β-BaGa[B4O8(OH)](H2O) and Ba4Ga[B10O18(OH)5](H2O): New Barium Galloborates Featuring Unusual [B4O8(OH)]5- and [B10O18(OH)5]11- Clusters
Yang, Hui; Hu, Chun-Li; Song, Junling; Mao, Jianggao; RSC Adv.  (2014) –; doi:10.1039/C4RA06564F

data_7218107
_publ_section_title
;
 \b-BaGa[B4O8(OH)](H2O) and Ba4Ga[B10O18(OH)5](H2O): New Barium
 Galloborates Featuring Unusual [B4O8(OH)]5- and [B10O18(OH)5]11- Clusters
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA06564F
_journal_year                    2014
_chemical_formula_sum            'B4 Ba Ga H3 O10'
_chemical_formula_weight         413.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.946(8)
_cell_angle_beta                 91.245(7)
_cell_angle_gamma                119.145(9)
_cell_formula_units_Z            2
_cell_length_a                   7.0811(6)
_cell_length_b                   7.1144(7)
_cell_length_c                   9.8431(8)
_cell_measurement_reflns_used    1868
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3103
_cell_measurement_theta_min      3.3524
_cell_volume                     406.26(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2730
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    8.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48699
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1654
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0504P)^2^+0.6330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                1539
_reflns_number_total             1654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra06564f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        406.26(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' B4 Ba Ga H3 O10'
_cod_database_code               7218107