#------------------------------------------------------------------------------
#$Date: 2012-02-03 18:16:24 +0100 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/05/2100520.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_2100520
loop_
_publ_author_name
'Damay, F.'
'Carretero-Genevrier, A.'
'Cousson, A.'
'Rodriguez-Carvajal, J.'
'Van Beek, W.'
'Fillaux, F.'
_publ_section_title
;
 Synchrotron and neutron diffraction study of
 4-methylpyridine-<i>N</i>-oxide at low temperature
;
_journal_coeditor_code           AV5052
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              627
_journal_page_last               633
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C5 D4 N O,(CD3)'
_chemical_formula_sum            'C6 D7 N O'
_chemical_formula_weight         116
_chemical_melting_point          463
_chemical_name_common            N-oxipicoline
_chemical_name_systematic        4-methylpyridine-N-oxide
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   7.9411(2)
_cell_length_b                   7.9411(2)
_cell_length_c                   19.6002(5)
_cell_measurement_temperature    250
_cell_volume                     1236.01(5)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      250
_diffrn_measurement_device_type  'home made powder diffractometer'
_diffrn_radiation_type           'Constant Wavelength neutron'
_diffrn_radiation_wavelength     1.22530
_exptl_crystal_colour            white
_refine_ls_goodness_of_fit_all   1.67
_refine_ls_number_parameters     49
_refine_ls_number_reflns         605
_refine_ls_number_restraints     0
_[local]_cod_data_source_file    av5052.cif
_[local]_cod_data_source_block   250K
_[local]_cod_cif_authors_sg_H-M  'I 41/a m d'
_cod_original_cell_volume        1236.03(6)
_cod_database_code               2100520
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/4,x+3/4,z+1/4
-x+1/2,-y,z+1/2
y+1/4,-x+1/4,z+3/4
-x,y,z
y+3/4,x+3/4,z+1/4
x+1/2,-y,z+1/2
-y+3/4,-x+1/4,z+3/4
-x,-y,-z
y+3/4,-x+1/4,-z+3/4
x+1/2,y,-z+1/2
-y+3/4,x+3/4,-z+1/4
x,-y,-z
-y+1/4,-x+1/4,-z+3/4
-x+1/2,y,-z+1/2
y+1/4,x+3/4,-z+1/4
x+1/2,y+1/2,z+1/2
-y+3/4,x+1/4,z+3/4
-x,-y+1/2,z
y+3/4,-x+3/4,z+1/4
-x+1/2,y+1/2,z+1/2
y+1/4,x+1/4,z+3/4
x,-y+1/2,z
-y+1/4,-x+3/4,z+1/4
-x+1/2,-y+1/2,-z+1/2
y+1/4,-x+3/4,-z+1/4
x,y+1/2,-z
-y+1/4,x+1/4,-z+3/4
x+1/2,-y+1/2,-z+1/2
-y+3/4,-x+3/4,-z+1/4
-x,y+1/2,-z
y+3/4,x+1/4,-z+3/4
loop_
_atom_type_symbol
_atom_type_scat_source
N V.F._Sears_Neutron_News_3_26_(1992)
O V.F._Sears_Neutron_News_3_26_(1992)
C V.F._Sears_Neutron_News_3_26_(1992)
D V.F._Sears_Neutron_News_3_26_(1992)
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
N PI1 0.00000 0.25000 0.56339 0.00000 Uani 1.00000
O PI2 0.00000 0.25000 0.49468 0.00000 Uani 1.00000
C PI3 0.00000 0.10254 0.59687 0.00000 Uani 0.50000
C PI4 0.00000 0.39746 0.59687 0.00000 Uani 0.50000
C PI5 0.00000 0.10206 0.66836 0.00000 Uani 0.50000
C PI6 0.00000 0.39794 0.66836 0.00000 Uani 0.50000
C PI7 0.00000 0.25000 0.70584 0.00000 Uani 1.00000
C PI8 0.00000 0.25000 0.78130 0.00000 Uani 1.00000
D PI9 0.00000 -0.00944 0.56656 0.00000 Uani 0.50000
D PI10 0.00000 0.50944 0.56656 0.00000 Uani 0.50000
D PI11 0.00000 -0.02099 0.69313 0.00000 Uani 0.50000
D PI12 0.00000 0.52099 0.69313 0.00000 Uani 0.50000
D MI2 0.00000 0.14048 0.79950 0.00000 Uani 0.50000
D MI3 0.09485 0.30476 0.79950 0.00000 Uani 0.25000
D MI4 -0.09485 0.30476 0.79950 0.00000 Uani 0.25000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
PI1 0.01725 0.02145 0.00194 0.00000 0.00000 0.00000
PI2 0.02551 0.02663 0.00194 0.00000 0.00000 0.00000
PI3 0.02703 0.02007 0.00214 0.00000 0.00000 -0.00036
PI4 0.02703 0.02007 0.00214 0.00000 0.00000 0.00036
PI5 0.02647 0.01967 0.00214 0.00000 0.00000 0.00022
PI6 0.02647 0.01967 0.00214 0.00000 0.00000 -0.00022
PI7 0.01628 0.02084 0.00194 0.00000 0.00000 0.00000
PI8 0.02460 0.02607 0.00194 0.00000 0.00000 0.00000
PI9 0.05404 0.02128 0.00255 0.00000 0.00000 -0.00107
PI10 0.05404 0.02128 0.00255 0.00000 0.00000 0.00107
PI11 0.05591 0.02034 0.00261 0.00000 0.00000 0.00078
PI12 0.05591 0.02034 0.00261 0.00000 0.00000 -0.00078
MI2 0.19500 0.01947 0.00205 0.00000 0.00000 0.00008
MI3 0.05933 0.15515 0.00210 -0.07833 -0.00011 -0.00004
MI4 0.05933 0.15515 0.00210 0.07833 0.00011 -0.00004
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
PI1 PI2 1.347 yes
PI1 PI3 1.342 yes
PI3 PI4 1.401 yes
PI4 PI5 1.386 yes
PI5 PI6 1.479 yes
PI3 PI7 1.070 yes
PI4 PI8 1.090 yes
PI6 MI2 0.940 yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
PI3 PI1 PI3 121.5 yes
PI1 PI3 PI4 119.4 yes
PI3 PI4 PI5 122.9 yes
PI4 PI5 PI6 122.2 yes
PI4 PI5 PI4 116.0 yes
PI1 PI3 PI7 117.0 yes
PI3 PI4 PI8 116.6 yes
PI5 PI6 MI2 112.3 yes