Variable Framework Structures and Centricities in Alkali Metal Yttrium Selenites, AY(SeO3)2 (A = Na, K, Rb, and Cs).
Bang, Seong-Eun; Lee, Dong Woo; Ok, Kang Min; Inorganic chemistry 53 (2014) 4756–4762; doi:10.1021/ic500548v

data_4338195
_publ_section_title
;
 Variable Framework Structures and Centricities in Alkali Metal Yttrium
 Selenites, AY(SeO3)2 (A = Na, K, Rb, and Cs).
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4756
_journal_page_last               4762
_journal_paper_doi               10.1021/ic500548v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Cs O6 Se2 Y'
_chemical_formula_weight         475.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            4
_cell_length_a                   8.8114(2)
_cell_length_b                   8.8114(2)
_cell_length_c                   8.8114(2)
_cell_measurement_temperature    298.0(2)
_cell_volume                     684.12(3)
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12330
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    24.379
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0107(4)
_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   1.222
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0148
_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^)+(0.0091P)^2^+0.7618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0388
_reflns_number_gt                265
_reflns_number_total             292
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic500548v_si_002.cif
_cod_data_source_block           CsY(SeO3)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338193--4338195.cif.
;
_cod_original_cell_volume        684.12(5)
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               4338195