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_7232415
_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 Cs9 K9 Mn Na0 Nb12 O199 Si4 W36'
_chemical_formula_sum            'C0 H0 Cs9 K9 Mn Na0 Nb12 O199 Si4 W36'
_chemical_formula_weight         12632.91
_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                77.511(5)
_cell_angle_beta                 75.913(5)
_cell_angle_gamma                83.394(5)
_cell_formula_units_Z            1
_cell_length_a                   12.960(5)
_cell_length_b                   19.166(5)
_cell_length_c                   20.622(5)
_cell_measurement_reflns_used    17153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      1.86
_cell_volume                     4840(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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.1193
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25402
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    24.035
_exptl_absorpt_correction_T_max  0.06
_exptl_absorpt_correction_T_min  0.03
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    4.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5495
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         4.126
_refine_diff_density_min         -3.492
_refine_diff_density_rms         0.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         17153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0810P)^2^+97.5971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                10630
_reflns_number_total             17153
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8ce01626g2.cif
_cod_data_source_block           mm
_cod_depositor_comments
'Adding full bibliography for 7232415--7232417.cif.'
_cod_database_code               7232415