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_7053242
_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
'[Cd3 Na3.5 V12 B16 O50 (O H)8 (H2 O)8], 2.5 (H3 O), 11(H2 O)'
_chemical_formula_sum            'B16 Cd3 H53.5 Na3.5 O79.5 V12'
_chemical_formula_weight         2527.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   '_'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.317(5)
_cell_angle_beta                 91.661(5)
_cell_angle_gamma                100.267(5)
_cell_formula_units_Z            2
_cell_length_a                   12.393(5)
_cell_length_b                   12.925(5)
_cell_length_c                   20.310(9)
_cell_measurement_temperature    296(2)
_cell_volume                     3193(2)
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20286
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.823
_exptl_absorpt_correction_T_max  0.6916
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2349
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.600
_refine_diff_density_min         -3.600
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         12892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0744
_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^)+(0.1284P)^2^+58.9580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2316
_reflns_number_gt                11121
_reflns_number_total             12892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00793f_2.cif
_cod_data_source_block           2
_cod_database_code               7053242