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_7063567
_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         'C22 H22 Co N2 O11, 2(C0.46 H1.46 O), 2(C H2)'
_chemical_formula_sum            'C24.92 H28.92 Co N2 O13'
_chemical_formula_weight         623.42
_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
_audit_creation_date             2022-08-10
_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                 101.305(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4806(3)
_cell_length_b                   23.7117(7)
_cell_length_c                   8.07794(19)
_cell_measurement_reflns_used    7209
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.1000
_cell_measurement_theta_min      3.6300
_cell_volume                     2719.82(12)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_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     17.00 108.00   0.50    0.20    --   40.33  64.00-150.00  182
  2  \w    -24.00  35.00   0.50    0.20    --  -40.33  12.00-150.00  118
  3  \w    -24.00  35.00   0.50    0.20    --  -40.33  12.00 -30.00  118
  4  \w    -24.00  35.00   0.50    0.20    --  -40.33  12.00 120.00  118
  5  \w     17.00 108.00   0.50    0.20    --   40.33  64.00 150.00  182
  6  \w     21.00 107.00   0.50    0.20    --   40.33  50.00   0.00  172
  7  \w     21.00 107.00   0.50    0.20    --   40.33  50.00 -60.00  172
  8  \w     92.00 163.00   0.50    0.20    --   96.67 129.00  31.00  142
  9  \w    105.00 170.00   0.50    0.20    --   96.67  96.00  90.00  130
 10  \w    105.00 170.00   0.50    0.20    --   96.67  96.00 150.00  130
 11  \w     70.00 165.00   0.50    0.20    --   96.67  77.00 120.00  190
 12  \w     99.00 164.00   0.50    0.20    --   96.67 117.00-120.00  130
 13  \w     71.00 170.00   0.50    0.20    --   96.67  17.00  60.00  198
 14  \w     30.00  57.00   0.50    0.20    --   96.67 -50.00  30.00   54
 15  \w     29.00  68.00   0.50    0.20    --   96.67 -59.00   0.00   78
 16  \w     29.00  83.00   0.50    0.20    --   96.67 -68.00 -30.00  108
 17  \w     29.00  83.00   0.50    0.20    --   96.67 -68.00 -60.00  108
 18  \w     30.00  57.00   0.50    0.20    --   96.67 -50.00-180.00   54
 19  \w     30.00  57.00   0.50    0.20    --   96.67 -50.00-150.00   54
 20  \w     30.00  57.00   0.50    0.20    --   96.67 -50.00 -30.00   54
 21  \w    -27.00  64.00   0.50    0.20    --   40.33 -64.00 150.00  182
 22  \w     42.00 101.00   0.50    0.20    --   40.33-141.00 145.00  118
 23  \w     42.00 125.00   0.50    0.20    --   96.67-141.00 145.00  166
 24  \w     27.00 127.00   0.50    0.20    --   96.67 -87.00 -60.00  200
 25  \w     36.00 116.00   0.50    0.20    --   96.67-129.00 -41.00  160
 26  \w     30.00 109.00   0.50    0.20    --   96.67-117.00 -30.00  158
 27  \w     36.00  93.00   0.50    0.20    --   40.33-129.00 -41.00  114
 28  \w   -156.00 -58.00   0.50    0.20    --  -82.50 -17.00 120.00  196
 29  \w   -149.00 -70.00   0.50    0.20    --  -82.50-129.00 -41.00  158
 30  \w   -108.00 -62.00   0.50    0.20    --  -40.33-141.00 145.00   92
 31  \w   -150.00 -62.00   0.50    0.20    --  -82.50-141.00 145.00  176
 32  \w   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  60.00  192
 33  \w    -56.00 -16.00   0.50    0.20    --  -82.50  50.00  60.00   80
 34  \w    -47.00 -15.00   0.50    0.20    --  -82.50  42.00  90.00   64
 35  \w    -89.00 -14.00   0.50    0.20    --  -40.33 129.00  31.00  150
 36  \w    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 -90.00   64
 37  \w    -98.00 -21.00   0.50    0.20    --  -40.33 141.00-156.00  154
 38  \w    -98.00 -21.00   0.50    0.20    --  -82.50 141.00-156.00  154
;
_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      -0.0094128000
_diffrn_orient_matrix_UB_12      -0.0646368000
_diffrn_orient_matrix_UB_13      -0.0130698000
_diffrn_orient_matrix_UB_21      -0.1074323000
_diffrn_orient_matrix_UB_22      0.0059859000
_diffrn_orient_matrix_UB_23      -0.0578975000
_diffrn_orient_matrix_UB_31      0.0119242000
_diffrn_orient_matrix_UB_32      0.0026585000
_diffrn_orient_matrix_UB_33      -0.1852097000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12096
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.119
_diffrn_reflns_theta_min         6.131
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.582
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.421
_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            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       needle
_exptl_crystal_F_000             1293.8
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0873P)^2^+1.9759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2176
_reflns_number_total             2490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03470h2.cif
_cod_data_source_block           mg_1_auto
_cod_depositor_comments
'Adding full bibliography for 7063567--7063568.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7063567
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O Co'
_chemical_oxdiff_usercomment     '100 K'
_shelx_estimated_absorpt_t_max   0.605
_shelx_estimated_absorpt_t_min   0.245
_diffrn_oxdiff_digest_frames
;
01cc0e9ca1333e64a503281e4411a721ad00045992a
;
_diffrn_oxdiff_digest_hkl
;
0130fb41163d4285ea0ae098fa600b977337f6
;
_reflns_odcompleteness_completeness 99.96
_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 H(H,H) groups, All O(H) groups
2. Others
 Sof(C14)=Sof(H14)=FVAR(1)
 Fixed Sof: C13(0.6) H13A(0.6) H13B(0.6) C12(0.4) H12A(0.4) H12B(0.4)
3.a Fixed occupancy and ADP/Uiso:
 H5A, H5B
3.b Ternary CH refined with riding coordinates:
 C14(H14)
3.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C13(H13A,H13B), C12(H12A,H12B)
3.d Aromatic/amide H refined with riding coordinates:
 C6(H6A), C4(H4), C3(H3), C5(H5)
3.e Tetrahedral OH refined with riding coordinates:
 O7(H7)
;
_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 1.893
_oxdiff_exptl_absorpt_empirical_full_min 0.597