Open-Framework Gallium Borate with Boric and Metaboric Acid Molecules inside Structural Channels Showing Photocatalysis to Water Splitting.
Gao, Wenliang; Jing, Yan; Yang, Jia; Zhou, Zhengyang; Yang, Dingfeng; Sun, Junliang; Lin, Jianhua; Cong, Rihong; Yang, Tao; Inorganic chemistry 53 (2014) 2364–2366; doi:10.1021/ic403175w

data_4337774
_publ_section_title
;
 Open-Framework Gallium Borate with Boric and Metaboric Acid Molecules
 inside Structural Channels Showing Photocatalysis to Water Splitting.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2364
_journal_page_last               2366
_journal_paper_doi               10.1021/ic403175w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'B11 Ga4.5 H10.5 O28.5'
_chemical_formula_weight         899.23
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   22.6662(16)
_cell_length_b                   22.6662(16)
_cell_length_c                   7.2085(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3207.3(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6638
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.276
_diffrn_reflns_theta_min         3.010
_exptl_absorpt_coefficient_mu    5.744
_exptl_crystal_density_diffrn    2.793
_exptl_crystal_F_000             2598
_refine_diff_density_max         1.400
_refine_diff_density_min         -2.638
_refine_diff_density_rms         0.277
_refine_ls_abs_structure_details
;
 Flack x determined using 841 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+46.1819P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.899
_reflns_Friedel_fraction_max     0.693
_reflns_number_gt                2413
_reflns_number_total             3095
_reflns_threshold_expression     'I > 4\s(I)'
_cod_data_source_file            ic403175w_si_002.cif
_cod_data_source_block           71
_cod_original_cell_volume        3207.2(5)
_cod_original_sg_symbol_H-M      R3
_cod_original_formula_sum        'B11 Ga4.50 H10.50 O28.50'
_cod_database_code               4337774
_shelxl_version_number           2013-2
_shelx_res_checksum              20337
_shelx_hkl_checksum              96672