Structural diversity of three new Co(ii)-based MOFs as a UV light-driven photocatalyst: photocatalytic performance
Yan, Mei-Hua; Ray, Manaswini; Wang, Jun; Lu, Lu; Zhang, Wei; Muddassir, Mohd.; Mohanty, Aurobinda; New Journal of Chemistry 47 (2023) 19167–19176; doi:10.1039/D3NJ03452F

data_7062760
_publ_section_title
;
 Structural diversity of three new Co(ii)-based MOFs as a UV light-driven
 photocatalyst: photocatalytic performance
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19167
_journal_page_last               19176
_journal_paper_doi               10.1039/D3NJ03452F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C60 H46 Co2 N8 O12'
_chemical_formula_sum            'C60 H46 Co2 N8 O12'
_chemical_formula_weight         1188.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-06-03
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2023-02-26 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.3153(4)
_cell_length_b                   19.6079(6)
_cell_length_c                   8.6585(2)
_cell_measurement_reflns_used    6029
_cell_measurement_temperature    212.99(10)
_cell_measurement_theta_max      72.6770
_cell_measurement_theta_min      4.5230
_cell_volume                     3109.48(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      212.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_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     34.00  98.00   1.00    2.20    --  105.98 -75.00  20.00   64
  2  \w     34.00  71.00   1.00    2.20    --  105.98 -61.00  60.00   37
  3  \w     33.00 131.00   1.00    2.20    --  105.98 -83.00 136.00   98
  4  \w   -118.00 -79.00   1.00    0.20    --  -48.46-125.00 -60.00   39
  5  \w   -120.00 -87.00   1.00    0.20    --  -48.46-125.00 -30.00   33
  6  \w   -163.00 -75.00   1.00    2.20    --  -91.75 -64.00-111.00   88
  7  \w    -51.00 -24.00   1.00    2.20    --  -91.75  45.00   0.00   27
  8  \w    -53.00  17.00   1.00    0.20    --  -48.46  83.00-102.00   70
  9  \w    -51.00 -25.00   1.00    2.20    --  -91.75  45.00-120.00   26
 10  \w   -120.00 -68.00   1.00    0.20    --  -48.46 -75.00  20.00   52
 11  \w    -47.00 -21.00   1.00    2.20    --  -91.75  45.00-180.00   26
 12  \w    151.00 177.00   1.00    2.20    --  105.98  15.00 -30.00   26
 13  \w     39.00  71.00   1.00    2.20    --  105.98 -61.00-150.00   32
 14  \w     93.00 172.00   1.00    2.20    --  105.98  30.00-150.00   79
 15  \w     99.00 139.00   1.00    2.20    --  105.98  15.00 -30.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1492654000
_diffrn_orient_matrix_UB_12      -0.0068074000
_diffrn_orient_matrix_UB_13      0.0422882000
_diffrn_orient_matrix_UB_21      0.0446079000
_diffrn_orient_matrix_UB_22      -0.0689936000
_diffrn_orient_matrix_UB_23      -0.0404125000
_diffrn_orient_matrix_UB_31      0.0860522000
_diffrn_orient_matrix_UB_32      0.0475863000
_diffrn_orient_matrix_UB_33      -0.0524572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16240
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.290
_diffrn_reflns_theta_min         3.302
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.018(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0779
_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^)+(0.0707P)^2^+8.5346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1946
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                5271
_reflns_number_total             6067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03452f2.cif
_cod_data_source_block           wj_9_purple_sq
_cod_depositor_comments
'Adding full bibliography for 7062759--7062761.cif.'
_cod_database_code               7062760
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNO
_shelx_estimated_absorpt_t_max   0.872
_shelx_estimated_absorpt_t_min   0.765
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.982(9)
 0.018(9)
2. 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
3. Restrained distances
 C11-C10 = C10-C10_$1 = C12-C11 = C12-C12_$1
 1.39 with sigma of 0.01
 C10-C11_$1
 2.4 with sigma of 0.01
 C10-C12_$1 = C11-C11_$1
 2.8 with sigma of 0.01
 C10-C12 = C11-C12_$1
 2.4 with sigma of 0.01
4. Restrained planarity
 C10, C10_$1, C11, C11_$1, C12, C12_$1
 with sigma of 0.01
5. Rigid bond restraints
 C28, N3, C29, C30, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C26, C27, C22, C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C28 \\sim N3 \\sim C29 \\sim C30 \\sim N4: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C25 \\sim C26 \\sim C27 \\sim C22 \\sim C23 \\sim C24: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
7.a Rotating group:
 O6(H6A,H6B)
7.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
7.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C30(H30), C28(H28), C3(H3), C5(H5), C7(H7), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C27(H27),
  C26(H26), C24(H24), C23(H23)
7.d Fitted pentagon refined as free rotating group:
 N3(C29,C30,N4,C28)
7.e Fitted hexagon refined as free rotating group:
 C22(C27,C26,C25,C24,C23)
;
_shelx_res_checksum              57784
_shelx_fab_checksum              29956
_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 1.515
_oxdiff_exptl_absorpt_empirical_full_min 0.837