#------------------------------------------------------------------------------
#$Date: 2021-06-07 12:59:59 +0300 (Mon, 07 Jun 2021) $
#$Revision: 266224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563203.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_1563203
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           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            3
_cell_length_a                   3.61525(1)
_cell_length_b                   3.61525(1)
_cell_length_c                   17.71161(121)
_cell_measurement_temperature    723
_cell_volume                     200.477(14)
_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         46
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.3281
_cod_data_source_file            Ca2ND_450C.cif
_cod_data_source_block           Ca2ND_ordered
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Rhombohedral' was changed
to 'rhombohedral' 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_Hall     '-R 3 2'
_cod_original_sg_symbol_H-M      'R -3 M'
_cod_original_formula_sum        'Ca2 N1 D0.9 H0.1'
_cod_database_code               1563203
_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
-y,x-y,z
-x+y,-x,z
-y,-x,z
-x+y,y,z
x,x-y,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,-x+y,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
y+2/3,x+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
y+1/3,x+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
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
N1 0.00000 0.00000 0.50000 0.0263(8) 1.00000 Uiso N
D1 0.00000 0.00000 0.00000 0.087(3) 0.809(11) Uiso D
H1 0.00000 0.00000 0.00000 0.087(3) 0.090(11) Uiso H
Ca1 0.00000 0.00000 0.2412(3) 0.0256(9) 1.00000 Uiso CA
D2 0.00000 0.00000 0.080(4) 0.087(3) 0.045(5) Uiso D
H2 0.00000 0.00000 0.080(4) 0.087(3) 0.005(5) 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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Ca1 N1 94.09(2)
N1 Ca1 D1 89.79(1)
N1 Ca1 H1 89.79(1)
D1 Ca1 D1 86.05(0)
D1 Ca1 H1 86.05(0)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ca1 N1 2.470(0)
Ca1 D1 2.650(0)
Ca1 H1 2.650(0)
Ca1 D2 2.098(0)
Ca1 H2 2.098(0)
