Three novel coordination polymers as bifunctional materials for the photocatalytic degradation of dyes and the oxygen evolution reaction in alkaline solutions
Dai, Siyu; Liu, Yuqi; Li, Yanghua; Jin, Nanhao; Wang, Xinying; Liu, Xiaoming; Chen, Han; Zhao, Yue; Luo, Huilong; Li, Wei; CrystEngComm 25 (2023) 785–797; doi:10.1039/D2CE01306A

data_7246083
_publ_section_title
;
 Three novel coordination polymers as bifunctional materials for the
 photocatalytic degradation of dyes and the oxygen evolution reaction in
 alkaline solutions
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              785
_journal_page_last               797
_journal_paper_doi               10.1039/D2CE01306A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C24 H23 Co N6 O4'
_chemical_formula_sum            'C24 H24 Co N6 O4'
_chemical_formula_weight         519.42
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2d3kwz
_audit_creation_date             2021-12-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-18 deposited with the CCDC.	2023-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.166(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.241(8)
_cell_length_b                   10.099(4)
_cell_length_c                   20.932(7)
_cell_measurement_reflns_used    3531
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.40
_cell_volume                     4694(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11732
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         0.974
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1078 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.7931.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4121
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0921
_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^)+(0.0020P)^2^+160.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3302
_reflns_number_total             4121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01306a2.cif
_cod_data_source_block           ww
_cod_depositor_comments
'Adding full bibliography for 7246082--7246083.cif.'
_cod_original_cell_volume        4695(3)
_cod_database_code               7246083
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.899
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.797(3)
 0.203(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
3. Uiso/Uaniso restraints and constraints
C12A \\sim C13A \\sim C19 \\sim C14A \\sim C18 \\sim C20 \\sim C21 \\sim C15A
\\sim C22 \\sim C16A \\sim C23 \\sim C17A \\sim C11A \\sim C16 \\sim C17:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C15 \\sim C10A \\sim C23 \\sim C11A \\sim C14A \\sim C17 \\sim C9A \\sim C22
\\sim C21 \\sim C20 \\sim C19 \\sim C13A \\sim C16 \\sim C14 \\sim C15A \\sim
C17A \\sim C18 \\sim C12A \\sim C16A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(N6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C7A) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C5A) \\sim Ueq,
Uanis(C8A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C9A) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C16A)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7A) = Uanis(C11)
Uanis(C2) = Uanis(C3A)
Uanis(C12) = Uanis(C8A)
Uanis(C1) = Uanis(C4A)
4. Others
 Fixed Sof: H15C(0.5) H15D(0.5) H15A(0.5) H15B(0.5) C4A(0.5) H4A(0.5) C3A(0.5)
 H3A(0.5) C10(0.5) H10(0.5) C4(0.5) H4(0.5) C10A(0.5) C23(0.5) C9(0.5) H9(0.5)
 C11A(0.5) H11A(0.5) H11B(0.5) C5(0.5) H5(0.5) C7A(0.5) H7A(0.5) C14A(0.5)
 H14A(0.5) C17(0.5) H17A(0.5) H17B(0.5) C12(0.5) H12(0.5) C9A(0.5) H9AA(0.5)
 H9AB(0.5) C22(0.5) H22A(0.5) H22B(0.5) C21(0.5) H21A(0.5) H21B(0.5) C20(0.5)
 H20(0.5) C16A(0.5) H16A(0.5) H16B(0.5) C19(0.5) H19(0.5) C5A(0.5) H5AA(0.5)
 C8A(0.5) H8A(0.5) C11(0.5) H11(0.5) C6A(0.5) H6A(0.5) C13A(0.5) H13A(0.5)
 C16(0.5) H16C(0.5) H16D(0.5) C14(0.5) C15A(0.5) H15E(0.5) H15F(0.5) C17A(0.5)
 C18(0.5) H18(0.5) C12A(0.5) H12A(0.5) C1A(0.5) H1A(0.5) C2A(0.5) H2A(0.5)
 C2(0.5) H2(0.5) C1(0.5) H1(0.5)
5.a Rotating group:
 N5(H5A,H5B)
5.b Ternary CH refined with riding coordinates:
 C14A(H14A), C20(H20), C19(H19), C13A(H13A)
5.c Secondary CH2 refined with riding coordinates:
 C15(H15C,H15D), C15(H15A,H15B), C11A(H11A,H11B), C17(H17A,H17B), C9A(H9AA,
 H9AB), C22(H22A,H22B), C21(H21A,H21B), C16A(H16A,H16B), C16(H16C,H16D),
 C15A(H15E,H15F)
5.d Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C3A(H3A), C10(H10), C4(H4), C9(H9), C5(H5), C7A(H7A), C12(H12),
 C5A(H5AA), C8A(H8A), C11(H11), C6A(H6A), C18(H18), C12A(H12A), C1A(H1A),
 C2A(H2A), C2(H2), C1(H1)
;
_shelx_res_checksum              25548
_olex2_submission_special_instructions 'No special instructions were received'