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_1560330
_publ_section_title
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 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         'Li2  O12  Se4  Cd3'
_chemical_formula_sum            'Cd3 Li2 O12 Se4'
_chemical_formula_weight         858.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                103.312(2)
_cell_angle_beta                 92.2150(10)
_cell_angle_gamma                116.4530(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7204(2)
_cell_length_b                   8.6590(3)
_cell_length_c                   10.7265(2)
_cell_measurement_reflns_used    11603
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      1.977
_cell_measurement_wavelength     0.71073
_cell_volume                     616.49(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 0.992
_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  0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11603
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_min         1.977
_exptl_absorpt_coefficient_mu    16.991
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       0.00297(17)
_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   1.018
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0127P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                2415
_reflns_number_total             3054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-256-213.cif
_cod_data_source_block           Li2Cd3Se4O12
_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_database_code               1560330