Efficient proton conductivity of a novel 3D open-framework vanadoborate with [V<sub>6</sub>B<sub>20</sub>] architectures.
Zhang, Le; Liu, Xinxin; Shang, Mingyu; Sun, Fuxing; Jian, Juan; Bu, Ke; Zeng, Decheng; Yuan, Hongming; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3240–3246; doi:10.1039/d0dt04426a

data_7707057
_publ_section_title
;
 Efficient proton conductivity of a novel 3D open-framework vanadoborate
 with [V<sub>6</sub>B<sub>20</sub>] architectures.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3240
_journal_page_last               3246
_journal_paper_doi               10.1039/d0dt04426a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'B40 H0 N2 Na6 Ni2 O127.52 V12'
_chemical_formula_weight         3367.38
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            1
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_cell_length_c                   12.218(2)
_cell_measurement_reflns_used    92174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.782
_cell_measurement_theta_min      2.645
_cell_volume                     2862.1(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 100cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1075
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.782
_diffrn_reflns_theta_min         2.645
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.422
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.950
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6099
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0798
_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^)+(0.0552P)^2^+40.0629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5167
_reflns_number_total             6099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04426a2.cif
_cod_data_source_block           m2
_cod_original_cell_volume        2862.0(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707057
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              23273
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