Crystal structure of dibarium mononitride, Ba~2~N, an alkaline earth metal subnitride
Reckeweg, O.; DiSalvo, F. J.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 519–520; doi:

data_8102920
_publ_section_title
;
Crystal structure of dibarium mononitride, Ba~2~N, an alkaline earth 
metal subnitride 
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              519
_journal_page_last               520
_journal_volume                  220
_journal_year                    2005
_chemical_formula_analytical     'Ba~2 N'
_chemical_formula_moiety         'Ba~2 N'
_chemical_formula_structural     'Ba~2 N'
_chemical_formula_sum            'Ba2 N'
_chemical_formula_weight         288.69
_chemical_name_common            Bariumsubnitride
_chemical_name_systematic
; 
 dibarium mononitride 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.0290(6)
_cell_length_b                   4.0290(6)
_cell_length_c                   22.425(4)
_cell_measurement_reflns_used    709
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.72
_cell_volume                     315.25(9)
_computing_cell_refinement       'Bruker Smart software 5.03'
_computing_data_collection       'Bruker Smart software 5.03'
_computing_data_reduction        'Bruker Smart software 5.03'
_computing_molecular_graphics    'CrystalMaker 3.0 (Palmer 1998)'
_computing_publication_material  'CrystalMaker 3.0 (Palmer 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            709
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    18.385
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             357
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.0024(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         93
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0278P)^2^+7.0090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                93
_reflns_number_total             93
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409851.cff
_cod_data_source_block           ba2n
_cod_depositor_comments
;
The following corrections have been performed
in the original file before processing it for deposition
(the diff against the Z. Krist. - NCS original is given):

Index: 2005/04/409851.cff
===================================================================
--- 2005/04/409851.cff    (revision 562)
+++ 2005/04/409851.cff    (revision 563)
@@ -168,7 +168,7 @@
 _chemical_formula_moiety          'Ba~2 N' 
 _chemical_formula_structural      'Ba~2 N' 
 _chemical_formula_analytical      'Ba~2 N' 
-_chemical_formula_sum             'Ba~2 N' 
+_chemical_formula_sum             'Ba2 N' 
 _chemical_formula_weight          288.69 
  
 loop_ 

Saulius Gra\<zulis
2011-03-03

The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multiscan' changed to 'multi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               8102920