Plasma-Assisted Synthesis and Properties of Na3N
Grigori V. Vajenine; Inorganic Chemistry 46 (2007) 5146–5148; doi:10.1021/ic700406q

data_4308277
_publ_section_title
;
Plasma-Assisted Synthesis and Properties of Na3N
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5146
_journal_page_last               5148
_journal_paper_doi               10.1021/ic700406q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         Na~3N
_chemical_formula_sum            'N Na3'
_chemical_formula_weight         82.98
_chemical_name_common            'trinatrium nitride'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   4.7250(16)
_cell_length_b                   4.7250(16)
_cell_length_c                   4.7250(16)
_cell_measurement_reflns_used    624
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      3.3
_cell_volume                     105.49(6)
_computing_cell_refinement       'CELL in IPDS'
_computing_data_collection       'EXPOSE in IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        'INTEGRATE in IPDS'
_computing_molecular_graphics    'Diamond (Crystal Impact, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       \f-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1316
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         4.8
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9691
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[XRED (Stoe & Cie, 2001) and XSHAPE (Stoe & Cie, 1999)]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             40
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.124
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4
_refine_ls_number_reflns         77
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.0044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                62
_reflns_number_total             77
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700406q-file003.cif
_cod_data_source_block           na3n
_cod_database_code               4308277