Self-assembly and Li-ion storage performance of three new Nb/W mixed-addendum polyoxometalates based on the {SiNb3W9O40} clusters and transition-metal cations
Wu, Hai-Yang; Huang, Min; Qin, Chao; Wang, Xin-Long; Hu, Hai; Huang, Peng; Su, Zhong-Min; CrystEngComm 21 (2019) 1862–; doi:10.1039/C8CE01626G

data_7232417
_publ_section_title
;
 Self-assembly and Li-ion storage performance of three new Nb/W
 mixed-addendum polyoxometalates based on the {SiNb3W9O40} clusters and
 transition-metal cations
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1862
_journal_paper_doi               10.1039/C8CE01626G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C0 H0 Ca0 Co Cs11 K4 Na3 Nb12 O187 Si4 W36'
_chemical_formula_sum            'C0 H0 Ca0 Co Cs11 K4 Na3 Nb12 O187 Si4 W36'
_chemical_formula_weight         12584.19
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-04 deposited with the CCDC.    2019-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                77.303(5)
_cell_angle_beta                 75.251(5)
_cell_angle_gamma                83.327(5)
_cell_formula_units_Z            1
_cell_length_a                   12.999(5)
_cell_length_b                   19.174(5)
_cell_length_c                   20.681(5)
_cell_measurement_reflns_used    23285
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.01
_cell_volume                     4853(3)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32203
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    24.254
_exptl_absorpt_correction_T_max  0.005
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5449
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         7.601
_refine_diff_density_min         -5.050
_refine_diff_density_rms         0.689
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         23285
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0695
_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^)+(0.0957P)^2^+30.1617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                14824
_reflns_number_total             23285
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8ce01626g2.cif
_cod_data_source_block           mm_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7232415--7232417.cif.'
_cod_database_code               7232417