Self-assembly and lithium storage performance of a nanoscale polyoxometalate based on the {MnTa<sub>18</sub>} cluster.
Wu, Hai-Yang; Hu, Hai; Qin, Chao; Huang, Peng; Wang, Xin-Long; Su, Zhong-Min; Chemical communications (Cambridge, England) 56 (2020) 2403–2406; doi:10.1039/c9cc09263c

data_7125820
_publ_section_title
;
 Self-assembly and lithium storage performance of a nanoscale
 polyoxometalate based on the {MnTa<sub>18</sub>} cluster.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2403
_journal_page_last               2406
_journal_paper_doi               10.1039/c9cc09263c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'Cs12 K3 Mn O292 Si6 Ta18 W54'
_chemical_formula_sum            'Cs12 K3 Mn O292 Si6 Ta18 W54'
_chemical_formula_weight         19792.70
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-08 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                80.614(2)
_cell_angle_beta                 81.403(2)
_cell_angle_gamma                70.344(2)
_cell_formula_units_Z            2
_cell_length_a                   21.631(2)
_cell_length_b                   23.063(2)
_cell_length_c                   31.541(3)
_cell_measurement_reflns_used    41770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      0.94
_cell_volume                     14544(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1821
_diffrn_reflns_av_sigmaI/netI    0.2821
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            72264
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    29.694
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    4.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16944
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         8.850
_refine_diff_density_min         -5.607
_refine_diff_density_rms         0.881
_refine_ls_extinction_coef       0.000070(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1995
_refine_ls_number_reflns         41770
_refine_ls_number_restraints     534
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.2180
_refine_ls_R_factor_gt           0.0968
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2285
_refine_ls_wR_factor_ref         0.3022
_reflns_number_gt                18413
_reflns_number_total             41770
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9cc09263c2.cif
_cod_data_source_block           mm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7125820.cif.
;
_cod_original_cell_volume        14544(3)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7125820