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_7209785
_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         'C96 H96 Cu6 Mo12 N72 O43'
_chemical_formula_sum            'C96 H96 Cu6 Mo12 N72 O43'
_chemical_formula_weight         4478.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.6630(3)
_cell_length_b                   19.6630(3)
_cell_length_c                   19.6630(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1478
_cell_measurement_theta_min      3.0573
_cell_volume                     7602.4(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26763
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  0.7932
_exptl_absorpt_correction_T_min  0.7541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4396
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.287
_refine_diff_density_min         -2.661
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1172
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0019P)^2^+398.0474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                993
_reflns_number_total             1172
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40210j.txt
_cod_data_source_block           Compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 4a 2bc 3 '
_cod_original_sg_symbol_H-M      pn-3n
_cod_database_code               7209785