Green synthesis of a redox-active riboflavin-integrated Ni-MOF and its versatile electrocatalytic applications towards oxygen evolution and reduction, and HMF oxidation reactions
Sekar, Pandiaraj; Vasanthakumar, Punitharaj; Shanmugam, Ramasamy; Senthil Kumar, Shanmugam; Agnoli, Stefano; Deepak, Rajasekharan Jayakumari; Murugan, Karthik; Bhuvanesh, Nattamai; Karvembu, Ramasamy; Green Chemistry 24 (2022) 9233–9244; doi:10.1039/D2GC02939A

data_7245730
_publ_section_title
;
 Green synthesis of a redox-active riboflavin-integrated Ni-MOF and its
 versatile electrocatalytic applications towards oxygen evolution and
 reduction, and HMF oxidation reactions
;
_journal_issue                   23
_journal_name_full               'Green Chemistry'
_journal_page_first              9233
_journal_page_last               9244
_journal_paper_doi               10.1039/D2GC02939A
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C30 H28 N6 Ni O2, C10 H8 N2'
_chemical_formula_sum            'C40 H36 N8 Ni O2'
_chemical_formula_weight         719.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-08 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.413(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.601(2)
_cell_length_b                   11.3637(15)
_cell_length_c                   24.466(3)
_cell_measurement_reflns_used    5666
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      24.073
_cell_measurement_theta_min      2.317
_cell_volume                     4884.8(10)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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      110.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Photon'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3936
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.104
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 40584 reflections, Rint = 0.0997
 (30713 with I > 3sig(I), Rint = 0.0906)
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0914
_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^)+(0.0769P)^2^+53.9586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3371
_reflns_number_total             3746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2gc02939a2.cif
_cod_data_source_block           4
_cod_depositor_comments          'Adding full bibliography for 7245730.cif.'
_cod_original_cell_volume        4884.8(11)
_cod_database_code               7245730
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.899
_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.a Riding coordinates:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21)
;
_shelx_res_checksum              64716
_shelx_fab_checksum              5153
_olex2_submission_special_instructions 'No special instructions were received'