A tetraphenylborate-based anionic metal-organic framework as a versatile solid electrolyte for fast Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Mg<sup>2+</sup>, Ca<sup>2+</sup>, and Zn<sup>2+</sup> transportation.
Xia, Qingchun; Han, Kaixin; Ma, Xuxiao; Qiu, Pengtao; Li, Zhiyong; Chen, Xuenian; Chemical science 15 (2024) 17579–17589; doi:10.1039/d4sc02861a

data_1572825
_publ_section_title
;
 A tetraphenylborate-based anionic metal-organic framework as a versatile
 solid electrolyte for fast Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>,
 Mg<sup>2+</sup>, Ca<sup>2+</sup>, and Zn<sup>2+</sup> transportation.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              17579
_journal_page_last               17589
_journal_paper_doi               10.1039/d4sc02861a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '0.25(C260 H196 Er12 N8 O84)'
_chemical_formula_sum            'C65 H49 Er3 N2 O21'
_chemical_formula_weight         1695.84
_chemical_name_systematic        TC-MOF
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-28 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.1662(7)
_cell_length_b                   24.9817(4)
_cell_length_c                   13.4105(5)
_cell_measurement_reflns_used    10845
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.9530
_cell_measurement_theta_min      3.9890
_cell_volume                     10776.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_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    'SIR2004  (Burla et al.,  2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_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     69.00  94.00   1.00    5.86    --   40.52 172.00  52.00   25
  2  \w    -35.00  -2.00   1.00    5.86    --   40.52 -32.00  34.00   33
  3  \w     86.00 165.00   1.00   23.43    --  103.86  32.00-166.00   79
  4  \w    143.00 178.00   1.00   23.43    --  103.86  93.00  16.00   35
  5  \w    109.00 178.00   1.00   23.43    --  103.86 114.00 -88.00   69
  6  \w   -106.00 -13.00   1.00    5.86    --  -40.52 -57.00 -90.00   93
  7  \w    -44.00  -8.00   1.00    5.86    --  -40.52 125.00  60.00   36
  8  \w    -89.00 -64.00   1.00    5.86    --  -40.52 125.00  60.00   25
  9  \w    121.00 172.00   1.00   23.43    --  103.86 125.00  60.00   51
 10  \w     83.00 108.00   1.00   23.43    --  103.86 -94.00-150.00   25
 11  \w    111.00 174.00   1.00   23.43    --  103.86 125.00-180.00   63
 12  \w     32.00  67.00   1.00   23.43    --  103.86 -94.00-150.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0324937000
_diffrn_orient_matrix_UB_12      0.0103621000
_diffrn_orient_matrix_UB_13      -0.0821259000
_diffrn_orient_matrix_UB_21      -0.0341884000
_diffrn_orient_matrix_UB_22      -0.0234760000
_diffrn_orient_matrix_UB_23      0.0675897000
_diffrn_orient_matrix_UB_31      -0.0082586000
_diffrn_orient_matrix_UB_32      0.0560852000
_diffrn_orient_matrix_UB_33      0.0434321000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34576
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.602
_diffrn_reflns_theta_min         3.741
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
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    1.045
_exptl_crystal_description       block
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10616
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0610P)^2^+32.1939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8138
_reflns_number_total             10616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02861a2.cif
_cod_data_source_block           luxm2154c
_cod_depositor_comments
'Adding full bibliography for 1572825--1572826.cif.'
_cod_database_code               1572825
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C1 H1 O1 N1 La1'
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Er3-H1WA \\sim Er3-H1WB
 with sigma of 0.01
 Er1-O12 \\sim Er2-O11
 with sigma of 0.01
3. Restrained planarity
 O12, N1, C30, C31, C32
 with sigma of 0.01
 O11, N2, C33, C34, C35
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O11 \\sim N2 \\sim C33 \\sim C34 \\sim C35 \\sim O12 \\sim N1 \\sim C30 \\sim
C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O11, N2, C33, C34, C35, O12, N1, C30, C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Same fragment restrains
{O12, N1, C30, C31, C32} sigma for 1-2: 0.01, 1-3: 0.04
as
{O11, N2, C33, C34, C35}
7. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5) O11(0.5) N2(0.5) C33(0.5) H33(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) O12(0.5)
 N1(0.5) C30(0.5) H30(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5)
 H32A(0.5) H32B(0.5) H32C(0.5)
8.a Riding coordinates:
 O1W(H1WA,H1WB), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C31(H31A,H31B,H31C),
  C32(H32A,H32B,H32C)
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C36(H36), C33(H33), C30(H30)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              49616
_shelx_hkl_checksum              32891
_shelx_fab_checksum              1884
_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 1.303
_oxdiff_exptl_absorpt_empirical_full_min 0.756