New High-Pressure Gallium Borate Ga2B3O7(OH) with Photocatalytic Activity.
Vitzthum, Daniela; Schauperl, Michael; Strabler, Christof M.; Brüggeller, Peter; Liedl, Klaus R.; Griesser, Ulrich J.; Huppertz, Hubert; Inorganic chemistry 55 (2016) 676–681; doi:10.1021/acs.inorgchem.5b02027

data_4344633
_publ_section_title
;
 New High-Pressure Gallium Borate Ga2B3O7(OH) with Photocatalytic
 Activity.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              676
_journal_page_last               681
_journal_paper_doi               10.1021/acs.inorgchem.5b02027
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'B3 Ga2 H O8'
_chemical_formula_sum            'B3 Ga2 H O8'
_chemical_formula_weight         299.87
_chemical_name_common            'Gallium borate'
_chemical_name_systematic        Ga2B3O7(OH)
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_hydrogens   notdet
_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            8
_cell_length_a                   10.507(2)
_cell_length_b                   7.436(2)
_cell_length_c                   10.773(2)
_cell_measurement_temperature    293(2)
_cell_volume                     841.7(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material
; 
enCIFer (Allen et al., 2004)
and SHELXL-97 (Sheldrick, 1997)
;
_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  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7817
_diffrn_reflns_theta_full        37.82
_diffrn_reflns_theta_max         37.82
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    12.812
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       0.0043(5)
_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   1.145
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0422P)^2^+3.3133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                1115
_reflns_number_total             1180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02027_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Cmce
_cod_database_code               4344633