KSbB2O6 and BaSb2B4O12: Novel Boroantimonates with 3D Anionic Architectures Composed of 1D Chains of SbO6 Octahedra and B2O5 Groups.
Huang, Chao; Zhang, Jian-Han; Hu, Chun-Li; Xu, Xiang; Kong, Fang; Mao, Jiang-Gao; Inorganic chemistry 53 (2014) 3847–; doi:10.1021/ic5001842

data_4338049
_publ_section_title
;
 KSbB2O6 and BaSb2B4O12: Novel Boroantimonates with 3D Anionic
 Architectures Composed of 1D Chains of SbO6 Octahedra and B2O5 Groups.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3847
_journal_paper_doi               10.1021/ic5001842
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'B4 Ba O12 Sb2'
_chemical_formula_weight         616.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.772(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9818(14)
_cell_length_b                   11.8452(19)
_cell_length_c                   11.089(3)
_cell_measurement_temperature    293(2)
_cell_volume                     894.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD diffractometer'
_diffrn_measurement_method       'narrow frame method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2850
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    10.424
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.774
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+7.2256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                818
_reflns_number_total             845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5001842_si_001.cif
_cod_data_source_block           BaSb2B4O12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/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 4338048--4338049.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4338049