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_7219300
_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         'C28 H118 Co11 K2 N42 Na2 O169 P4 W36'
_chemical_formula_sum            'C28 H118 Co11 K2 N42 Na2 O169 P4 W36'
_chemical_formula_weight         11261.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc13896w
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-13 deposited with the CCDC.
2015-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.838(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.1440(5)
_cell_length_b                   23.3880(5)
_cell_length_c                   22.8600(5)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.8
_cell_volume                     9979.5(4)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50922
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.978
_diffrn_reflns_theta_max         24.978
_diffrn_reflns_theta_min         1.796
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    21.720
_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            red
_exptl_crystal_density_diffrn    3.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             9594
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.260
_platon_squeeze_details
;
;
_refine_diff_density_max         4.569
_refine_diff_density_min         -4.743
_refine_diff_density_rms         0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1248
_refine_ls_number_reflns         17384
_refine_ls_number_restraints     2089
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+970.1205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12958
_reflns_number_total             17384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02007c2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7219296--7219301.cif.'
_cod_database_code               7219300
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.059
_shelx_estimated_absorpt_t_max   0.071
_shelx_res_checksum              92445