Ba~4~GaN~3~O
Hashimoto, Takayuki; Yamane, Hisanori; Acta Crystallographica Section E 70 (2014) i28–; doi:10.1107/S1600536814010472

data_2239564
_publ_section_title
;
 Ba~4~GaN~3~O
;
_journal_coeditor_code           HP2067
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i28
_journal_paper_doi               10.1107/S1600536814010472
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Ba4 Ga N3 O'
_chemical_formula_moiety         'Ga N3, O, 4(Ba)'
_chemical_formula_structural     'Ba4 (GaN3) O'
_chemical_formula_sum            'Ba4 Ga N3 O'
_chemical_formula_weight         677.11
_chemical_name_common
;
Barium gallium oxynitride
;
_chemical_name_systematic
;
Tetrabarium gallium trinitride oxide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   7.8130(3)
_cell_length_b                   25.6453(10)
_cell_length_c                   7.9162(4)
_cell_measurement_reflns_used    11112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.025
_cell_volume                     1586.14(12)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation, 2005)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 2005)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation, 2005)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1330
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14273
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    22.843
_exptl_absorpt_correction_T_max  0.4111
_exptl_absorpt_correction_T_min  0.0706
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.073
_refine_diff_density_max         2.544
_refine_diff_density_min         -1.722
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+18.6031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                1588
_reflns_number_total             1820
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hp2067sup1.cif
_cod_data_source_block           I
_cod_database_code               2239564
_cod_database_fobs_code          2239564