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_7219299
_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         'C16 H50 Cl2 Cu6 N24 O55 Si W12'
_chemical_formula_sum            'C16 H50 Cl2 Cu6 N24 O55 Si W12'
_chemical_formula_weight         4145.23
_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   geom
_audit_block_doi                 10.5517/cc13895v
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-13 deposited with the CCDC.
2015-01-13 downloaded from the CCDC.
;
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_cell_angle_beta                 105.611(5)
_cell_angle_gamma                105.770(5)
_cell_formula_units_Z            1
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_cell_length_b                   12.0910(5)
_cell_length_c                   14.3130(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.800
_cell_volume                     1827.83(15)
_computing_cell_refinement       'SMART (Bruker, 1997)'
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_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10539
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.771
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    20.703
_exptl_absorpt_correction_T_max  0.035
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    3.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.946
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_refine_diff_density_rms         0.443
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_refine_ls_number_reflns         6404
_refine_ls_number_restraints     730
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0688
_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^)+(0.0887P)^2^+94.5388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4948
_reflns_number_total             6404
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02007c2.cif
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_cod_depositor_comments
'Adding full bibliography for 7219296--7219301.cif.'
_cod_original_cell_volume        1827.83(14)
_cod_database_code               7219299
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              73292