Efficient electrocatalytic water oxidation by N-phthaloyl-γ-aminobutyric acid-cobalt 1D MOF
Gumtya, Milan; Mondal, Ayan; Banerjee, Rahul; Haldar, Debasish; New Journal of Chemistry 49 (2025) 530–535; doi:10.1039/D4NJ03470H

data_7063568
_publ_section_title
;
 Efficient electrocatalytic water oxidation by N-phthaloyl-\g-aminobutyric
 acid-cobalt 1D MOF
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              530
_journal_page_last               535
_journal_paper_doi               10.1039/D4NJ03470H
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C24 H24 Co N2 O10, H2 O'
_chemical_formula_sum            'C24 H26 Co N2 O11'
_chemical_formula_weight         577.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-09-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.9704(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.04154(11)
_cell_length_b                   15.1977(2)
_cell_length_c                   19.5905(3)
_cell_measurement_reflns_used    11443
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.0100
_cell_measurement_theta_min      3.6720
_cell_volume                     2388.47(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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    -74.00  31.00   0.50    0.35    --  -41.33  93.00-121.00  210
  2  \w    -13.00  74.00   0.50    0.35    --   41.33 -93.00 127.00  174
  3  \w    -80.00 -10.00   0.50    3.20    --  -82.50  93.00-121.00  140
  4  \w    104.00 169.00   0.50    3.20    --   96.67  93.00-121.00  130
  5  \w     24.00 106.00   0.50    3.20    --   96.67 -93.00 127.00  164
  6  \w    -61.00  26.00   0.50    0.35    --  -41.33  54.00 120.00  174
  7  \w    -96.00 -19.00   0.50    0.35    --  -41.33 138.00-120.00  154
  8  \w    -24.00  35.00   0.50    0.35    --  -41.33  11.00-120.00  118
  9  \w   -108.00 -24.00   0.50    0.35    --  -41.33 -43.00  30.00  168
 10  \w    -34.00  24.00   0.50    0.35    --   41.33 -11.00-150.00  116
 11  \w    -30.00  28.00   0.50    0.35    --   41.33 -21.00  30.00  116
 12  \w     18.00  80.00   0.50    0.35    --   41.33-104.00  30.00  124
 13  \w   -155.00 -82.00   0.50    3.20    --  -82.50 -93.00 127.00  146
 14  \w    -56.00 -16.00   0.50    3.20    --  -82.50  50.00-150.00   80
 15  \w   -150.00 -69.00   0.50    3.20    --  -82.50 -33.00-180.00  162
 16  \w    -56.00 -16.00   0.50    3.20    --  -82.50  50.00  60.00   80
 17  \w    -47.00 -15.00   0.50    3.20    --  -82.50  42.00   0.00   64
 18  \w     44.00 127.00   0.50    3.20    --   96.67-145.00 -90.00  166
 19  \w     99.00 164.00   0.50    3.20    --   96.67 117.00 -60.00  130
 20  \w     29.00  68.00   0.50    3.20    --   96.67 -59.00  30.00   78
 21  \w     29.00  68.00   0.50    3.20    --   96.67 -59.00 -30.00   78
 22  \w     99.00 164.00   0.50    3.20    --   96.67 117.00-180.00  130
 23  \w     30.00  57.00   0.50    3.20    --   96.67 -50.00 -30.00   54
 24  \w     30.00  57.00   0.50    3.20    --   96.67 -50.00 -60.00   54
 25  \w     29.00  68.00   0.50    3.20    --   96.67 -59.00 120.00   78
 26  \w     30.00  57.00   0.50    3.20    --   96.67 -50.00-150.00   54
 27  \w    105.00 170.00   0.50    3.20    --   96.67  96.00-150.00  130
 28  \w     80.00 163.00   0.50    3.20    --   96.67  42.00-120.00  166
 29  \w     30.00  57.00   0.50    3.20    --   96.67 -50.00 120.00   54
 30  \w     82.00 167.00   0.50    3.20    --   96.67  25.00-150.00  170
 31  \w     30.00  57.00   0.50    3.20    --   96.67 -50.00-120.00   54
 32  \w     30.00  57.00   0.50    3.20    --   96.67 -50.00  30.00   54
 33  \w     28.00 105.00   0.50    3.20    --   96.67 -77.00  90.00  154
 34  \w     30.00  57.00   0.50    3.20    --   96.67 -50.00   0.00   54
 35  \w     29.00  83.00   0.50    3.20    --   96.67 -68.00-150.00  108
 36  \w     30.00 109.00   0.50    3.20    --   96.67-117.00 -90.00  158
 37  \w     30.00  57.00   0.50    3.20    --   96.67 -50.00 150.00   54
 38  \w   -108.00 -21.00   0.50    0.35    --  -41.33 -54.00 -60.00  174
 39  \w   -110.00 -14.00   0.50    0.35    --  -41.33 -77.00-120.00  192
 40  \w   -110.00 -14.00   0.50    0.35    --  -41.33 -77.00   0.00  192
 41  \w   -110.00 -14.00   0.50    0.35    --  -41.33 -77.00 150.00  192
 42  \w     15.00 110.00   0.50    0.35    --   41.33  77.00 120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0327189000
_diffrn_orient_matrix_UB_12      -0.0936802000
_diffrn_orient_matrix_UB_13      0.0259200000
_diffrn_orient_matrix_UB_21      -0.1625025000
_diffrn_orient_matrix_UB_22      -0.0041353000
_diffrn_orient_matrix_UB_23      -0.0464570000
_diffrn_orient_matrix_UB_31      0.0970890000
_diffrn_orient_matrix_UB_32      -0.0384328000
_diffrn_orient_matrix_UB_33      -0.0581628000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21594
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.266
_diffrn_reflns_theta_min         3.684
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       niddle
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.867
_exptl_crystal_size_mid          0.621
_exptl_crystal_size_min          0.423
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0694P)^2^+2.1857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3646
_reflns_number_total             4379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03470h2.cif
_cod_data_source_block           mg_2_auto
_cod_depositor_comments
'Adding full bibliography for 7063567--7063568.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063568
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N Co'
_chemical_oxdiff_usercomment     100K
_diffrn_oxdiff_digest_frames
;
01f45193902e461c9fdaeda1a57d0589fd000380ebd
;
_diffrn_oxdiff_digest_hkl
;
014e2e56cd9488dfaa8945d85b1828524b1335
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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,H) groups
2. Restrained distances
 O8-H8A = O8-H8B
 0.87 with sigma of 0.02
 O11-H11C = O11-H11D
 0.87 with sigma of 0.02
 H11C-H11D
 1.38 with sigma of 0.04
 H8A-H8B
 1.38 with sigma of 0.04
 Co1-H8A \\sim Co1-H8B
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B), C15(H15A,H15B), C10(H10A,H10B), C14(H14A,H14B),
 C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C23(H23), C4(H4), C22(H22), C6(H6), C21(H21), C20(H20)
;
_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 1.666
_oxdiff_exptl_absorpt_empirical_full_min 0.544