#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:24:53 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/28/7232823.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_7232823
loop_
_publ_author_name
'Larsen, Anders S.'
'Olsen, Mark A.'
'Moustafa, Hadeel'
'Larsen, Flemming H.'
'Sauer, Stephan P. A.'
'Rantanen, Jukka'
'Madsen, Anders Ø.'
_publ_section_title
;
 Determining short-lived solid forms during phase transformations using
 molecular dynamics
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              4020
_journal_paper_doi               10.1039/C9CE00460B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         C7H8N4O2
_chemical_formula_sum            'C7 H8 N4 O2'
_chemical_name_common            Theophylline
_chemical_name_systematic        1,3-dimethylxanthine
_chemical_properties_physical
'hygroscopic, air-sensitive, moisture-sensitive,Air-sensitive,Moisture-sensitive,Hygroscopic'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2018-05-09 deposited with the CCDC.    2019-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.69(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   4.5310(7)
_cell_length_b                   11.5783(1)
_cell_length_c                   15.7188(2)
_cell_volume                     822.92(13)
_computing_structure_refinement  DASH
_computing_structure_solution
'Molecular Dynamics simulation of dehydration'
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method
'a moist paste of the monohydrate was dehydrated under vacuum for three days'
_pd_meas_2theta_range_inc        0.0205
_pd_meas_2theta_range_max        70.00
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        3177
_pd_proc_ls_background_function  'Monte Carlo low pass filter'
_pd_proc_ls_profile_function     'spherical harmonics'
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   8.0
_cod_data_source_file            c9ce00460b2.cif
_cod_data_source_block           global
_cod_depositor_comments          'Adding full bibliography for 7232823.cif.'
_cod_original_cell_volume        822.9
_cod_original_formula_sum        C7H8N4O2
_cod_database_code               7232823
_riet_meas_datafile_calibrated   true
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
O1 0.43834 -0.25346 0.22347 1.000 Uiso 0.0025
O3 -0.27551 -0.50549 0.11029 1.000 Uiso 0.0025
N1 0.21950 -0.20856 0.09162 1.000 Uiso 0.0025
N3 0.08372 -0.37845 0.16540 1.000 Uiso 0.0025
N5 -0.02186 -0.18657 -0.05086 1.000 Uiso 0.0025
N7 -0.30317 -0.34698 -0.04790 1.000 Uiso 0.0025
H15 -0.45843 -0.40941 -0.07034 1.000 Uiso 0.0050
C1 0.02809 -0.24206 0.02511 1.000 Uiso 0.0025
C3 -0.14035 -0.34184 0.02926 1.000 Uiso 0.0025
C5 0.25787 -0.27818 0.16344 1.000 Uiso 0.0025
C7 -0.12588 -0.41561 0.10118 1.000 Uiso 0.0025
C9 0.13348 -0.44898 0.24239 1.000 Uiso 0.0025
H1 0.10328 -0.39650 0.29931 1.000 Uiso 0.0050
H3 0.35979 -0.48306 0.24500 1.000 Uiso 0.0050
H5 -0.02462 -0.52052 0.23804 1.000 Uiso 0.0050
C11 0.38926 -0.10220 0.08492 1.000 Uiso 0.0025
H9 0.49207 -0.10201 0.02386 1.000 Uiso 0.0050
H11 0.55886 -0.10000 0.13747 1.000 Uiso 0.0050
C13 -0.22462 -0.25389 -0.09334 1.000 Uiso 0.0025
H13 -0.32055 -0.23747 -0.15747 1.000 Uiso 0.0050
H7 0.24243 -0.02684 0.08770 1.000 Uiso 0.0050
loop_
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5.0 2028.33
5.0205 1978.67
5.0409 1950.0
5.0614 1971.0
5.0819 2007.67
5.1023 1934.33
5.1228 1961.33
5.1432 1929.33
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5.4093 1843.67
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5.4911 1864.0
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