Modulation of Framework and Centricity: Cation Size Effect in New Quaternary Selenites, ASc(SeO3)2 (A = Na, K, Rb, and Cs).
Song, Seung Yoon; Ok, Kang Min; Inorganic chemistry 54 (2015) 5032–5038; doi:10.1021/acs.inorgchem.5b00653

data_4342920
_publ_section_title
;
 Modulation of Framework and Centricity: Cation Size Effect in New
 Quaternary Selenites, ASc(SeO3)2 (A = Na, K, Rb, and Cs).
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5032
_journal_page_last               5038
_journal_paper_doi               10.1021/acs.inorgchem.5b00653
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_sum            'O6 Rb Sc Se2'
_chemical_formula_weight         384.35
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_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            2
_cell_length_a                   5.59290(10)
_cell_length_b                   5.59290(10)
_cell_length_c                   12.2326(2)
_cell_measurement_temperature    298.0(2)
_cell_volume                     331.378(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.99
_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  0.0598
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5068
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.259
_diffrn_reflns_theta_min         3.331
_exptl_absorpt_coefficient_mu    19.359
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal Bipyramid'
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 134 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(18)
_refine_ls_extinction_coef       0.0093(12)
_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   0.954
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     26
_refine_ls_number_reflns         358
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0152P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0365
_reflns_number_gt                296
_reflns_number_total             358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00653_si_002.cif
_cod_data_source_block           RbSc(SeO3)6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342919--4342921.cif.
;
_cod_original_cell_volume        331.378(15)
_cod_database_code               4342920