New quaternary alkali metal cadmium selenites, A 2 Cd(SeO 3 ) 2 (A = K, Rb, and Cs) and Li 2 Cd 3 (SeO 3 ) 4
Lü, Minfeng; Jo, Hongil; Oh, Seung-Jin; Ok, Kang Min; Journal of Solid State Chemistry 256 (2017) 213–218; doi:10.1016/j.jssc.2017.09.014

data_1560329
_publ_section_title
;
 New quaternary alkali metal cadmium selenites, A 2 Cd(SeO 3 ) 2 (A = K,
 Rb, and Cs) and Li 2 Cd 3 (SeO 3 ) 4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              213
_journal_page_last               218
_journal_paper_doi               10.1016/j.jssc.2017.09.014
_journal_volume                  256
_journal_year                    2017
_chemical_formula_moiety         'O6  Se2  Cd1  Cs2'
_chemical_formula_sum            'Cd Cs2 O6 Se2'
_chemical_formula_weight         632.14
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_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                   5.82540(10)
_cell_length_b                   5.82540(10)
_cell_length_c                   20.8009(4)
_cell_measurement_reflns_used    1778
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.938
_cell_volume                     611.314(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(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_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            1778
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.198
_diffrn_reflns_theta_min         2.938
_exptl_absorpt_coefficient_mu    20.393
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal Plate'
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.405
_refine_ls_extinction_coef       0.0018(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   1.147
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     16
_refine_ls_number_reflns         222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.3051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                212
_reflns_number_total             222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-256-213.cif
_cod_data_source_block           Cs2CdSe2O6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        611.31(3)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               1560329