Extended hybrid architectures based on tetra-CoIIsandwiched polyoxotungstates
Zhu, Yu; Fang, Wei-Hui; Wei, Qi; Yang, Guo-Yu; CrystEngComm 18 (2016) 2712–; doi:10.1039/C6CE00374E

data_7224534
_publ_section_title
;
 Extended hybrid architectures based on tetra-CoIIsandwiched
 polyoxotungstates
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2712
_journal_paper_doi               10.1039/C6CE00374E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C10 H80 Co6 N10 O84 Si2 W18'
_chemical_formula_weight         5403.72
_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
;
2014-02-20 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                102.457(3)
_cell_angle_beta                 96.489(3)
_cell_angle_gamma                113.464(3)
_cell_formula_units_Z            1
_cell_length_a                   11.9641(3)
_cell_length_b                   12.0257(4)
_cell_length_c                   16.0944(5)
_cell_measurement_reflns_used    10549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2010
_cell_measurement_theta_min      2.8010
_cell_volume                     2022.34(13)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20(release 27-06-2012 CrysAlis171 .NET)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20(release 27-06-2012 CrysAlis171 .NET)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20(release 27-06-2012 CrysAlis171 .NET)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0912
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14843
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    26.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2403
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         2.909
_refine_diff_density_min         -4.297
_refine_diff_density_rms         0.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7114
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                6238
_reflns_number_total             7114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00374e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7224532--7224534.cif.'
_cod_original_cell_volume        2022.34(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224534