Ba(5)Ga(4)Se(10): a new selenidogallate containing the novel [Ga(4)Se(10)](10-) anionic cluster with Ga in a mixed-valence state.
Yin, Wenlong; Mei, Dajiang; Feng, Kai; Yao, Jiyong; Fu, Peizhen; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9159–9162; doi:10.1039/c1dt10748h

data_7016527
_publ_section_title
;
 Ba(5)Ga(4)Se(10): a new selenidogallate containing the novel
 [Ga(4)Se(10)](10-) anionic cluster with Ga in a mixed-valence state.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9159
_journal_page_last               9162
_journal_paper_doi               10.1039/c1dt10748h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'Ba5 Ga4 Se10'
_chemical_formula_weight         1755.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_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                   8.7522(18)
_cell_length_b                   8.7522(18)
_cell_length_c                   13.971(9)
_cell_measurement_reflns_used    5490
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      2.9
_cell_volume                     1070.2(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5490
_diffrn_reflns_theta_full        30.96
_diffrn_reflns_theta_max         30.96
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    30.976
_exptl_absorpt_correction_T_max  0.356
_exptl_absorpt_correction_T_min  0.132
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.146
_refine_diff_density_max         2.108
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.292
_refine_ls_extinction_coef       0.00149(13)
_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   1.380
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.380
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                467
_reflns_number_total             486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10748h.txt
_cod_data_source_block           finalt
_cod_database_code               7016527