Dirubidium digallium oxide bis(orthoborate)
Smith, Robert W.; Hu, Chunhua; DeSpain, Christopher D.; Acta Crystallographica Section E 64 (2008) i23–; doi:10.1107/S1600536808005783

data_2217964
_publ_section_title
;
 Dirubidium digallium oxide bis(orthoborate)
;
_journal_coeditor_code           MG2048
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i23
_journal_paper_doi               10.1107/S1600536808005783
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Rb2 Ga2 O (B O3)2'
_chemical_formula_moiety         'B2 Ga2 O7, 2(Rb)'
_chemical_formula_sum            'B2 Ga2 O7 Rb2'
_chemical_formula_weight         444.00
_chemical_name_common
;
Rubidium gallium oxide orthoborate
;
_chemical_name_systematic
;
dirubidium digallium oxide bis(orthoborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.246(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8115(18)
_cell_length_b                   7.7224(16)
_cell_length_c                   11.997(3)
_cell_measurement_reflns_used    1660
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      3.70
_cell_volume                     791.2(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2007)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8611
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.028
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.897
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                1151
_reflns_number_total             1568
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2048.cif
_cod_data_source_block           I
_cod_original_cell_volume        791.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217964
_cod_database_fobs_code          2217964