#------------------------------------------------------------------------------
#$Date: 2016-06-01 05:24:10 +0200 (Wed 01 de Jun de 2016) $
#$Revision: 183192 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/53/7225384.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_7225384
loop_
_publ_author_name
'Braun, Doris E.'
'Oberacher, Herbert'
'Arnhard, Kathrin'
'Orlova, Maria'
'Griesser, Ulrich J.'
_publ_section_title
;
 4-Aminoquinaldine monohydrate polymorphism: prediction and impurity aided
 discovery of a difficult to access stable form
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4053
_journal_paper_doi               10.1039/C5CE01758K
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        synthesis
_chemical_formula_analytical     'C10 H12 N2 O'
_chemical_formula_moiety         'C10 H10 N2, H2 O'
_chemical_formula_structural     'C10 H12 N2 O'
_chemical_formula_sum            'C10 H12 N2 O'
_chemical_formula_weight         176.22
_chemical_melting_point          386
_chemical_name_common            '4-aminoquinaldine monohydrate'
_chemical_name_systematic        ' 2-Methyl-4-quinolinamine'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2015-08-19 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.226(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.7832(5)
_cell_length_b                   12.0775(4)
_cell_length_c                   16.3371(5)
_cell_measurement_temperature    290
_cell_volume                     943.07(11)
_computing_structure_refinement  FULLPROF.2000
_diffrn_ambient_temperature      290
_diffrn_detector_type            'Mythen 1K'
_diffrn_measurement_device_type  'STOE stadi mp'
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'X-ray tube'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'Not Measured'
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.009001
_pd_meas_2theta_range_max        120.20000
_pd_meas_2theta_range_min        5.05400
_pd_meas_number_of_points        12795
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.009001
_pd_proc_2theta_range_max        120.2071
_pd_proc_2theta_range_min        5.0611
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        4.29
_pd_proc_ls_prof_wR_expected     3.01
_pd_proc_ls_prof_wR_factor       5.82
_pd_proc_wavelength              1.540560
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   3.71
_refine_ls_number_parameters     23
_refine_ls_number_reflns         1824
_refine_ls_number_restraints     36
_refine_ls_R_I_factor            7.0966
_cod_data_source_file            c5ce01758k2.cif
_cod_data_source_block           4-aminoquinaldine_monohydrate_B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7225384
_pd_proc_ls_prof_cr_factor       15.6578
_pd_proc_ls_prof_cwr_factor      13.9786
_pd_proc_ls_prof_cwr_expected    7.2255
_pd_proc_ls_prof_chi2            3.71
_pd_proc_ls_prof_echi2           3.71
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
C1 0.4395(7) 0.2430(7) 0.2273(7) 4.00(4) 1.000 Uiso C
C2 0.4709(7) 0.1640(7) 0.2897(7) 4.00(4) 1.000 Uiso C
C3 0.3230(7) 0.1725(7) 0.3615(7) 4.00(4) 1.000 Uiso C
C4 0.1436(7) 0.2669(7) 0.3698(7) 4.00(4) 1.000 Uiso C
C5 -0.0099(7) 0.2878(7) 0.4405(7) 4.00(4) 1.000 Uiso C
C6 -0.1792(7) 0.3800(7) 0.4449(7) 4.00(4) 1.000 Uiso C
C7 -0.2025(7) 0.4543(7) 0.3785(7) 4.00(4) 1.000 Uiso C
C8 -0.0554(7) 0.4361(7) 0.3089(7) 4.00(4) 1.000 Uiso C
C9 0.1220(7) 0.3429(7) 0.3026(7) 4.00(4) 1.000 Uiso C
C10 0.6001(7) 0.2323(7) 0.1505(7) 4.00(4) 1.000 Uiso C
H1 0.5111 0.0387 0.4158 4.21(3) 1.00000 Uiso H
H2 0.2816 0.1036 0.4776 4.21(3) 1.00000 Uiso H
H3 0.6118 0.0941 0.2821 4.21(3) 1.00000 Uiso H
H4 0.0032 0.2305 0.4920 4.21(3) 1.00000 Uiso H
H5 -0.2962 0.3957 0.4997 4.21(3) 1.00000 Uiso H
H6 -0.3390 0.5263 0.3821 4.21(3) 1.00 Uiso H
H7 -0.0737 0.4932 0.2573 4.21(3) 1.000 Uiso H
H8 0.7580 0.1674 0.1562 4.21(3) 1.00 Uiso H
H9 0.4591 0.2133 0.0984 4.21(3) 1.00 Uiso H
H10 0.7045 0.3099 0.1364 4.21(3) 1.000 Uiso H
N1 0.2763(6) 0.3270(6) 0.2367(6) 3.98(3) 1.0 Uiso N
N2 0.3452(6) 0.0908(6) 0.4197(6) 3.98(3) 1.00 Uiso N
H11 0.2010 0.4042 0.1444 4.16(3) 1.00 Uiso H
H12 0.0017 0.4871 0.0925 4.16(3) 1.00 Uiso H
O1 0.1767(6) 0.4429(6) 0.0909(6) 4.15(3) 1.00 Uiso O
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C10 120.4(8)
C2 C1 N1 119.7(8)
C10 C1 N1 119.7(8)
C1 C2 C3 121.2(8)
C1 C2 H3 119.5
C3 C2 H3 119.2
C2 C3 C4 117.4(8)
C2 C3 N2 120.1(8)
C4 C3 N2 122.4(8)
C3 C4 C5 123.3(8)
C3 C4 C9 117.5(8)
C5 C4 C9 119.1(8)
C4 C5 C6 120.7(8)
C4 C5 H4 120.0
C6 C5 H4 119.1
C5 C6 C7 120.1(8)
C5 C6 H5 120.2
C7 C6 H5 119.5
C6 C7 C8 120.4(8)
C6 C7 H6 119.7
C8 C7 H6 119.8
C7 C8 C9 120.9(8)
C7 C8 H7 120.5
C9 C8 H7 118.5
C4 C9 C8 118.6(8)
C4 C9 N1 119.8(8)
C8 C9 N1 121.4(8)
C1 C10 H8 111.4
C1 C10 H9 110.4
C1 C10 H10 110.8
H8 C10 H9 108.6
H8 C10 H10 108.3
H9 C10 H10 106.8
C1 N1 C9 124.0(8)
C3 N2 H1 116.1
C3 N2 H2 121.1
H1 N2 H2 114.6
H11 O1 H12 107.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.400(6)
C1 C10 1.502(6)
C1 N1 1.294(6)
C2 C3 1.397(6)
C2 H3 1.09
C3 C4 1.437(6)
C3 N2 1.372(6)
C4 C3 1.437(6)
C4 C5 1.415(6)
C4 C9 1.431(6)
C5 C6 1.380(6)
C5 H4 1.09
C6 C7 1.409(6)
C6 H5 1.09
C7 C8 1.378(6)
C7 H6 1.09
C8 C9 1.416(6)
C8 H7 1.09
C9 N1 1.343(6)
C10 H8 1.09
C10 H9 1.09
C10 H10 1.09
H1 N2 1.01
H2 N2 1.01
H11 O1 0.99
H12 O1 0.99
