Assembly of organic‒inorganic hybrid materials constructed from polyoxometalate and metal‒1,2,4-triazole units: synthesis, structures, magnetic, electrochemical and photocatalytic properties
Jiao, Yan-Qing; Qin, Chao; Zang, Hong-Ying; Chen, Wei-Chao; Wang, Chun-Gang; Zheng, Tian-Tian; Shao, Kui-Zhan; Su, Zhong-Min; CrystEngComm 17 (2015) 2176–; doi:10.1039/C4CE02007C

data_7219297
_publ_section_title
;
 Assembly of organic--inorganic hybrid materials constructed from
 polyoxometalate and metal--1,2,4-triazole units: synthesis, structures,
 magnetic, electrochemical and photocatalytic properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2176
_journal_paper_doi               10.1039/C4CE02007C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C20 H48 N30 O98 Si2 W24 Zn5'
_chemical_formula_sum            'C20 H48 N30 O98 Si2 W24 Zn5'
_chemical_formula_weight         7072.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13893s
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-13 deposited with the CCDC.
2015-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                99.833(5)
_cell_angle_beta                 99.520(5)
_cell_angle_gamma                101.798(5)
_cell_formula_units_Z            1
_cell_length_a                   13.0880(5)
_cell_length_b                   13.7640(5)
_cell_length_c                   15.9630(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.90
_cell_volume                     2713.05(19)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14228
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    26.551
_exptl_absorpt_correction_T_max  0.004
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3106
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.366
_refine_diff_density_min         -2.529
_refine_diff_density_rms         0.504
_refine_ls_extinction_coef       0.00016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         9447
_refine_ls_number_restraints     503
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+31.2380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                6075
_reflns_number_total             9447
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce02007c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7219296--7219301.cif.'
_cod_original_cell_volume        2713.05(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219297