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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/12/2101279.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101279
loop_
_publ_author_name
'Louër, D.'
'Louër, M.'
'Dzyabchenko, V. A.'
'Agafonov, V.'
'Ceolin, R.'
_publ_section_title
;
 Structure of a metastable phase of piracetami from X-ray powder
 diffraction using the atom--atom potential method
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              182
_journal_page_last               187
_journal_paper_doi               10.1107/S0108768194008840
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C6 H10 N2 O2'
_chemical_formula_weight         142.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 99.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.747(2)
_cell_length_b                   13.418(3)
_cell_length_c                   8.090(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    1.306
_cod_data_source_file            ha0135.cif
_cod_database_code               2101279
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .067(2) .4780(10) .237(2)
C(2) .271(2) .5130(10) .3250(10)
C(3) .413(2) .4470(10) .238(2)
C(4) .289(2) .3620(10) .1460(10)
C(5) -.090(2) .3430(10) .0680(10)
C(6) -.135(2) .2490(10) .1700(10)
N(1) .084(2) .3920(10) .1480(10)
N(2) -.2890(10) .2000(10) .1010(10)
O(1) -.1060(10) .5100(10) .2570(10)
O(2) -.0210(10) .2200(10) .2990(10)
H(21) .279 .585 .297
H(22) .271 .494 .446
H(31) .467 .492 .164
H(32) .513 .424 .333
H(41) .324 .362 .033
H(42) .337 .299 .212
H(51) -.220 .377 .028
H(52) -.053 .302 -.048
H(211) -.296 .201 -.040
H(221) -.273 .128 .144
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(1) N(1) 111(2)
C(2) C(1) O(1) 128(3)
N(1) C(1) O(1) 120(2)
C(1) C(2) C(3) 101.0(10)
C(2) C(3) C(4) 108(2)
C(3) C(4) N(1) 103(2)
C(6) C(5) N(1) 110(2)
C(5) C(6) N(2) 113(2)
C(5) C(6) O(2) 123(2)
N(2) C(6) O(2) 124(2)
N(2) H(211) O(2) 122
N(2) H(221) O(1) 148
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.52(2)
C(1) N(1) 1.37(2)
C(1) O(1) 1.27(2)
C(2) C(3) 1.55(2)
C(3) C(4) 1.54(2)
C(4) N(1) 1.45(2)
C(5) C(6) 1.57(2)
C(5) N(1) 1.41(2)
C(6) N(2) 1.28(2)
C(6) O(2) 1.250(10)
H(211) O(2) 2.12
H(221) O(1) 2.00
