Rich Structural Chemistry in Scandium Selenium/Tellurium Oxides: Mixed-Valent Selenite-Selenates, Sc2(SeO3)2(SeO4) and Sc2(TeO3)(SeO3)(SeO4), and Ternary Tellurite, Sc2(TeO3)3.
Song, Seung Yoon; Lee, Dong Woo; Ok, Kang Min; Inorganic chemistry 53 (2014) 7040–7046; doi:10.1021/ic501009c

data_4338818
_publ_section_title
;
 Rich Structural Chemistry in Scandium Selenium/Tellurium Oxides:
 Mixed-Valent Selenite-Selenates, Sc2(SeO3)2(SeO4) and
 Sc2(TeO3)(SeO3)(SeO4), and Ternary Tellurite, Sc2(TeO3)3.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7040
_journal_page_last               7046
_journal_paper_doi               10.1021/ic501009c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'O9 Sc2 Te3'
_chemical_formula_weight         616.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.948(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2345(3)
_cell_length_b                   24.3958(15)
_cell_length_c                   6.8636(4)
_cell_measurement_temperature    298.0(2)
_cell_volume                     838.41(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15803
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    11.876
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.00265(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   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+1.9570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0368
_reflns_number_gt                1930
_reflns_number_total             2081
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic501009c_si_002.cif
_cod_data_source_block           Sc2(TeO3)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4338816--4338818.cif.
;
_cod_original_cell_volume        838.42(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4338818