Ba3TM2Se9 (TM = Nb, Ta): synthesis and characterization of new polyselenides.
Chung, Ming-Yan; Lee, Chi-Shen; Inorganic chemistry 53 (2014) 80–84; doi:10.1021/ic4013763

data_4337479
_publ_section_title
;
 Ba3TM2Se9 (TM = Nb, Ta): synthesis and characterization of new
 polyselenides.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              80
_journal_page_last               84
_journal_paper_doi               10.1021/ic4013763
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Ba3 Nb2 Se9'
_chemical_formula_weight         1308.48
_chemical_name_common            Ba3Nb2Se9
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.147(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3591(18)
_cell_length_b                   12.383(3)
_cell_length_c                   17.574(4)
_cell_measurement_reflns_used    2372
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.02
_cell_volume                     1589.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'profile data from \q/2\q scans'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13794
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    29.302
_exptl_absorpt_correction_T_max  0.310
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       particle
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0283P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                2155
_reflns_number_total             2807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4013763_si_002.cif
_cod_data_source_block           Ba3Nb2Se9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4337479