#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/81/7108158.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_7108158
loop_
_publ_author_name
'Dario Braga'
'Fabrizia Grepioni'
'Lucia Maini'
'Davide Capucci'
'Saverio Nanna'
'Johan Wouters'
'Luc Aerts'
'Luc Quere'
_publ_section_title
;
 Combining piracetam and lithium salts: ionic co-crystals and co-drugs?
;
_journal_name_full               Chem.Commun.
_journal_page_first              8219
_journal_paper_doi               10.1039/c2cc33855f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C6 H10 N2 O2 Li1 Cl1'
_chemical_formula_sum            'C6 H10 Cl Li N2 O2'
_chemical_formula_weight         184.549
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.8548(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1230(1)
_cell_length_b                   12.1788(2)
_cell_length_c                   8.1089(2)
_cell_volume                     881.74(3)
_computing_cell_refinement       'Topas (Coelho ,2007)'
_computing_data_collection       'Highscore plus'
_computing_structure_refinement  'Topas (Coelho ,2007)'
_computing_structure_solution    'DASH (David, Shankland, 2006)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
X'pert in Debye-Scherrer geometry
;
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_pd_proc_2theta_range_max        90
_pd_proc_2theta_range_min        5
_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr
;
Spherical Harmonics
;
_pd_proc_ls_prof_R_factor        0.022
_pd_proc_ls_prof_wR_expected     0.017
_pd_proc_ls_prof_wR_factor       0.029
_pd_spec_mounting
;
0.5 mm borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_hydrogen_treatment    constr
_cod_data_source_file            c2cc33855f.txt
_cod_data_source_block           PirLiCl
_cod_original_cell_volume        881.7438
_cod_original_sg_symbol_H-M      'P 121/n 1'
_cod_original_formula_sum        'C6 H10 N2 O2 Li1 Cl1'
_cod_database_code               7108158
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cl1 Cl 1 0.55966(18) 0.07474(15) -0.79823(20) 1 2.2237
Li1 Li 1 -0.6207(12) 0.09415(92) -0.0563(14) 1 2.1279
N1z N 1 0.06505 0.85309 0.08331 1 2.317(62)
O2z O 1 0.07364812 0.7162321 -0.3025156 1 2.317(62)
O1z O 1 -0.1878384 0.8834395 0.02703815 1 2.317(62)
N2z N 1 0.0551476 0.6437559 -0.05165169 1 2.317(62)
C1z C 1 -0.0671738 0.87457 0.1281128 1 2.317(62)
C2z C 1 -0.04188464 0.8858666 0.3119739 1 2.317(62)
C3z C 1 0.1286868 0.9004954 0.3726323 1 2.317(62)
C4z C 1 0.1929748 0.8563175 0.2254106 1 2.317(62)
C5z C 1 0.08067264 0.8450224 -0.09038951 1 2.317(62)
C6z C 1 0.07082337 0.7264772 -0.1520119 1 2.317(62)
H1z H 1 -0.05940634 0.9637281 0.3425775 1 2.780(75)
H2z H 1 -0.1107531 0.8364099 0.3585934 1 2.780(75)
H3z H 1 0.1976629 0.9569846 0.4384274 1 2.780(75)
H4z H 1 0.1120195 0.8404129 0.4504192 1 2.780(75)
H5z H 1 0.2724241 0.9059555 0.1998062 1 2.780(75)
H6z H 1 0.2347575 0.7809365 0.250726 1 2.780(75)
H7z H 1 -0.0007309067 0.8887586 -0.1624788 1 2.780(75)
H8z H 1 0.1802994 0.8756783 -0.1001217 1 2.780(75)
H9z H 1 0.05373971 0.6579766 0.07134842 1 2.780(75)
H10z H 1 0.0445124 0.565984 -0.09754942 1 2.780(75)
