#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516213.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_1516213
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             2011-07-21T08:57
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-21T08:57  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                   6.26923(7)
_cell_length_b                   6.26923
_cell_length_c                   7.41088(18)
_cell_volume                     291.272(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                     2011-07-21T08:57|85|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           2011-07-21T08:57:04
_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:    520.837     2:   -335.436     3:    31.7266     4:    81.1124    
      5:   -77.1001     6:   0.498761     7:    69.6738     8:   -77.9212    
      9:    35.3872    10:    10.3978    11:   -29.8326    12:    25.1420    
     13:   -5.77489    14:   -8.11626    15:    3.35507    16:   0.606899    
     17:   -2.36048    18:  -0.617681    19:    1.12647    20:  -0.267938    
     21:   -2.55342    22:    1.34522    23:  -0.820109    24:   -2.39411    
     25:    3.23644    26:   -2.19626    27:   -1.15166    28:    1.66075    
     29:   -2.15402    30:    1.59443    
;
_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        0.0432
_pd_proc_ls_prof_wR_expected     0.0407
_pd_proc_ls_prof_wR_factor       0.0573
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.43
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.14371
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.096
_reflns_d_resolution_low         7.411
_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            358K.cif
_cod_data_source_block           85_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        291.272(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516213
#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 0.1182(9) 2
C C(1) 0.25 0.3328(6) 0.29250(32) 0.25 Uiso 0.0717(16) 8
N N 0.25 0.25 0.10723(28) 1.0 Uiso 0.0717(16) 2
C C(2) 0.25 0.1492(5) 0.43084(28) 0.25 Uiso 0.0717(16) 8
C C(3) 0.25 0.25 0.6226(4) 1.0 Uiso 0.0717(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 75.52(9) 2_555 1_555 n
C(1) C(1) C(2) 58.13(8) 2_555 1_555 n
C(1) C(1) C(2) 93.50(15) 2_555 2_555 n
C(1) C(1) C(2) 94.45(19) 2_555 3_555 n
C(1) C(1) C(2) 51.64(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.30(14) 3_555 1_555 n
C(1) C(1) C(2) 41.70(15) 3_555 1_555 n
C(1) C(1) C(2) 66.69(15) 3_555 2_555 n
C(1) C(1) C(2) 96.30(27) 3_555 3_555 n
C(1) C(1) C(2) 66.69(15) 3_555 4_555 n
C(1) C(1) N 75.52(9) 4_555 1_555 n
C(1) C(1) C(2) 58.13(8) 4_555 1_555 n
C(1) C(1) C(2) 51.64(15) 4_555 2_555 n
C(1) C(1) C(2) 94.45(19) 4_555 3_555 n
C(1) C(1) C(2) 93.50(15) 4_555 4_555 n
N C(1) C(2) 110.99(25) 1_555 1_555 n
N C(1) C(2) 126.26(24) 1_555 2_555 n
N C(1) C(2) 165.6(4) 1_555 3_555 n
N C(1) C(2) 126.26(24) 1_555 4_555 n
C(2) C(1) C(2) 35.37(17) 1_555 2_555 n
C(2) C(1) C(2) 54.60(31) 1_555 3_555 n
C(2) C(1) C(2) 35.37(17) 1_555 4_555 n
C(2) C(1) C(2) 42.80(23) 2_555 3_555 n
C(2) C(1) C(2) 57.62(29) 2_555 4_555 n
C(2) C(1) C(2) 42.80(23) 3_555 4_555 n
C(1) N C(1) 28.95(19) 1_555 2_555 n
C(1) N C(1) 41.40(28) 1_555 3_555 n
C(1) N C(1) 28.95(19) 1_555 4_555 n
C(1) N C(1) 28.95(19) 2_555 3_555 n
C(1) N C(1) 41.40(28) 2_555 4_555 n
C(1) N C(1) 28.95(19) 3_555 4_555 n
C(1) C(2) C(1) 28.37(18) 1_555 2_555 n
C(1) C(2) C(1) 42.01(31) 1_555 3_555 n
C(1) C(2) C(1) 28.37(18) 1_555 4_555 n
C(1) C(2) C(2) 58.13(8) 1_555 2_555 n
C(1) C(2) C(2) 41.70(15) 1_555 3_555 n
C(1) C(2) C(2) 58.13(8) 1_555 4_555 n
C(1) C(2) C(3) 107.72(23) 1_555 1_555 n
C(1) C(2) C(1) 33.91(25) 2_555 3_555 n
C(1) C(2) C(1) 46.61(31) 2_555 4_555 n
C(1) C(2) C(2) 86.50(15) 2_555 2_555 n
C(1) C(2) C(2) 61.19(14) 2_555 3_555 n
C(1) C(2) C(2) 51.64(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) 33.91(25) 3_555 4_555 n
C(1) C(2) C(2) 85.55(19) 3_555 2_555 n
C(1) C(2) C(2) 83.70(27) 3_555 3_555 n
C(1) C(2) C(2) 85.55(19) 3_555 4_555 n
C(1) C(2) C(3) 149.7(4) 3_555 1_555 n
C(1) C(2) C(2) 51.64(15) 4_555 2_555 n
C(1) C(2) C(2) 61.19(14) 4_555 3_555 n
C(1) C(2) C(2) 86.50(15) 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) 73.30(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) 66.02(12) 3_555 1_555 n
C(2) C(2) C(3) 73.30(8) 4_555 1_555 n
C(2) C(3) C(2) 33.40(16) 1_555 2_555 n
C(2) C(3) C(2) 47.96(24) 1_555 3_555 n
C(2) C(3) C(2) 33.40(16) 1_555 4_555 n
C(2) C(3) C(2) 33.40(16) 2_555 3_555 n
C(2) C(3) C(2) 47.96(24) 2_555 4_555 n
C(2) C(3) C(2) 33.40(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) 0.734(5) 2_555 n
C(1) C(1) 1.038(7) 3_555 n
C(1) C(1) 0.734(5) 4_555 n
C(1) N 1.4678(32) 1_555 n
C(1) C(2) 1.541(4) 1_555 n
C(1) C(2) 1.3114(32) 2_555 n
C(1) C(2) 1.0315(32) 3_555 n
C(1) C(2) 1.3114(32) 4_555 n
N C(1) 1.4678(32) 1_555 n
N C(1) 1.4678(32) 2_555 n
N C(1) 1.4678(32) 3_555 n
N C(1) 1.4678(32) 4_555 n
C(2) C(1) 1.541(4) 1_555 n
C(2) C(1) 1.3114(32) 2_555 n
C(2) C(1) 1.0315(32) 3_555 n
C(2) C(1) 1.3114(32) 4_555 n
C(2) C(2) 0.894(5) 2_555 n
C(2) C(2) 1.264(7) 3_555 n
C(2) C(2) 0.894(5) 4_555 n
C(2) C(3) 1.5551(34) 1_555 n
C(3) C(2) 1.5551(34) 1_555 n
C(3) C(2) 1.5551(34) 2_555 n
C(3) C(2) 1.5551(34) 3_555 n
C(3) C(2) 1.5551(34) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21773.0 0.0 -34263960.00000 .
20872.0 0.0 -33397706.00000 .
20210.0 0.0 -32551924.00000 .
19502.0 0.0 -31726120.00000 .
18680.0 0.0 -30919876.00000 .
18235.0 0.0 -30132754.00000 .
17477.0 0.0 -29364356.00000 .
17079.0 0.0 -28614240.00000 .
16393.0 0.0 -27882002.00000 .
15854.0 0.0 -27167262.00000 .
15318.0 0.0 -26469620.00000 .
14688.0 0.0 -25788680.00000 .
14575.0 0.0 -25124092.00000 .
13867.0 0.0 -24475494.00000 .
13487.0 0.0 -23842494.00000 .
12893.0 0.0 -23224772.00000 .
12498.0 0.0 -22621966.00000 .
12289.0 0.0 -22033780.00000 .
11877.0 0.0 -21459836.00000 .
11335.0 0.0 -20899834.00000 .
11194.0 0.0 -20353454.00000 .
11038.0 0.0 -19820388.00000 .
10667.0 0.0 -19300340.00000 .
10372.0 0.0 -18793002.00000 .
10080.0 0.0 -18298096.00000 .
9622.0 0.0 -17815342.00000 .
9366.0 0.0 -17344438.00000 .
9124.0 0.0 -16885140.00000 .
9052.0 0.0 -16437176.00000 .
8763.0 0.0 -16000281.00000 .
8547.0 0.0 -15574201.00000 .
8312.0 0.0 -15158678.00000 .
7941.0 0.0 -14753491.00000 .
8057.0 0.0 -14358386.00000 .
7741.0 0.0 -13973129.00000 .
7664.0 0.0 -13597499.00000 .
7384.0 0.0 -13231262.00000 .
7235.0 0.0 -12874208.00000 .
7041.0 0.0 -12526122.00000 .
6838.0 0.0 -12186792.00000 .
6718.0 0.0 -11856009.00000 .
6678.0 0.0 -11533583.00000 .
6514.0 0.0 -11219313.00000 .
6345.0 0.0 -10913006.00000 .
6231.0 0.0 -10614483.00000 .
6107.0 0.0 -10323545.00000 .
5944.0 0.0 -10040028.00000 .
5838.0 0.0 -9763748.00000 .
5801.0 0.0 -9494531.00000 .
5770.0 0.0 -9232217.00000 .
5495.0 0.0 -8976640.00000 .
5548.0 0.0 -8727631.00000 .
5440.0 0.0 -8485042.00000 .
5319.0 0.0 -8248726.50000 .
5260.0 0.0 -8018518.50000 .
5153.0 0.0 -7794273.50000 .
5147.0 0.0 -7575853.00000 .
4962.0 0.0 -7363126.50000 .
4998.0 0.0 -7155933.50000 .
4924.0 0.0 -6954159.50000 .
4898.0 0.0 -6757664.00000 .
4754.0 0.0 -6566325.50000 .
4649.0 0.0 -6380011.00000 .
4580.0 0.0 -6198602.50000 .
4586.0 0.0 -6021980.50000 .
4414.0 0.0 -5850030.00000 .
4411.0 0.0 -5682629.00000 .
4339.0 0.0 -5519672.50000 .
4282.0 0.0 -5361047.50000 .
4312.0 0.0 -5206655.00000 .
4269.0 0.0 -5056376.50000 .
4196.0 0.0 -4910121.00000 .
4093.0 0.0 -4767788.00000 .
4040.0 0.0 -4629282.00000 .
4007.0 0.0 -4494502.00000 .
4010.0 0.0 -4363355.00000 .
3968.0 0.0 -4235754.50000 .
3889.0 0.0 -4111610.50000 .
3904.0 0.0 -3990833.25000 .
3776.0 0.0 -3873343.50000 .
3696.0 0.0 -3759055.75000 .
3731.0 0.0 -3647888.50000 .
3675.0 0.0 -3539766.25000 .
3740.0 0.0 -3434607.25000 .
3579.0 0.0 -3332340.00000 .
3625.0 0.0 -3232890.75000 .
3636.0 0.0 -3136184.00000 .
3428.0 0.0 -3042156.75000 .
3341.0 0.0 -2950735.00000 .
3492.0 0.0 -2861852.75000 .
3291.0 0.0 -2775444.50000 .
3327.0 0.0 -2691446.75000 .
3242.0 0.0 -2609802.25000 .
3250.0 0.0 -2530446.00000 .
3245.0 0.0 -2453317.00000 .
3107.0 0.0 -2378358.75000 .
3286.0 0.0 -2305519.00000 .
3171.0 0.0 -2234735.50000 .
3188.0 0.0 -2165960.75000 .
3115.0 0.0 -2099141.50000 .
3168.0 0.0 -2034222.00000 .
3040.0 0.0 -1971156.75000 .
3060.0 0.0 -1909892.25000 .
3004.0 0.0 -1850388.25000 .
2978.0 0.0 -1792596.37500 .
3001.0 0.0 -1736463.25000 .
3001.0 0.0 -1681954.50000 .
2919.0 0.0 -1629020.12500 .
2862.0 0.0 -1577622.87500 .
2861.0 0.0 -1527721.37500 .
2891.0 0.0 -1479272.12500 .
2769.0 0.0 -1432240.50000 .
2893.0 0.0 -1386583.00000 .
2729.0 0.0 -1342267.37500 .
2752.0 0.0 -1299258.25000 .
2809.0 0.0 -1257513.62500 .
2754.0 0.0 -1217006.12500 .
2644.0 0.0 -1177697.00000 .
2674.0 0.0 -1139557.75000 .
2640.0 0.0 -1102556.00000 .
2584.0 0.0 -1066655.37500 .
2647.0 0.0 -1031832.06250 .
2643.0 0.0 -998052.81250 .
2594.0 0.0 -965289.93750 .
2629.0 0.0 -933516.68750 .
2467.0 0.0 -902701.93750 .
2478.0 0.0 -872823.43750 .
2476.0 0.0 -843851.12500 .
2483.0 0.0 -815762.18750 .
2352.0 0.0 -788533.37500 .
2298.0 0.0 -762136.12500 .
2417.0 0.0 -736551.37500 .
2451.0 0.0 -711752.43750 .
2375.0 0.0 -687720.06250 .
2303.0 0.0 -664433.06250 .
2299.0 0.0 -641866.87500 .
2400.0 0.0 -620004.00000 .
2268.0 0.0 -598822.31250 .
2341.0 0.0 -578304.00000 .
2312.0 0.0 -558430.50000 .
2284.0 0.0 -539180.68750 .
2219.0 0.0 -520539.06250 .
2182.0 0.0 -502485.53125 .
2159.0 0.0 -485005.56250 .
2335.0 0.0 -468082.84375 .
2171.0 0.0 -451698.25000 .
2122.0 0.0 -435839.21875 .
2176.0 0.0 -420487.68750 .
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249.0 . . .
