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_7062759
_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 H30 Co N4 O10, C3 H7 N O'
_chemical_formula_sum            'C45 H37 Co N5 O11'
_chemical_formula_weight         882.72
_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                73.277(2)
_cell_angle_beta                 85.155(2)
_cell_angle_gamma                75.511(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9846(14)
_cell_length_b                   13.9514(18)
_cell_length_c                   15.528(2)
_cell_measurement_reflns_used    1965
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.631
_cell_measurement_theta_min      2.498
_cell_volume                     2005.5(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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_temperature      273.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.1891
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11978
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         1.369
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0862 before and 0.0360 after correction.
The Ratio of minimum to maximum transmission is 0.8688.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.2014
_refine_ls_R_factor_gt           0.1067
_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^)+(0.0467P)^2^+25.2623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2809
_refine_ls_wR_factor_ref         0.3219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4371
_reflns_number_total             8703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03452f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7062759--7062761.cif.'
_cod_database_code               7062759
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.825
_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 C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C13(H13), C14(H14), C11(H11), C12(H12), 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), C43(H43)
2.c Fitted hexagon refined as free rotating group:
 C13(C14,C15,C10,C11,C12), C28(C29,C30,C31,C32,C33), C34(C35,C36,C37,C38,C39)
2.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
2.e Idealised tetrahedral OH refined as rotating group:
 O8(H8), O10(H10)
;
_shelx_res_checksum              7375
_olex2_submission_special_instructions 'No special instructions were received'