New Selenites: Hydrothermal Syntheses, Crystal Structures, and Characterization of Rb3HGa2(OH)2(SeO3)4, Rb3Ga5(SeO3)8(HSeO3)2.0.5H2O, and RbGa(SeO3)2.H2O
Dong Woo Lee; Kang Min Ok; Inorganic Chemistry 52 (2013) 10080–10086; doi:10.1021/ic4013894

data_4335890
_publ_section_title
;
 New Selenites: Hydrothermal Syntheses, Crystal Structures, and
 Characterization of Rb3HGa2(OH)2(SeO3)4, Rb3Ga5(SeO3)8(HSeO3)2.0.5H2O,
 and RbGa(SeO3)2.H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10080
_journal_page_last               10086
_journal_paper_doi               10.1021/ic4013894
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ga3 H4.8 O20.4 Rb3 Se6'
_chemical_formula_weight         1270.56
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.622(4)
_cell_angle_beta                 90.210(4)
_cell_angle_gamma                116.385(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7027(6)
_cell_length_b                   9.7622(7)
_cell_length_c                   15.3347(14)
_cell_measurement_temperature    298.0(2)
_cell_volume                     1112.42(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20427
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    20.007
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.779
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.714
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.00289(15)
_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   0.953
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                3766
_reflns_number_total             5381
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic4013894_si_002_3.cif
_cod_data_source_block           RbGaSe2O6(H2O)
_cod_database_code               4335890