Five polyoxometalate-based inorganic‒organic hybrid compounds constructed by a multidentate N-donor ligand: syntheses, structures, electrochemistry, and photocatalysis properties
Zhang, Zhe; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; CrystEngComm 15 (2013) 3843–; doi:10.1039/c3ce40210j

data_7209786
_publ_section_title
;
 Five polyoxometalate-based inorganic--organic hybrid compounds
 constructed by a multidentate N-donor ligand: syntheses, structures,
 electrochemistry, and photocatalysis properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3843
_journal_paper_doi               10.1039/c3ce40210j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C24 H40 Mo10 N18 O42 Zn3'
_chemical_formula_sum            'C24 H40 Mo10 N18 O42 Zn3'
_chemical_formula_weight         2408.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.275(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.7741(7)
_cell_length_b                   10.0535(3)
_cell_length_c                   22.0865(7)
_cell_measurement_reflns_used    6301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1607
_cell_measurement_theta_min      3.0598
_cell_volume                     5897.2(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11137
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_T_max  0.6883
_exptl_absorpt_correction_T_min  0.4318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5252
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0263P)^2^+30.6168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                4665
_reflns_number_total             5252
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40210j.txt
_cod_data_source_block           Compound-2
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7209786