.0 0.0 -32107834.00000 .
17283.0 0.0 -31307146.00000 .
16923.0 0.0 -30525100.00000 .
16058.0 0.0 -29761292.00000 .
15666.0 0.0 -29015344.00000 .
15210.0 0.0 -28286850.00000 .
14841.0 0.0 -27575422.00000 .
14397.0 0.0 -26880706.00000 .
13948.0 0.0 -26202340.00000 .
13419.0 0.0 -25539930.00000 .
13059.0 0.0 -24893160.00000 .
12765.0 0.0 -24261662.00000 .
12365.0 0.0 -23645148.00000 .
11894.0 0.0 -23043230.00000 .
11679.0 0.0 -22455612.00000 .
11183.0 0.0 -21881968.00000 .
11015.0 0.0 -21321994.00000 .
10707.0 0.0 -20775392.00000 .
10417.0 0.0 -20241850.00000 .
10051.0 0.0 -19721090.00000 .
10112.0 0.0 -19212832.00000 .
9479.0 0.0 -18716768.00000 .
9082.0 0.0 -18232656.00000 .
9021.0 0.0 -17760220.00000 .
9009.0 0.0 -17299192.00000 .
8520.0 0.0 -16849320.00000 .
8439.0 0.0 -16410340.00000 .
8185.0 0.0 -15982031.00000 .
7885.0 0.0 -15564135.00000 .
7667.0 0.0 -15156418.00000 .
7765.0 0.0 -14758655.00000 .
7389.0 0.0 -14370610.00000 .
7187.0 0.0 -13992069.00000 .
7236.0 0.0 -13622816.00000 .
7029.0 0.0 -13262636.00000 .
6914.0 0.0 -12911318.00000 .
6716.0 0.0 -12568668.00000 .
6482.0 0.0 -12234484.00000 .
6350.0 0.0 -11908568.00000 .
6340.0 0.0 -11590741.00000 .
6140.0 0.0 -11280799.00000 .
6051.0 0.0 -10978575.00000 .
5864.0 0.0 -10683884.00000 .
5896.0 0.0 -10396547.00000 .
5764.0 0.0 -10116402.00000 .
5675.0 0.0 -9843282.00000 .
5559.0 0.0 -9577011.00000 .
5446.0 0.0 -9317442.00000 .
5562.0 0.0 -9064422.00000 .
5409.0 0.0 -8817785.00000 .
5226.0 0.0 -8577381.00000 .
5252.0 0.0 -8343071.00000 .
5224.0 0.0 -8114720.00000 .
4968.0 0.0 -7892164.00000 .
4956.0 0.0 -7675286.00000 .
4883.0 0.0 -7463943.00000 .
4749.0 0.0 -7258010.50000 .
4743.0 0.0 -7057351.50000 .
4534.0 0.0 -6861845.00000 .
4502.0 0.0 -6671369.00000 .
4643.0 0.0 -6485806.00000 .
4464.0 0.0 -6305030.00000 .
4439.0 0.0 -6128934.00000 .
4237.0 0.0 -5957400.50000 .
4362.0 0.0 -5790329.50000 .
4215.0 0.0 -5627597.00000 .
4103.0 0.0 -5469111.00000 .
4105.0 0.0 -5314767.50000 .
4158.0 0.0 -5164468.50000 .
3988.0 0.0 -5018109.50000 .
4005.0 0.0 -4875594.50000 .
4001.0 0.0 -4736833.50000 .
3946.0 0.0 -4601735.50000 .
3815.0 0.0 -4470206.00000 .
3914.0 0.0 -4342163.50000 .
3940.0 0.0 -4217520.50000 .
3802.0 0.0 -4096191.50000 .
3705.0 0.0 -3978099.00000 .
3662.0 0.0 -3863157.75000 .
3583.0 0.0 -3751294.00000 .
3576.0 0.0 -3642431.25000 .
3531.0 0.0 -3536491.00000 .
3532.0 0.0 -3433408.00000 .
3477.0 0.0 -3333105.50000 .
3463.0 0.0 -3235514.25000 .
3452.0 0.0 -3140566.25000 .
3290.0 0.0 -3048196.00000 .
3401.0 0.0 -2958343.25000 .
3431.0 0.0 -2870940.75000 .
3251.0 0.0 -2785924.50000 .
3303.0 0.0 -2703235.75000 .
3235.0 0.0 -2622819.50000 .
3214.0 0.0 -2544611.25000 .
3156.0 0.0 -2468561.00000 .
3144.0 0.0 -2394613.75000 .
3213.0 0.0 -2322710.25000 .
3104.0 0.0 -2252803.25000 .
3088.0 0.0 -2184836.25000 .
3022.0 0.0 -2118768.00000 .
2958.0 0.0 -2054547.00000 .
2935.0 0.0 -1992117.00000 .
2987.0 0.0 -1931442.62500 .
2920.0 0.0 -1872470.50000 .
2865.0 0.0 -1815162.12500 .
2852.0 0.0 -1759473.75000 .
2842.0 0.0 -1705359.25000 .
2883.0 0.0 -1652782.62500 .
2908.0 0.0 -1601697.50000 .
2656.0 0.0 -1552070.12500 .
2772.0 0.0 -1503863.12500 .
2765.0 0.0 -1457031.87500 .
2703.0 0.0 -1411547.62500 .
2725.0 0.0 -1367369.25000 .
2711.0 0.0 -1324466.75000 .
2725.0 0.0 -1282805.75000 .
2690.0 0.0 -1242347.50000 .
2649.0 0.0 -1203067.00000 .
2645.0 0.0 -1164928.62500 .
2583.0 0.0 -1127903.25000 .
2563.0 0.0 -1091962.25000 .
2572.0 0.0 -1057072.50000 .
2374.0 0.0 -1023210.37500 .
2544.0 0.0 -990343.75000 .
2485.0 0.0 -958448.31250 .
2428.0 0.0 -927499.50000 .
2461.0 0.0 -897466.37500 .
2384.0 0.0 -868328.87500 .
2398.0 0.0 -840058.31250 .
2416.0 0.0 -812634.12500 .
2352.0 0.0 -786033.68750 .
2401.0 0.0 -760230.50000 .
2495.0 0.0 -735205.93750 .
2340.0 0.0 -710936.12500 .
2382.0 0.0 -687401.93750 .
2349.0 0.0 -664583.75000 .
2252.0 0.0 -642458.25000 .
2298.0 0.0 -621009.12500 .
2309.0 0.0 -600214.56250 .
2185.0 0.0 -580058.93750 .
2238.0 0.0 -560524.81250 .
2235.0 0.0 -541591.25000 .
2199.0 0.0 -523244.84375 .
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264.0 . . .
