The Indium Subnitrides Ae6In4(InxLiy)N3-z (Ae = Sr and Ba)
Mark S. Bailey; Daniel Y. Shen; Michael A. McGuire; Daniel C. Fredrickson; Brian H. Toby; Francis J. DiSalvo; Hisanori Yamane; Shinya Sasaki; Masahiko Shimada; Inorganic Chemistry 44 (2005) 6680–6690; doi:10.1021/ic050613i

data_4309585
_publ_contact_author
;
F. J. DiSalvo
102B Baker Laboratory
Dept. of Chemistry and Chemical Biology
Cornell University
Ithaca NY 14853
USA
;
_publ_contact_author_email       fjd3@cornell.edu
_publ_section_title
;
The Indium Subnitrides Ae6In4(InxLiy)N3-z (Ae = Sr and Ba)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6680
_journal_page_last               6690
_journal_paper_doi               10.1021/ic050613i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Ba6 In4.78 N2.72'
_chemical_formula_weight         1410.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_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                   15.2165(14)
_cell_length_b                   15.2165(14)
_cell_length_c                   15.2165(14)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.923
_cell_measurement_theta_min      3.786
_cell_volume                     3523.3(6)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1999)'
_computing_data_collection       'SMART and SAINT (Bruker, 1999)'
_computing_data_reduction        'XPREP (Bruker, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7166
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    19.266
_exptl_absorpt_correction_T_max  0.15622
_exptl_absorpt_correction_T_min  0.09445
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             4713
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.912
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.000080(11)
_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   1.181
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0210P)^2^+52.8455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                250
_reflns_number_total             282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050613isi20050421_094422_1.cif
_cod_data_source_block           Ba6In4.78N2.72
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4309585