Polyoxometalate-based organic-inorganic hybrid compounds containing transition metal mixed-organic-ligand complexes of N-containing and pyridinecarboxylate ligands.
Zhao, De-Chuan; Hu, Yang-Yang; Ding, Hong; Guo, Hai-Yang; Cui, Xiao-Bing; Zhang, Xiao; Huo, Qi-Sheng; Xu, Ji-Qing; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8971–8983; doi:10.1039/c5dt00201j

data_7034663
_publ_section_title
;
 Polyoxometalate-based organic-inorganic hybrid compounds containing
 transition metal mixed-organic-ligand complexes of N-containing and
 pyridinecarboxylate ligands.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8971
_journal_page_last               8983
_journal_paper_doi               10.1039/c5dt00201j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C84 H68 Cl6 Cu6 N14 O50 Si W12'
_chemical_formula_weight         4901.69
_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_creation_method           SHELXL-97
_audit_update_record
;
2015-03-09 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                71.19(3)
_cell_angle_beta                 88.84(3)
_cell_angle_gamma                80.19(3)
_cell_formula_units_Z            1
_cell_length_a                   11.702(2)
_cell_length_b                   14.419(3)
_cell_length_c                   18.071(4)
_cell_measurement_reflns_used    24255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.02
_cell_volume                     2842.1(12)
_computing_data_collection       'Bruker XSCANS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0370
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27840
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    13.425
_exptl_absorpt_correction_T_max  0.1961
_exptl_absorpt_correction_T_min  0.1032
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2247
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.261
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         12791
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+101.7622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                10914
_reflns_number_total             12791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00201j2.cif
_cod_data_source_block           k2
_cod_depositor_comments
'Adding full bibliography for 7034662--7034666.cif.'
_cod_original_cell_volume        2842.1(10)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7034663