A series of new 3-D boratopolyoxovanadates containing five types of [KxOy]n building units
An, Litao; Zhou, Jian; Xiao, Hong-Ping; Liu, Xing; Zou, Huahong; Pan, Chun-Yang; Liu, Meihua; Li, Jianhui; CrystEngComm 16 (2014) 4236–; doi:10.1039/c4ce00073k

data_7215731
_publ_section_title
;
 A series of new 3-D boratopolyoxovanadates containing five types of
 [KxOy]n building units
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4236
_journal_paper_doi               10.1039/c4ce00073k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'K2 B18 V12 O54 (O H)6 (H2 O) [K8 (H2 O)16], 3(H2 O)'
_chemical_formula_sum            'B18 H46 K10 O80 V12'
_chemical_formula_weight         2523.18
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.070(11)
_cell_angle_beta                 96.342(12)
_cell_angle_gamma                107.344(13)
_cell_formula_units_Z            1
_cell_length_a                   11.901(12)
_cell_length_b                   13.365(14)
_cell_length_c                   13.987(14)
_cell_measurement_temperature    296(2)
_cell_volume                     1810(3)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9777
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_T_max  0.7517
_exptl_absorpt_correction_T_min  0.5957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.300
_refine_diff_density_min         -2.300
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    NONE
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0669
_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^)+(0.1112P)^2^+20.1182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2009
_reflns_number_gt                5443
_reflns_number_total             6321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00073k1.cif
_cod_data_source_block           1
_cod_database_code               7215731