#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/8/10/43/8104339.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_8104339
loop_
_publ_author_name
'Obermeyer, A.'
'Borrmann, H.'
'Simon, A.'
_publ_section_title
;
 Die Phasenzusammenh\"ange zwischen kubischem und monoklinem N~2~O~4~
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              129
_journal_page_last               135
_journal_paper_doi               10.1524/zkri.1991.196.14.129
_journal_volume                  196
_journal_year                    1991
_chemical_formula_sum            'N2 O4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.917(1)
_cell_length_b                   4.758(1)
_cell_length_c                   6.441(1)
_cell_measurement_temperature    228.15
_cell_volume                     162.560
_diffrn_ambient_temperature      228.15
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_all         0.0296
_refine_ls_wR_factor_gt          0.0299
_cod_data_source_file            Obermeyer_ZEKRDZ_1991_631.cif
_cod_data_source_block           N1O2
_cod_depositor_comments
;
 The space group, lattice parameters and the atomic coordinates have been
 changed due to the structure being originally uploaded in a different space
 group setting than the one described in the original publication ("-P 2ybc"
 instead of "-P 2yn"). Some additional pieces of information like the R factor
 and the anisotropic parameter values have also been added.

 Antanas Vaitkus,
 2018-06-21
;
_cod_original_cell_volume        162.5601
_cod_original_formula_sum        'N1 O2'
_cod_database_code               8104339
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_12
_atom_site_aniso_U_13
N1 0.046(1) 0.046(1) 0.040(1) -0.002(1) 0.019(1) -0.002(1)
O1 0.070(1) 0.065(1) 0.065(1) 0.015(1) 0.038(1) -0.003(1)
O2 0.055(1) 0.061(1) 0.058(1) 0.004(1) 0.023(1) 0.014(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
N1 N 0.1372(2) 0.0019(2) -0.0207(1) 1 0.044(1)
O1 O 0.1397(2) 0.1892(2) -0.1397(2) 1 0.064(1)
O2 O 0.2769(2) -0.1830(2) 0.0757(2) 1 0.059(1)
