A2SbB3O8(A = Na, K, Rb) and β-RbSbB2O6: two types of alkali boroantimonates with 3D anionic architectures composed of SbO6octahedra and borate groups
Yan, Dong; Hu, Chun-Li; Mao, Jiang-Gao; CrystEngComm 18 (2016) 1655–; doi:10.1039/C5CE02324F

data_7224085
_publ_section_title
;
 A2SbB3O8(A = Na, K, Rb) and \b-RbSbB2O6: two types of alkali
 boroantimonates with 3D anionic architectures composed of SbO6octahedra
 and borate groups
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1655
_journal_paper_doi               10.1039/C5CE02324F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'B2 O6 Rb Sb'
_chemical_formula_weight         324.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
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_symmetry_space_group_name_Hall  'C -2yc'
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_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                 125.435(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7148(14)
_cell_length_b                   7.1633(6)
_cell_length_c                   7.4109(8)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      2.0466
_cell_volume                     506.71(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_max         28.27
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_exptl_absorpt_coefficient_mu    14.942
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         1.486
_refine_diff_density_min         -1.991
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    NONE
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         908
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                825
_reflns_number_total             908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02324f1.cif
_cod_data_source_block           4
_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/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224082--7224085.cif.
;
_cod_original_cell_volume        506.71(9)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7224085
_database_code_depnum_icsd_archive 'ICSD 430424'