Manganese cluster-based MOF as efficient polysulfide-trapping platform for high-performance lithium‒sulfur batteries
Liu, Xiao-Fei; Guo, Xiao-Qing; Wang, Rui; Liu, Qing-Chao; Li, Zhong-Jun; Zang, Shuang-Quan; Mak, Thomas C. W.; Journal of Materials Chemistry A 7 (2019) 2838–; doi:10.1039/C8TA09973A

data_7237243
_publ_section_title
;
 Manganese cluster-based MOF as efficient polysulfide-trapping platform
 for high-performance lithium--sulfur batteries
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              2838
_journal_paper_doi               10.1039/C8TA09973A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         '0.17(C216 H288 Mn54 O252 P24), H2 O2'
_chemical_formula_sum            'C36 H50 Mn9 O44 P4'
_chemical_formula_weight         1805.10
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-17 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   22.5987(2)
_cell_length_b                   22.5987(2)
_cell_length_c                   22.5987(2)
_cell_measurement_reflns_used    9332
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      80.0610
_cell_measurement_theta_min      2.7650
_cell_volume                     11541.18(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 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_environment      N~2~
_diffrn_ambient_temperature      99.97(13)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     20.00 117.00   0.50    2.00    --   49.30  57.00 -60.00  194
  2  \w    166.00 203.00   0.50   10.00    --  113.20  82.00   0.00   74
  3  \w    126.00 152.00   0.50   10.00    --  113.20  82.00   0.00   52
  4  \w     80.00 140.00   0.50   10.00    --  113.20  30.00-180.00  120
  5  \w     87.00 112.00   0.50   10.00    --  113.20  77.00 120.00   50
  6  \w    132.00 189.00   0.50   10.00    --  113.20  77.00 120.00  114
  7  \w     82.00 116.00   0.50   10.00    --  113.20  82.00   0.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0638512000
_diffrn_orient_matrix_UB_12      -0.0053503000
_diffrn_orient_matrix_UB_13      -0.0233615000
_diffrn_orient_matrix_UB_21      -0.0025785000
_diffrn_orient_matrix_UB_22      -0.0644421000
_diffrn_orient_matrix_UB_23      0.0221156000
_diffrn_orient_matrix_UB_31      -0.0237784000
_diffrn_orient_matrix_UB_32      0.0216533000
_diffrn_orient_matrix_UB_33      0.0600670000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 1.001
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22064
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 1.001
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         64.928
_diffrn_reflns_theta_min         2.765
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             5418
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.945
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1786
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0595
_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^)+(0.1117P)^2^+52.3692P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1706
_reflns_number_total             1786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta09973a2.cif
_cod_data_source_block           20180311a1-1
_cod_original_cell_volume        11541.2(3)
_cod_database_code               7237243
_shelxl_version_number           2013-2
_chemical_oxdiff_usercomment     'C H O'
_shelx_estimated_absorpt_t_max   0.178
_shelx_estimated_absorpt_t_min   0.178
_reflns_odcompleteness_completeness 96.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     86.18
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H7B_$2-H7B_$3
 2 with sigma of 0.01
 H7B_$4-H7B
 2 with sigma of 0.001
 H7B-H7B_$5
 2 with sigma of 0.001
 H7B_$6-H7B
 2 with sigma of 0.001
 H5B-Mn2
 2.531 with sigma of 0.001
 H5AA-Mn2
 2.531 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O5 \\sim O5A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O5) \\sim Ueq, Uanis(O5A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H6C(0.5) H6D(0.5) O5(0.25) H5A(0.25) H5B(0.25)
 O5A(0.25) H5AA(0.25)
5.a Free rotating group:
 O5(H5A,H5B)
5.b Rotating group:
 O6(H6C,H6D), O7(H7A,H7B)
5.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
5.e Idealised tetrahedral OH refined as rotating group:
 O5A(H5AA)
;
_shelx_res_checksum              55227
_shelx_fab_checksum              54600
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.795
_oxdiff_exptl_absorpt_empirical_full_min 0.688