#------------------------------------------------------------------------------
#$Date: 2021-06-07 12:59:59 +0300 (Mon, 07 Jun 2021) $
#$Revision: 266224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563201.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_1563201
loop_
_publ_author_name
'Verbraeken, Maarten C.'
'Suard, Emmanuelle'
'Irvine, John T.S.'
_publ_section_title
;
 Order and disorder in Ca2ND0.90H0.10--A structural and thermal study
;
_journal_issue                   8
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2088
_journal_page_last               2096
_journal_paper_doi               10.1016/j.jssc.2011.05.062
_journal_volume                  184
_journal_year                    2011
_chemical_formula_structural     Ca2ND
_chemical_formula_sum            'Ca2 D0.9 H0.1 N'
_chemical_formula_weight         96.08
_chemical_name_common            'Calcium nitride deuteride'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   5.1001(5)
_cell_length_b                   5.1001(5)
_cell_length_c                   5.1001(5)
_cell_measurement_temperature    723
_cell_volume                     132.66(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.91137
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'D1A, ILL Grenoble'
_pd_instr_location               'ILL, Grenoble'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        157.45000
_pd_meas_2theta_range_min        -22.00000
_pd_meas_number_of_points        3590
_pd_meas_scan_method             Step
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        157.3345
_pd_proc_2theta_range_min        -22.1155
_pd_proc_info_excluded_regions   '-22.000 - 10.000'
_pd_proc_ls_prof_R_factor        3.1186
_pd_proc_ls_prof_wR_expected     2.6971
_pd_proc_ls_prof_wR_factor       3.8523
_pd_proc_wavelength              1.911365
_pd_spec_mounting                'Vanadium can'
_pd_spec_mount_mode              Transmission
_refine_ls_number_parameters     17
_refine_ls_number_reflns         11
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.6149
_cod_data_source_file            Ca2ND_450C.cif
_cod_data_source_block           disordered_Ca2ND
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'F M 3 M'
_cod_original_formula_sum        'Ca2 N1 D0.9 H0.1'
_cod_database_code               1563201
_pd_proc_ls_prof_cr_factor       21.2275
_pd_proc_ls_prof_cwr_factor      13.6222
_pd_proc_ls_prof_cwr_expected    9.5371
_pd_proc_ls_prof_chi2            2.0402
_pd_proc_ls_prof_echi2           2.1270
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
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y,-z,-x
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z,x,y
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y,x,z
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z,-y,-x
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-x,-y,-z
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z,x,-y
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y,x,-z
-z,-y,-x
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z,-y,x
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-x,-z,-y
-x,z,y
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x,-z,y
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x+1/2,-y+1/2,-z
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z+1/2,x+1/2,y
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z+1/2,-x+1/2,-y
y+1/2,x+1/2,z
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z+1/2,y+1/2,x
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x+1/2,-z+1/2,-y
-x+1/2,-z+1/2,y
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z+1/2,y+1/2,-x
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x+1/2,z+1/2,-y
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y+1/2,z,x+1/2
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z+1/2,x,y+1/2
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x,-y+1/2,z+1/2
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z,-x+1/2,y+1/2
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z,y+1/2,-x+1/2
z,-y+1/2,x+1/2
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-x,-z+1/2,-y+1/2
-x,z+1/2,y+1/2
x,z+1/2,-y+1/2
x,-z+1/2,y+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
Ca 0.00000 0.00000 0.00000 0.0218(8) 1.00000 Uiso CA
N 0.50000 0.50000 0.50000 0.007(4) 0.50000 Uiso N
D 0.50000 0.50000 0.50000 0.007(4) 0.45000 Uiso D
H 0.50000 0.50000 0.50000 0.007(4) 0.05000 Uiso H
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
CA 0.47000 V.F._Sears_Neutron_News_3_26_(1992)
N 0.93600 V.F._Sears_Neutron_News_3_26_(1992)
D 0.66710 V.F._Sears_Neutron_News_3_26_(1992)
H -0.37406 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ca N 2.5501(3)
Ca D 2.5501(3)
Ca H 2.5501(3)
