Proton conductivity resulting from different triazole-based ligands in two new bifunctional decavanadates
Cao, Jia-Peng; Shen, Feng-Cui; Luo, Xi-Ming; Cui, Chen-Hui; Lan, Ya-Qian; Xu, Yan; RSC Advances 8 (2018) 18560–; doi:10.1039/C8RA02694G

data_7230719
_publ_section_title
;
 Proton conductivity resulting from different triazole-based ligands in
 two new bifunctional decavanadates
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              18560
_journal_paper_doi               10.1039/C8RA02694G
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C12 H64 N24 O48 V10 Zn3'
_chemical_formula_weight         2018.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-27 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                96.31(3)
_cell_angle_beta                 110.35(3)
_cell_angle_gamma                96.93(4)
_cell_formula_units_Z            1
_cell_length_a                   11.53(3)
_cell_length_b                   11.81(3)
_cell_length_c                   12.99(3)
_cell_measurement_reflns_used    944
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.24
_cell_volume                     1624(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.1605
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11126
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         1.695
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_T_max  0.7650
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_description       Block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.0100(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5553
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0773
_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^)+(0.0620P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2857
_reflns_number_total             5553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra02694g2.cif
_cod_data_source_block           a01
_cod_original_cell_volume        1624(8)
_cod_database_code               7230719
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.765
_exptl_absorpt_special_details
;
SADABS (Sheldrick, 2003) 
was used for absorption correction. R(int) was 0.1264 before and 
0.0788 after correction.
;
_shelx_res_checksum              17570