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_7062761
_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         'C42 H29 Co2 N4 O11, C2 H8 N'
_chemical_formula_sum            'C44 H37 Co2 N5 O11'
_chemical_formula_weight         929.64
_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             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                84.085(2)
_cell_angle_beta                 78.096(2)
_cell_angle_gamma                67.442(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1329(3)
_cell_length_b                   11.1958(3)
_cell_length_c                   17.3063(4)
_cell_measurement_reflns_used    10704
_cell_measurement_temperature    212.99(10)
_cell_measurement_theta_max      76.0550
_cell_measurement_theta_min      4.2510
_cell_volume                     1948.53(10)
_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 0.989
_diffrn_measured_fraction_theta_max 0.936
_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     94.00 178.00   1.00    0.55    --  105.98  45.00  30.00   84
  2  \w     93.00 173.00   1.00    0.55    --  105.98  45.00   0.00   80
  3  \w     99.00 178.00   1.00    0.55    --  105.98 124.00-127.00   79
  4  \w     80.00 146.00   1.00    0.55    --  105.98 148.00  36.00   66
  5  \w     41.00  71.00   1.00    0.55    --  105.98 -61.00 150.00   30
  6  \w     48.00  79.00   1.00    0.13    --   48.46-124.00 152.00   31
  7  \w     81.00 111.00   1.00    0.55    --  105.98-125.00  90.00   30
  8  \w     50.00  76.00   1.00    0.55    --  105.98-125.00  90.00   26
  9  \w     58.00  84.00   1.00    0.13    --   48.46-148.00 -11.00   26
 10  \w     39.00 112.00   1.00    0.55    --  105.98-125.00   0.00   73
 11  \w     72.00 128.00   1.00    0.55    --  105.98-148.00 -11.00   56
 12  \w     35.00 108.00   1.00    0.55    --  105.98-125.00 -90.00   73
 13  \w     58.00 112.00   1.00    0.55    --  105.98-125.00-120.00   54
 14  \w     41.00  99.00   1.00    0.55    --  105.98-125.00-180.00   58
 15  \w     37.00  99.00   1.00    0.55    --  105.98 -94.00   0.00   62
 16  \w     48.00  73.00   1.00    0.55    --  105.98-124.00 152.00   25
 17  \w    -26.00  27.00   1.00    0.13    --  -48.46  19.00 -30.00   53
 18  \w    -71.00 -19.00   1.00    0.55    --  -91.75  61.00  90.00   52
 19  \w    -80.00 -54.00   1.00    0.13    --  -48.46 148.00  36.00   26
 20  \w   -102.00 -46.00   1.00    0.55    --  -91.75 148.00  36.00   56
 21  \w    -85.00 -41.00   1.00    0.13    --  -48.46 124.00-127.00   44
 22  \w    -76.00 -51.00   1.00    0.55    --  -91.75 124.00-127.00   25
 23  \w   -163.00-121.00   1.00    0.55    --  -91.75 -45.00-150.00   42
 24  \w   -163.00 -76.00   1.00    0.55    --  -91.75 -61.00-180.00   87
 25  \w   -117.00 -79.00   1.00    0.55    --  -91.75 -45.00-150.00   38
 26  \w   -119.00 -27.00   1.00    0.13    --  -48.46 -77.00-180.00   92
 27  \w   -163.00 -92.00   1.00    0.55    --  -91.75 -45.00 150.00   71
 28  \w   -159.00 -80.00   1.00    0.55    --  -91.75-124.00 152.00   79
 29  \w   -120.00 -74.00   1.00    0.13    --  -48.46-124.00 152.00   46
 30  \w   -118.00 -58.00   1.00    0.13    --  -48.46-148.00 -11.00   60
 31  \w   -116.00 -90.00   1.00    0.55    --  -91.75-148.00 -11.00   26
;
_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      0.0603871000
_diffrn_orient_matrix_UB_12      -0.0185717000
_diffrn_orient_matrix_UB_13      -0.0884741000
_diffrn_orient_matrix_UB_21      -0.1397292000
_diffrn_orient_matrix_UB_22      0.0455549000
_diffrn_orient_matrix_UB_23      -0.0198360000
_diffrn_orient_matrix_UB_31      -0.0068883000
_diffrn_orient_matrix_UB_32      0.1407018000
_diffrn_orient_matrix_UB_33      -0.0078072000
_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  0.0537
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22686
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.113
_diffrn_reflns_theta_min         4.278
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46334
_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            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7616
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+2.4463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6840
_reflns_number_total             7616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03452f2.cif
_cod_data_source_block           wj_9_pink
_cod_depositor_comments
'Adding full bibliography for 7062759--7062761.cif.'
_cod_database_code               7062761
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHON
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.529
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C43, N5, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C43 \\sim N5 \\sim C44: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4.a Ternary CH refined with riding coordinates:
 O11(H11)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B), N5(H5A,H5B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11A), C12(H12), C13(H13), C14(H14), C18(H18),
 C20(H20), C22(H22), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32),
  C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
4.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_shelx_res_checksum              53166
_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 1.883
_oxdiff_exptl_absorpt_empirical_full_min 0.611