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_7218108
_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            'B10 Ba4 Ga H7 O24'
_chemical_formula_weight         1118.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.798(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0097(3)
_cell_length_b                   12.2089(5)
_cell_length_c                   22.5507(9)
_cell_measurement_reflns_used    10849
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5330
_cell_measurement_theta_min      3.3510
_cell_volume                     1916.34(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16301
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    9.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66882
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(13)
_refine_ls_extinction_coef       0.00086(3)
_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   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4422
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0096P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                4325
_reflns_number_total             4422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra06564f2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        ' B10 Ba4 Ga H7 O24'
_cod_database_code               7218108