Rational crystal engineering of conductive metal-organic frameworks for promising electrochemical energy storage.
Tai, Hongbo; Zhang, Xuan; Rong, Yang; Liu, Zhiliang; Chemical science 16 (2025) 15438–15445; doi:10.1039/d5sc02794b

data_1575241
_publ_section_title
;
 Rational crystal engineering of conductive metal-organic frameworks for
 promising electrochemical energy storage.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15438
_journal_page_last               15445
_journal_paper_doi               10.1039/d5sc02794b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C28 H16 N4 Ni O6, 1[C3H7NO]'
_chemical_formula_sum            'C31 H23 N5 Ni O7'
_chemical_formula_weight         636.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-13 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                91.336(6)
_cell_angle_beta                 107.416(4)
_cell_angle_gamma                90.799(6)
_cell_formula_units_Z            2
_cell_length_a                   10.0751(10)
_cell_length_b                   13.7318(17)
_cell_length_c                   14.6404(15)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.871
_cell_measurement_theta_min      2.753
_cell_volume                     1931.6(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29632
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.122
_diffrn_reflns_theta_min         2.753
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.974
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1338 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.7640.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7828
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0989P)^2^+0.4773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5929
_reflns_number_total             7828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02794b2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 1575241--1575242.cif.'
_cod_database_code               1575241
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
O2 \\sim O2A \\sim O5 \\sim O5A \\sim N3 \\sim N3A \\sim N4 \\sim N4A \\sim C13
\\sim C13A \\sim C14 \\sim C20 \\sim C22 \\sim C22A \\sim C23 \\sim C23A \\sim
C24 \\sim C24A \\sim C25 \\sim C25A \\sim C26 \\sim C26A \\sim C27 \\sim C27A
\\sim C28 \\sim C28A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
2. Others
 Sof(O2A)=Sof(O5A)=Sof(H5A)=Sof(N3A)=Sof(H3A)=Sof(N4A)=Sof(C13A)=Sof(C22A)=
 Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(C26A)=Sof(C27A)=Sof(H27A)=
 Sof(C28A)=Sof(H28A)=1-FVAR(1)
 Sof(O2)=Sof(O5)=Sof(H5)=Sof(N3)=Sof(H3)=Sof(N4)=Sof(C13)=Sof(C22)=Sof(C23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N3A(H3A), C1(H1), C2(H2), C4(H4), C5(H5B), C9(H9), C10(H10), C11(H11),
  C12(H12), C15(H15), C17(H17), C19(H19), C24(H24), C24A(H24A), C27(H27),
 C27A(H27A), C28(H28), C28A(H28A)
3.b Idealised tetrahedral OH refined as rotating group:
 O5(H5), O5A(H5A)
;
_shelx_res_checksum              78759
_shelx_fab_checksum              70499
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'