Ba~19~In~9~N~9~, a subnitride containing isolated [In~5~]^5{-^} and [In~8~]^12{-^} Zintl anions
Yamane, Hisanori; Sasaki, Shinya; Kajiwara, Takashi; Takahiro Yamada; Shimada, Masahiko; Acta Crystallographica Section E 60 (2004) i120–i123; doi:10.1107/S160053680402224X

data_2204401
_publ_section_title
;
 Ba~19~In~9~N~9~, a subnitride containing isolated [In~5~]^5{-^} and
 [In~8~]^12{-^} Zintl anions
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i120
_journal_page_last               i123
_journal_paper_doi               10.1107/S160053680402224X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Ba19 In9 N9'
_chemical_formula_moiety         'Ba19 In9 N9'
_chemical_formula_structural     'Ba38 N18 (In5)2 (In8)'
_chemical_formula_sum            'Ba19 In9 N9'
_chemical_formula_weight         3768.93
_chemical_name_common            'Barium indium nitride'
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 97.237(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   57.334(6)
_cell_length_b                   7.9101(8)
_cell_length_c                   10.1991(10)
_cell_measurement_reflns_used    880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.120
_cell_measurement_theta_min      3.137
_cell_volume                     4588.6(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       79
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19778
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.415
_exptl_absorpt_correction_T_max  0.46507
_exptl_absorpt_correction_T_min  0.18626
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face indexed (XPREP; Bruker, 1997)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6272
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         10.264
_refine_diff_density_min         -3.822
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         7053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                5072
_reflns_number_total             7053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6029.cif
_cod_data_source_block           I
_cod_database_code               2204401