Synthesis and proton conducting ability of a crystalline 3-D vanadoborate with [V6B20] architectures
Liu, Xinxin; Wang, Xianyu; Guo, Biao; Zhao, Sisi; Zhou, Lijing; Kong, Lian; Zhao, Zhen; New Journal of Chemistry 47 (2023) 3628–3634; doi:10.1039/D2NJ05801D

data_7062257
_publ_section_title
;
 Synthesis and proton conducting ability of a crystalline 3-D vanadoborate
 with [V6B20] architectures
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3628
_journal_page_last               3634
_journal_paper_doi               10.1039/D2NJ05801D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C8 H36 B20 N8 O56 V6'
_chemical_formula_weight         1662.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-10-16 deposited with the CCDC.	2023-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.043(2)
_cell_angle_beta                 113.419(2)
_cell_angle_gamma                112.323(3)
_cell_formula_units_Z            1
_cell_length_a                   11.2545(7)
_cell_length_b                   11.9688(8)
_cell_length_c                   12.3424(7)
_cell_measurement_reflns_used    41690
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.755
_cell_measurement_theta_min      2.952
_cell_volume                     1369.89(16)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41625
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.755
_diffrn_reflns_theta_min         2.952
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.394
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         5191
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0559P)^2^+9.0886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4749
_reflns_number_total             5191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05801d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7062257.cif.'
_cod_original_cell_volume        1369.89(15)
_cod_database_code               7062257
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.915
_shelx_res_checksum              71219