#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516216.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_1516216
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                   6.28240(7)
_cell_length_b                   6.2824
_cell_length_c                   7.42752(18)
_cell_volume                     293.153(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.81791
_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|110|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           2011-07-21T08:58:33
_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:    522.469     2:   -329.629     3:    25.3318     4:    86.3256    
      5:   -77.9538     6:   0.194822     7:    71.1421     8:   -78.1147    
      9:    36.2367    10:    10.1840    11:   -29.8443    12:    25.9447    
     13:   -6.90469    14:   -7.77092    15:    4.37425    16:    2.47825    
     17:   -1.78429    18:  -0.472509    19:    2.18280    20:   8.048290E-02
     21:   -3.81004    22:    2.57775    23:  -0.590255    24:   -1.62560    
     25:    2.89612    26:   -1.59055    27:  -0.672727    28:    1.43648    
     29:   -1.05119    30:   0.441921    
;
_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        0.0430
_pd_proc_ls_prof_wR_expected     0.0406
_pd_proc_ls_prof_wR_factor       0.0561
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.15073
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.098
_reflns_d_resolution_low         7.428
_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            383K.cif
_cod_data_source_block           110_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        293.154(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516216
#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 0.1223(9) 2
C C(1) 0.25 0.3324(6) 0.28982(32) 0.25 Uiso 0.0806(17) 8
N N 0.25 0.25 0.10512(28) 1.0 Uiso 0.0806(17) 2
C C(2) 0.25 0.1486(5) 0.42748(27) 0.25 Uiso 0.0806(17) 8
C C(3) 0.25 0.25 0.6182(4) 1.0 Uiso 0.0806(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 75.54(9) 2_555 1_555 n
C(1) C(1) C(2) 58.04(8) 2_555 1_555 n
C(1) C(1) C(2) 93.69(15) 2_555 2_555 n
C(1) C(1) C(2) 94.70(19) 2_555 3_555 n
C(1) C(1) C(2) 51.49(14) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.33(14) 3_555 1_555 n
C(1) C(1) C(2) 41.53(15) 3_555 1_555 n
C(1) C(1) C(2) 66.75(15) 3_555 2_555 n
C(1) C(1) C(2) 96.65(27) 3_555 3_555 n
C(1) C(1) C(2) 66.75(15) 3_555 4_555 n
C(1) C(1) N 75.54(9) 4_555 1_555 n
C(1) C(1) C(2) 58.04(8) 4_555 1_555 n
C(1) C(1) C(2) 51.49(14) 4_555 2_555 n
C(1) C(1) C(2) 94.70(19) 4_555 3_555 n
C(1) C(1) C(2) 93.69(15) 4_555 4_555 n
N C(1) C(2) 110.86(24) 1_555 1_555 n
N C(1) C(2) 126.18(23) 1_555 2_555 n
N C(1) C(2) 166.0(4) 1_555 3_555 n
N C(1) C(2) 126.18(23) 1_555 4_555 n
C(2) C(1) C(2) 35.65(16) 1_555 2_555 n
C(2) C(1) C(2) 55.12(30) 1_555 3_555 n
C(2) C(1) C(2) 35.65(16) 1_555 4_555 n
C(2) C(1) C(2) 43.20(23) 2_555 3_555 n
C(2) C(1) C(2) 58.12(28) 2_555 4_555 n
C(2) C(1) C(2) 43.20(23) 3_555 4_555 n
C(1) N C(1) 28.91(19) 1_555 2_555 n
C(1) N C(1) 41.34(27) 1_555 3_555 n
C(1) N C(1) 28.91(19) 1_555 4_555 n
C(1) N C(1) 28.91(19) 2_555 3_555 n
C(1) N C(1) 41.34(27) 2_555 4_555 n
C(1) N C(1) 28.91(19) 3_555 4_555 n
C(1) C(2) C(1) 28.27(17) 1_555 2_555 n
C(1) C(2) C(1) 41.82(31) 1_555 3_555 n
C(1) C(2) C(1) 28.27(17) 1_555 4_555 n
C(1) C(2) C(2) 58.04(8) 1_555 2_555 n
C(1) C(2) C(2) 41.53(15) 1_555 3_555 n
C(1) C(2) C(2) 58.04(8) 1_555 4_555 n
C(1) C(2) C(3) 107.33(22) 1_555 1_555 n
C(1) C(2) C(1) 33.81(25) 2_555 3_555 n
C(1) C(2) C(1) 46.51(30) 2_555 4_555 n
C(1) C(2) C(2) 86.31(15) 2_555 2_555 n
C(1) C(2) C(2) 60.94(14) 2_555 3_555 n
C(1) C(2) C(2) 51.49(14) 2_555 4_555 n
C(1) C(2) C(3) 120.81(22) 2_555 1_555 n
C(1) C(2) C(1) 33.81(25) 3_555 4_555 n
C(1) C(2) C(2) 85.30(19) 3_555 2_555 n
C(1) C(2) C(2) 83.35(27) 3_555 3_555 n
C(1) C(2) C(2) 85.30(19) 3_555 4_555 n
C(1) C(2) C(3) 149.1(4) 3_555 1_555 n
C(1) C(2) C(2) 51.49(14) 4_555 2_555 n
C(1) C(2) C(2) 60.94(14) 4_555 3_555 n
C(1) C(2) C(2) 86.31(15) 4_555 4_555 n
C(1) C(2) C(3) 120.81(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) 73.15(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) 65.79(12) 3_555 1_555 n
C(2) C(2) C(3) 73.15(8) 4_555 1_555 n
C(2) C(3) C(2) 33.71(16) 1_555 2_555 n
C(2) C(3) C(2) 48.41(24) 1_555 3_555 n
C(2) C(3) C(2) 33.71(16) 1_555 4_555 n
C(2) C(3) C(2) 33.71(16) 2_555 3_555 n
C(2) C(3) C(2) 48.41(24) 2_555 4_555 n
C(2) C(3) C(2) 33.71(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) 0.732(5) 2_555 n
C(1) C(1) 1.035(7) 3_555 n
C(1) C(1) 0.732(5) 4_555 n
C(1) N 1.4662(32) 1_555 n
C(1) C(2) 1.542(4) 1_555 n
C(1) C(2) 1.3111(32) 2_555 n
C(1) C(2) 1.0294(31) 3_555 n
C(1) C(2) 1.3111(32) 4_555 n
N C(1) 1.4662(32) 1_555 n
N C(1) 1.4662(32) 2_555 n
N C(1) 1.4662(32) 3_555 n
N C(1) 1.4662(32) 4_555 n
C(2) C(1) 1.542(4) 1_555 n
C(2) C(1) 1.3111(32) 2_555 n
C(2) C(1) 1.0294(31) 3_555 n
C(2) C(1) 1.3111(32) 4_555 n
C(2) C(2) 0.901(5) 2_555 n
C(2) C(2) 1.274(6) 3_555 n
C(2) C(2) 0.901(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
21762.0 0.0 -14237526.00000 .
20737.0 0.0 -13879035.00000 .
20071.0 0.0 -13528977.00000 .
19565.0 0.0 -13187151.00000 .
18605.0 0.0 -12853385.00000 .
18034.0 0.0 -12527499.00000 .
17469.0 0.0 -12209330.00000 .
16680.0 0.0 -11898696.00000 .
16341.0 0.0 -11595434.00000 .
15768.0 0.0 -11299386.00000 .
15272.0 0.0 -11010387.00000 .
14627.0 0.0 -10728277.00000 .
14241.0 0.0 -10452911.00000 .
13951.0 0.0 -10184141.00000 .
13618.0 0.0 -9921805.00000 .
12821.0 0.0 -9665774.00000 .
12450.0 0.0 -9415896.00000 .
12183.0 0.0 -9172053.00000 .
11876.0 0.0 -8934089.00000 .
11492.0 0.0 -8701878.00000 .
11244.0 0.0 -8475292.00000 .
10797.0 0.0 -8254202.50000 .
10698.0 0.0 -8038489.00000 .
10138.0 0.0 -7828024.00000 .
9987.0 0.0 -7622694.00000 .
9582.0 0.0 -7422384.00000 .
9380.0 0.0 -7226969.50000 .
9096.0 0.0 -7036350.00000 .
9018.0 0.0 -6850414.00000 .
8690.0 0.0 -6669052.50000 .
8594.0 0.0 -6492161.00000 .
8209.0 0.0 -6319634.00000 .
8128.0 0.0 -6151379.50000 .
8013.0 0.0 -5987293.00000 .
7843.0 0.0 -5827280.00000 .
7588.0 0.0 -5671247.50000 .
7241.0 0.0 -5519100.50000 .
7139.0 0.0 -5370752.00000 .
6931.0 0.0 -5226113.50000 .
6877.0 0.0 -5085098.00000 .
6653.0 0.0 -4947619.00000 .
6580.0 0.0 -4813598.50000 .
6522.0 0.0 -4682954.00000 .
6286.0 0.0 -4555605.50000 .
6250.0 0.0 -4431480.00000 .
6230.0 0.0 -4310495.00000 .
6041.0 0.0 -4192582.25000 .
5863.0 0.0 -4077667.00000 .
5854.0 0.0 -3965677.25000 .
5620.0 0.0 -3856546.50000 .
5665.0 0.0 -3750207.50000 .
5460.0 0.0 -3646589.25000 .
5499.0 0.0 -3545631.75000 .
5354.0 0.0 -3447273.75000 .
5238.0 0.0 -3351447.25000 .
5247.0 0.0 -3258092.25000 .
5210.0 0.0 -3167152.50000 .
5157.0 0.0 -3078573.25000 .
4974.0 0.0 -2992288.50000 .
4847.0 0.0 -2908251.00000 .
4922.0 0.0 -2826403.00000 .
4830.0 0.0 -2746694.25000 .
4555.0 0.0 -2669069.50000 .
4563.0 0.0 -2593480.25000 .
4450.0 0.0 -2519877.25000 .
4486.0 0.0 -2448212.75000 .
4408.0 0.0 -2378436.50000 .
4261.0 0.0 -2310505.50000 .
4238.0 0.0 -2244372.50000 .
4302.0 0.0 -2179996.75000 .
4218.0 0.0 -2117329.00000 .
4144.0 0.0 -2056332.12500 .
4075.0 0.0 -1996964.50000 .
3970.0 0.0 -1939186.37500 .
4017.0 0.0 -1882956.25000 .
3936.0 0.0 -1828235.50000 .
3832.0 0.0 -1774988.25000 .
3794.0 0.0 -1723177.62500 .
3651.0 0.0 -1672766.12500 .
3838.0 0.0 -1623721.12500 .
3644.0 0.0 -1576007.25000 .
3656.0 0.0 -1529590.75000 .
3591.0 0.0 -1484440.50000 .
3514.0 0.0 -1440522.37500 .
3568.0 0.0 -1397807.00000 .
3485.0 0.0 -1356263.75000 .
3550.0 0.0 -1315861.25000 .
3428.0 0.0 -1276573.62500 .
3347.0 0.0 -1238370.25000 .
3414.0 0.0 -1201223.62500 .
3361.0 0.0 -1165106.50000 .
3378.0 0.0 -1129992.87500 .
3302.0 0.0 -1095858.62500 .
3266.0 0.0 -1062677.25000 .
3265.0 0.0 -1030423.18750 .
3234.0 0.0 -999073.12500 .
3129.0 0.0 -968605.25000 .
3156.0 0.0 -938993.93750 .
3185.0 0.0 -910219.37500 .
3085.0 0.0 -882259.56250 .
2971.0 0.0 -855091.31250 .
3070.0 0.0 -828695.68750 .
3041.0 0.0 -803050.50000 .
2960.0 0.0 -778139.25000 .
2927.0 0.0 -753941.62500 .
2910.0 0.0 -730435.50000 .
2894.0 0.0 -707606.75000 .
2805.0 0.0 -685434.43750 .
2816.0 0.0 -663903.25000 .
2806.0 0.0 -642995.87500 .
2749.0 0.0 -622694.37500 .
2731.0 0.0 -602984.25000 .
2784.0 0.0 -583847.50000 .
2705.0 0.0 -565270.75000 .
2794.0 0.0 -547239.18750 .
2630.0 0.0 -529735.43750 .
2685.0 0.0 -512748.12500 .
2693.0 0.0 -496261.12500 .
2562.0 0.0 -480262.53125 .
2623.0 0.0 -464739.00000 .
2573.0 0.0 -449675.34375 .
2623.0 0.0 -435061.65625 .
2571.0 0.0 -420884.12500 .
2498.0 0.0 -407131.21875 .
2524.0 0.0 -393791.81250 .
2457.0 0.0 -380852.96875 .
2538.0 0.0 -368305.40625 .
2433.0 0.0 -356136.59375 .
2397.0 0.0 -344337.09375 .
2444.0 0.0 -332897.18750 .
2445.0 0.0 -321805.00000 .
2348.0 0.0 -311052.62500 .
2356.0 0.0 -300628.87500 .
2316.0 0.0 -290525.78125 .
2316.0 0.0 -280734.50000 .
2350.0 0.0 -271244.84375 .
2346.0 0.0 -262049.43750 .
2283.0 0.0 -253139.15625 .
2301.0 0.0 -244506.48438 .
2260.0 0.0 -236143.79688 .
2255.0 0.0 -228042.18750 .
2145.0 0.0 -220195.23438 .
2180.0 0.0 -212594.56250 .
2183.0 0.0 -205234.10938 .
2139.0 0.0 -198107.07813 .
2194.0 0.0 -191205.46875 .
2072.0 0.0 -184524.06250 .
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2169.0 0.0 -171793.64063 .
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250.0 . . .
