Li80Ba39N9: The First Li/Ba Subnitride
Smetana, Volodymyr; Babizhetskyy, Volodymyr; Vajenine, Grigori V.; Simon, Arndt; Inorganic Chemistry 45 (2006) 10786–10789; doi:10.1021/ic0613816

data_4333085
_publ_section_title
;
 Li80Ba39N9:&#x00A0; The First Li/Ba Subnitride
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10786
_journal_page_last               10789
_journal_paper_doi               10.1021/ic0613816
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Ba39 Li80 N9'
_chemical_formula_weight         6037.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_atom_sites_solution_hydrogens   geom
_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            2
_cell_length_a                   16.0673(8)
_cell_length_b                   16.0673(8)
_cell_length_c                   32.267(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.9
_cell_measurement_theta_min      4.7
_cell_volume                     8330.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'STOE IPDS'
_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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            86060
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         8.06
_exptl_absorpt_coefficient_mu    4.791
_exptl_crystal_colour            silver-matallic
_exptl_crystal_density_diffrn    2.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4974
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.820
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         7996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                5879
_reflns_number_total             7996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0613816sup1.cif
_cod_data_source_block           Li80Ba39N9
_cod_database_code               4333085