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#$Date: 2016-03-23 16:27:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/75/4327589.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_4327589
loop_
_publ_author_name
'Grigori V. Vajenine'
'Gudrun Auffermann'
'Yurii Prots'
'Walter Schnelle'
'Reinhard K. Kremer'
'Arndt Simon'
'R\"udiger Kniep'
_publ_contact_author             'R. Kniep'
_publ_contact_author_email       kniep@cpfs.mpg.de
_publ_contact_author_fax         +49-351-46463002
_publ_contact_author_phone       +49-351-46463001
_publ_section_title
;
 Preparation, Crystal Structure, and Properties of Barium Pernitride, BaN2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4866
_journal_page_last               4870
_journal_paper_doi               10.1021/ic010263+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Ba N2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2001-03-15T19:18
_audit_update_record             ' 2001-03-15T19:18:56   ?'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.876(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.1745(1)
_cell_length_b                   4.3963(1)
_cell_length_c                   7.2393(1)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    295
_cell_volume                     220.684(7)
_diffrn_ambient_temperature      295
_diffrn_detector                 3He-detectos
_diffrn_measurement_device
'POLARIS, ISIS, Rutherford Appleton Laboratory, Chilton, U.K.'
_diffrn_measurement_method       '58 3He-detectors, backscattering bank'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     'time-of-flight experiments'
_pd_block_id                     BaN2
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_prof_R_factor        .0444
_reflns_d_resolution_high        0.5
_reflns_d_resolution_low         3.2
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_cod_data_source_file            ic0102632B_2.cif
_cod_data_source_block           BaN2_publ
_cod_original_cell_volume        220.68(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4327589
#BEGIN Tags that were not found in dictionaries:
_cell_measurement_d_min          0.5
_cell_measurement_d_max          3.2
_pd_instr_radiation_probe        neutron
_pd_proc_ls_prof_r_factor_on_i   .0235
_pd_meas_d_range_min             0.3
_pd_meas_d_range_max             8.5
_pd_proc_d_range_min             0.5
_pd_proc_d_range_max             3.2
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+0.5
-x,-y,-z
x,-y,z+0.5
x+0.5,y+0.5,z
-x+0.5,y+0.5,-z+0.5
-x+0.5,-y+0.5,-z
x+0.5,-y+0.5,z+0.5
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ba 0.00000 0.2004(6) 0.25000 1.0 Biso 0.40(4) 4
N 0.2970(2) 0.1463(4) 0.0454(3) 1.0 Biso 0.87(1) 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
BA 4.0
N 8.0
loop_
_reflns_number_observed
995