Construction of a unique 2-D layered vanadoborate with water-assisted proton conductivity
Liu, Xinxin; Guo, Biao; Zhang, Le; Zhao, Sisi; Dong, Yuwei; Zhao, Zhen; New Journal of Chemistry 46 (2022) 16352–16358; doi:10.1039/D2NJ03124H

data_7061721
_publ_section_title
;
 Construction of a unique 2-D layered vanadoborate with water-assisted
 proton conductivity
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16352
_journal_page_last               16358
_journal_paper_doi               10.1039/D2NJ03124H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C8 H58 B18 N8 Na4 O67 V12'
_chemical_formula_weight         2236.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-03-24 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                113.6170(10)
_cell_angle_beta                 98.3950(10)
_cell_angle_gamma                111.4860(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7070(2)
_cell_length_b                   12.8119(3)
_cell_length_c                   13.2347(3)
_cell_measurement_reflns_used    3333
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.2
_cell_volume                     1589.52(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  bruker-cCD
_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  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9025
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  0.7198
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.542
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0885P)^2^+8.8172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                4923
_reflns_number_total             5573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2nj03124h10.cif
_cod_data_source_block           w
_cod_depositor_comments          'Adding full bibliography for 7061721.cif.'
_cod_original_cell_volume        1589.51(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7061721