Order and disorder in Ca2ND0.90H0.10‒A structural and thermal study
Verbraeken, Maarten C.; Suard, Emmanuelle; Irvine, John T.S.; Journal of Solid State Chemistry 184 (2011) 2088–2096; doi:10.1016/j.jssc.2011.05.062

data_1563198
_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                   5.0819(5)
_cell_length_b                   5.0819(5)
_cell_length_c                   5.0819(5)
_cell_measurement_temperature    523
_cell_volume                     131.24(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        157.3390
_pd_proc_2theta_range_min        -22.1110
_pd_proc_info_excluded_regions   '-22.000 - 10.000'
_pd_proc_ls_prof_R_factor        3.6671
_pd_proc_ls_prof_wR_expected     2.7354
_pd_proc_ls_prof_wR_factor       4.7787
_pd_proc_wavelength              1.911365
_pd_spec_mounting                'Vanadium can'
_pd_spec_mount_mode              Transmission
_refine_ls_number_parameters     16
_refine_ls_number_reflns         11
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.1188
_cod_data_source_file            Ca2ND_250C.cif
_cod_data_source_block           disordered_Ca2ND
_cod_depositor_comments
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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               1563198
_pd_proc_ls_prof_cr_factor       21.4442
_pd_proc_ls_prof_cwr_factor      15.3581
_pd_proc_ls_prof_cwr_expected    8.7913
_pd_proc_ls_prof_chi2            3.0519
_pd_proc_ls_prof_echi2           3.1710