Two new 3-D boratopolyoxovanadate architectures based on the [V12B16O50(OH)8]12− cluster with different metal linkers
Liu, Xing; Zhou, Jian; Xiao, Hong-Ping; Kong, Chunyang; Zou, Huahong; Tang, Qiuling; Li, Jianhui; New Journal of Chemistry 37 (2013) 4077–; doi:10.1039/c3nj00793f

data_7053243
_publ_section_title
;
 Two new 3-D boratopolyoxovanadate architectures based on the
 [V12B16O50(OH)8]12&#x2212; cluster with different metal linkers
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4077
_journal_paper_doi               10.1039/c3nj00793f
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety
'[Zn (H2 O)2]2[Na (H2 O)3][V12 B16 O50 (O H)8], 7(H3 O), 4(H2 O)'
_chemical_formula_sum            'B16 H51 Na O76 V12 Zn2'
_chemical_formula_weight         2205.37
_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   '_'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.063(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.048(8)
_cell_length_b                   17.431(8)
_cell_length_c                   23.628(11)
_cell_measurement_temperature    296(2)
_cell_volume                     7021(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22041
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_T_max  0.6718
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4140
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.300
_refine_diff_density_min         -2.553
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1293P)^2^+119.6116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2196
_reflns_number_gt                6026
_reflns_number_total             7202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00793f.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     'C 2yc '
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'B16 H51 Na O76 V12 Zn2 '
_cod_database_code               7053243