From an Open Framework to a Layered and a Hexagonal Tungsten Oxide Structure: Controlled Transformation Reactions of an Extended Solid-State Material, Cs3Ga7(SeO3)12 to Ga(OH)(SeO3) and KGa3(SeO4)2(OH)6
Hyun Sun Ahn; Dong Woo Lee; Kang Min Ok; Inorganic Chemistry 52 (2013) 12726–12730; doi:10.1021/ic402274s

data_4336669
_publ_section_title
;
 From an Open Framework to a Layered and a Hexagonal Tungsten Oxide
 Structure: Controlled Transformation Reactions of an Extended Solid-State
 Material, Cs3Ga7(SeO3)12 to Ga(OH)(SeO3) and KGa3(SeO4)2(OH)6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12726
_journal_page_last               12730
_journal_paper_doi               10.1021/ic402274s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ga3 H6 O14 Rb Se2'
_chemical_formula_weight         682.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.2641(10)
_cell_length_b                   7.2641(10)
_cell_length_c                   18.141(3)
_cell_measurement_temperature    298.0(2)
_cell_volume                     829.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6633
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    18.304
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.102
_exptl_crystal_description       'trigonal Prism'
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.0015(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   1.301
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.301
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0182
_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^)+(0.0260P)^2^+3.5192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                274
_reflns_number_total             286
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic402274s_si_002_4.cif
_cod_data_source_block           RbGa3(SeO4)2(OH)6
_cod_original_cell_volume        829.0(3)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4336669