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_4336666
_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            'Cs3 Ga7 O36 Se12'
_chemical_formula_weight         2410.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7106(10)
_cell_length_b                   12.7106(10)
_cell_length_c                   12.7106(10)
_cell_measurement_temperature    298.0(2)
_cell_volume                     2053.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0743
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16438
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    17.884
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.898
_exptl_crystal_description       Block
_exptl_crystal_F_000             2159.3
_exptl_crystal_size_max          0.031
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.08
_refine_ls_extinction_coef       0.00023(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
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0121P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0301
_refine_ls_wR_factor_ref         0.0311
_reflns_number_gt                396
_reflns_number_total             486
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic402274s_si_002_1.cif
_cod_data_source_block           Cs3Ga7(SeO3)12
_cod_original_cell_volume        2053.52(3)
_cod_database_code               4336666