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_1575242
_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 H18 N4 Ni O6, 1[C3H7NO], 1[H2O]'
_chemical_formula_sum            'C31 H27 N5 Ni O8'
_chemical_formula_weight         656.28
_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                104.991(6)
_cell_angle_beta                 109.272(6)
_cell_angle_gamma                94.427(6)
_cell_formula_units_Z            2
_cell_length_a                   10.100(2)
_cell_length_b                   13.535(3)
_cell_length_c                   14.671(3)
_cell_measurement_reflns_used    8150
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      51.511
_cell_measurement_theta_min      4.625
_cell_volume                     1799.5(7)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0544
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15783
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        51.633
_diffrn_reflns_theta_max         51.633
_diffrn_reflns_theta_min         4.625
_diffrn_source_current           2.86
_diffrn_source_power             0.19985679999999997
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1404 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.6959.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0556
_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^)+(0.1005P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4489
_reflns_number_total             5923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02794b2.cif
_cod_data_source_block           2_sq
_cod_depositor_comments
'Adding full bibliography for 1575241--1575242.cif.'
_cod_original_cell_volume        1799.3(6)
_cod_database_code               1575242
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C4(H4), C5(H5A), C6(H6), C7(H7), C9(H9), C10(H10),
 C11(H11), C12(H12), C15(H15), C18(H18), C20(H20), C24(H24), C27(H27), C28(H28)
1.b Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_shelx_res_checksum              26360
_shelx_fab_checksum              12452
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'