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_1563204
_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 D0.76 H0.08 N'
_chemical_formula_weight         95.79
_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                   3.62633(1)
_cell_length_b                   3.62633(1)
_cell_length_c                   17.7665176(4)
_cell_measurement_temperature    923
_cell_volume                     202.3334(8)
_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        157.3598
_pd_proc_2theta_range_min        -22.0902
_pd_proc_info_excluded_regions   '-22.000 - 10.000'
_pd_proc_ls_prof_R_factor        3.1897
_pd_proc_ls_prof_wR_expected     2.7469
_pd_proc_ls_prof_wR_factor       3.8086
_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            5.0708
_cod_data_source_file            Ca2ND_650C.cif
_cod_data_source_block           Ca2ND_ordered_650C
_cod_depositor_comments
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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_cell_volume        202.333(12)
_cod_original_sg_symbol_Hall     '-R 3 2'
_cod_original_sg_symbol_H-M      'R -3 M'
_cod_original_formula_sum        'Ca2 N1 D0.76 H0.08'
_cod_database_code               1563204
_pd_proc_ls_prof_cr_factor       24.7134
_pd_proc_ls_prof_cwr_factor      14.5901
_pd_proc_ls_prof_cwr_expected    10.5227
_pd_proc_ls_prof_chi2            1.9225
_pd_proc_ls_prof_echi2           1.8907