#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:54:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179160 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/21/4312174.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_4312174
loop_
_publ_author_name
'Gerard Tobías'
'Daniel Beltrán-Porter'
'Oleg I. Lebedev'
'Gustaaf Van Tendeloo'
'Juan Rodríguez-Carvajal'
'Amparo Fuertes'
_publ_section_title
;
 Anion Ordering and Defect Structure in Ruddlesden-Popper Strontium
 Niobium Oxynitrides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8010
_journal_page_last               8017
_journal_paper_doi               10.1021/ic049236k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'N0.36 Nb O3.64 Sr2'
_chemical_name_systematic        ' ?'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.05062(7)
_cell_length_b                   4.05062(7)
_cell_length_c                   12.5936(3)
_cell_volume                     206.630(7)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.22530
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05000
_pd_meas_2theta_range_max        125.45000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        2510
_pd_proc_2theta_range_inc        0.0500
_pd_proc_2theta_range_max        125.4174
_pd_proc_2theta_range_min        -0.0326
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.8488
_pd_proc_ls_prof_wR_expected     7.4828
_pd_proc_ls_prof_wR_factor       5.0236
_pd_proc_wavelength              1.225300
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     24
_refine_ls_number_reflns         133
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.3078
_cod_data_source_file            ic049236ksi20040611_081122_1.cif
_cod_data_source_block           SRNBNO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4312174
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       14.1079
_pd_proc_ls_prof_cwr_factor      12.4590
_pd_proc_ls_prof_chi2            2.7723
_pd_proc_ls_prof_echi2           2.7723
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,y,z
y,x,z
x,-y,z
-y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x,-y,-z
-y,-x,-z
-x,y,-z
y,x,-z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,y+1/2,z+1/2
y+1/2,x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Nb 0.00000 0.00000 0.00000 0.0054(8) 1.00000 Uani NB
Sr 0.00000 0.00000 0.35315(15) 0.0111(7) 1.00000 Uani SR
O1 0.00000 0.50000 0.00000 0.0069(9) 0.639(14) Uani O
N1 0.00000 0.50000 0.00000 0.0069(9) 0.361(14) Uani N
O2 0.00000 0.00000 0.1604(2) 0.0201(12) 1.00000 Uani O
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
_atom_site_aniso_type_symbol
Nb 0.0056(7) 0.0056(7) 0.0050(12) 0.00000 0.00000 0.00000 NB
Sr 0.0125(6) 0.0125(6) 0.0084(9) 0.00000 0.00000 0.00000 SR
O1 0.0056(9) 0.0038(8) 0.0113(11) 0.00000 0.00000 0.00000 O
N1 0.0056(9) 0.0038(8) 0.0113(11) 0.00000 0.00000 0.00000 N
O2 0.0217(8) 0.0217(8) 0.017(2) 0.00000 0.00000 0.00000 O
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
NB 0.70540 V.F._Sears_Neutron_News_3_26_(1992)
SR 0.70200 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
N 0.93600 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
