The origin of the electronic transitions of mixed valence polyoxovanadoborates [V12B18O60]. From an experimental and theoretical understanding.
Hermosilla-Ibáñez, Patricio; Wrighton-Araneda, Kerry; Scarpetta-Pizo, Laura; Cañón-Mancisidor, Walter; Gutierrez-Cutiño, Marlen; Le Fur, Eric; Paredes-Garcia, Veronica; Venegas-Yazigi, Diego; New Journal of Chemistry 43 (2019) 17538–17547; doi:10.1039/C9NJ02549A

data_7058622
_publ_section_title
;
 The origin of the electronic transitions of mixed valence
 polyoxovanadoborates [V12B18O60]. From an experimental and theoretical
 understanding.
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17538
_journal_page_last               17547
_journal_paper_doi               10.1039/C9NJ02549A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         K4(H3O)5(V12B18O60H6)12.5H2O
_chemical_formula_sum            'B36 H68 K8 O145 V24'
_chemical_formula_weight         4244.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-05-11 deposited with the CCDC.    2019-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.231(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.5946(18)
_cell_length_b                   17.0697(18)
_cell_length_c                   19.444(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      55.013
_cell_measurement_theta_min      5.152
_cell_volume                     6830.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26217
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.550
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   0.616
_exptl_transmission_factor_min   0.522
_refine_diff_density_max         1.681
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1097P)^2^+150.3010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2473
_refine_ls_wR_factor_ref         0.2497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6296
_reflns_number_total             6703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02549a2.cif
_cod_data_source_block           PHI-1
_cod_original_cell_volume        6830.1(12)
_cod_original_formula_sum        'H68 B36 K8 O145 V24'
_cod_database_code               7058622
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              14510