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_7236540
_publ_section_title
;
 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
'0.5(C180 H120 Mo24 N60 O80 P2 Zn8), 2(C18 H12 N6), 2(H2 O)'
_chemical_formula_sum            'C126 H88 Mo12 N42 O42 P Zn4'
_chemical_formula_weight         4306.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc1n5jn0
_audit_creation_date             2016-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-12-27 deposited with the CCDC.
2017-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.970(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.409(6)
_cell_length_b                   11.458(4)
_cell_length_c                   33.879(10)
_cell_measurement_reflns_used    7833
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.654
_cell_measurement_theta_min      2.104
_cell_volume                     7016(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39309
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.888
_diffrn_reflns_theta_max         24.888
_diffrn_reflns_theta_min         1.777
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.811
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1123 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.7261.
The \l/2 correction factor is 0.0015.
;
_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    2.038
_exptl_crystal_description       plate
_exptl_crystal_F_000             4226
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         11978
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+45.0860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7797
_reflns_number_total             11978
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta00900c2.cif
_cod_data_source_block           NNU-11
_cod_database_code               7236540
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O19) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
3.a Riding coordinates:
 O21W(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C2(H2), C20(H20), C21(H21), C30(H30), C37(H37), C28(H28), C38(H38),
 C1(H1), C39(H39), C31(H31), C12(H12), C18(H18), C41(H41), C33(H33), C23(H23),
 C36(H36), C15(H15), C5(H5), C10(H10), C45(H45), C19(H19), C56(H56), C49(H49),
 C4(H4), C13(H13), C59(H59), C61(H61), C34(H34), C35(H35), C48(H48), C58(H58),
 C57(H57), C16(H16), C17(H17), C62(H62), C11(H11), C47(H47), C64(H64), C63(H63),
  C51(H51), C46(H46)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'