#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/42/2014225.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_2014225
loop_
_publ_author_name
'Ebbinghaus, Stefan G.'
'Weidenkaff, Anke'
'Rachel, Anita'
'Reller, Armin'
_publ_section_title
;
 Powder neutron diffraction of SrNbO₂N at room temperature and 1.5K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i91
_journal_page_last               i93
_journal_paper_doi               10.1107/S0108270104016105
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Sr Nb O2 N'
_chemical_formula_structural     'Sr Nb O2 N'
_chemical_formula_sum            'N3.72 Nb4 O8.28 Sr4'
_chemical_formula_weight         906.72
_chemical_name_systematic
;
strontium niobium dioxygen nitride
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.7056(4)
_cell_length_b                   5.7056(4)
_cell_length_c                   8.1002(9)
_cell_measurement_temperature    293
_cell_volume                     263.69(4)
_computing_cell_refinement       'FULLPROF2000 (Rodríguez-Carvajal, 1990)'
_computing_data_collection       'SINQ Instrument Control System (SICS)'
_computing_data_reduction        'SINQ Instrument Control System (SICS)'
_computing_molecular_graphics    'ATOMS (Dowty, 1995)'
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  FULLPROF2000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'SINQ HRPT'
_diffrn_radiation_monochromator  'Ge (533)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.49328
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            98
_diffrn_reflns_theta_full        74.52
_diffrn_reflns_theta_max         74.52
_diffrn_reflns_theta_min         11.10
_exptl_absorpt_coefficient_mu    0.0098
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.710
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   1.63
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.63
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_reflns_number_gt                98
_reflns_number_total             98
_cod_data_source_file            sk1729.cif
_cod_data_source_block           RT
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2014225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
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
O1 0.0156(7) 0.0156(7) 0.0055(9) 0.000 0.000 0.000
N1 0.0156(7) 0.0156(7) 0.0055(9) 0.000 0.000 0.000
O2 0.0110(3) 0.0110(3) 0.0271(5) 0.0061(3) 0.000 0.000
N2 0.0110(3) 0.0110(3) 0.0271(5) 0.0061(3) 0.000 0.000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Sr 0.00000 0.50000 0.25000 0.0092(2) Uiso . . 1.000 Sr
Nb 0.00000 0.00000 0.00000 0.0074(2) Uiso . . 1.000 Nb
O1 0.00000 0.00000 0.25000 0.0123(4) Uani . . 0.85(2) O
N1 0.00000 0.00000 0.25000 0.0123(4) Uani . . 0.15(2) N
O2 0.77410(10) 0.27410(10) 0.00000 0.0164(2) Uani . . 0.610(10) O
N2 0.77410(10) 0.27410(10) 0.00000 0.0164(2) Uani . . 0.390(10) N
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
Sr Sr 'International Tables for Crystallography (Vol. IV)'
Nb Nb 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
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_3
_geom_angle
_geom_angle_publ_flag
Nb O2/N2 Nb 13_554 1_655 169.00(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb O1/N1 . 2.0250(2) yes
Nb O2/N2 1_455 2.0266(8) yes
Sr O2/N2 1_455 2.7244(5) yes
Sr O1/N1 . 2.8528(2) yes
Sr O2/N2 3 2.9990(6) yes
