New Alkali-Metal Gallium Selenites, AGa(SeO3)2 (A = Li, Na, K, and Cs): Effect of Cation Size on the Framework Structures and Macroscopic Centricities
Dong Woo Lee; Kang Min Ok; Inorganic Chemistry 52 (2013) 5176–5184; doi:10.1021/ic400458a

data_4334768
_publ_section_title
;
 New Alkali-Metal Gallium Selenites, AGa(SeO3)2 (A = Li, Na, K, and Cs):
 Effect of Cation Size on the Framework Structures and Macroscopic
 Centricities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5176
_journal_page_last               5184
_journal_paper_doi               10.1021/ic400458a
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_sum            'Ga Li O6 Se2'
_chemical_formula_weight         330.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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            8
_cell_length_a                   10.5402(15)
_cell_length_b                   10.5402(15)
_cell_length_c                   9.828(2)
_cell_measurement_temperature    173.0(2)
_cell_volume                     1091.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.1374
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8873
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    18.33
_exptl_absorpt_correction_T_max  0.79
_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    4.022
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.0020(2)
_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   1.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0237P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                652
_reflns_number_total             674
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic400458a_si_002_1.cif
_cod_data_source_block           LiGa(SeO3)2
_cod_database_code               4334768