A highly stable polyoxometalate-based metal‒organic framework with π‒π stacking for enhancing lithium ion battery performance
Huang, Qing; Wei, Tao; Zhang, Mi; Dong, Long-Zhang; Zhang, A-Man; Li, Shun-Li; Liu, Wen-Jing; Liu, Jiang; Lan, Ya-Qian; Journal of Materials Chemistry A 5 (2017) 8477–; doi:10.1039/C7TA00900C

data_7236541
_publ_section_title
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 A highly stable polyoxometalate-based metal--organic framework with
 \p--\p stacking for enhancing lithium ion battery performance
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              8477
_journal_paper_doi               10.1039/C7TA00900C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C32 H18 Mo12 N6 O48 P Zn4'
_chemical_formula_sum            'C32 H18 Mo12 N6 O48 P Zn4'
_chemical_formula_weight         2698.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc1n5jp1
_audit_creation_date             2016-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2016-12-27 deposited with the CCDC.
2017-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.0100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   54.438(2)
_cell_length_b                   14.5003(6)
_cell_length_c                   39.5817(17)
_cell_measurement_reflns_used    9546
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.882
_cell_measurement_theta_min      2.498
_cell_volume                     24617.6(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            202943
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.482
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  0.2302
_exptl_absorpt_correction_T_min  0.0971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0644 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.4218.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             10200
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.175
_refine_diff_density_min         -2.587
_refine_diff_density_rms         0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         28198
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+3531.5039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2917
_refine_ls_wR_factor_ref         0.2970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25776
_reflns_number_total             28198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta00900c2.cif
_cod_data_source_block           NNU-12
_cod_original_cell_volume        24617.9(18)
_cod_database_code               7236541
_shelx_estimated_absorpt_t_max   0.794
_shelx_estimated_absorpt_t_min   0.399
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4(0.061) H15(0.052) H4A(0.06) H30(0.057) H28(0.053) H27(0.055)
 H31(0.06) H19(0.073) H7(0.058) H6(0.078) H3(0.064) H23(0.08) H1(0.048)
 H20(0.061) H22(0.082) H14(0.055) H11(0.074) H12(0.104)
 Fixed X: H4(0.1228) H15(0.1391) H4A(0.1091) H30(0.5542) H28(0.4803)
 H27(0.4481) H31(0.5221) H19(0.3187) H7(0.1271) H6(0.1245) H3(0.1113)
 H23(0.3366) H1(0.4852) H20(0.3719) H22(0.3896) H14(0.1345) H11(0.0802)
 H12(0.0767)
 Fixed Y: H4(1.4297) H15(1.2925) H4A(1.2629) H30(0.2944) H28(0.1246)
 H27(0.2483) H31(0.4233) H19(0.4303) H7(1.5472) H6(1.537) H3(1.2757)
 H23(0.6948) H1(0.5389) H20(0.4064) H22(0.6574) H14(1.169) H11(1.1673)
 H12(1.0453)
 Fixed Z: H4(0.3848) H15(0.4337) H4A(0.2541) H30(0.8874) H28(0.8329)
 H27(0.7958) H31(0.8593) H19(0.6703) H7(0.22) H6(0.2756) H3(0.1992) H23(0.7117)
 H1(0.8236) H20(0.7072) H22(0.7518) H14(0.4678) H11(0.3212) H12(0.3508)
;
_shelx_res_checksum              74112
_shelx_hkl_checksum              19361
_shelx_fab_checksum              17597
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'