Assembly of hybrids based on polyoxotungstates and Co-tris(imidazolyl) complexes with bifunctional electrocatalytic activities
Zhou, Wanli; Peng, Jun; Zhang, Zheyu; Shi, Zhenyu; Khan, shifa Ullah; Liu, Hong-Sheng; RSC Adv.  (2015) –; doi:10.1039/C5RA01165E

data_7220235
_publ_section_title
;
 Assembly of hybrids based on polyoxotungstates and Co-tris(imidazolyl)
 complexes with bifunctional electrocatalytic activities
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA01165E
_journal_year                    2015
_chemical_formula_moiety         'C60 H56 B2 Co N24 O80 W24'
_chemical_formula_sum            'C60 H72 B2 Co N24 O88 W24'
_chemical_formula_weight         7030.37
_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
;
2014-11-23 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                98.227(5)
_cell_angle_beta                 94.896(5)
_cell_angle_gamma                93.212(5)
_cell_formula_units_Z            1
_cell_length_a                   12.300(5)
_cell_length_b                   13.241(5)
_cell_length_c                   18.837(5)
_cell_measurement_reflns_used    10374
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.10
_cell_volume                     3018.0(19)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction,2006)'
_computing_data_reduction        CrysAlis
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17374
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    23.012
_exptl_absorpt_correction_T_max  0.001
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3117
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.123
_refine_diff_density_min         -2.178
_refine_diff_density_rms         0.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         10594
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+33.7857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                7828
_reflns_number_total             10594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra01165e2.cif
_cod_data_source_block           co2
_cod_database_code               7220235