Designing photothermal catalytic systems in multi-component MOFs for enhanced conversion of carbon dioxide.
Wu, Yulun; Gao, Lei; Zhou, Xiao-Cheng; Yu, Xiang; Meng, Ya-Ru; Zuo, Jing-Lin; Su, Jian; Yuan, Shuai; Chemical communications (Cambridge, England) 60 (2024) 9825–9828; doi:10.1039/d4cc03203a

data_7133534
_publ_section_title
;
 Designing photothermal catalytic systems in multi-component MOFs for
 enhanced conversion of carbon dioxide.
;
_journal_issue                   72
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9825
_journal_page_last               9828
_journal_paper_doi               10.1039/d4cc03203a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C726.024 H459.059 N70.518 O256 S48 Zr48'
_chemical_formula_sum            'C726.02 H459.06 N70.52 O256 S48 Zr48'
_chemical_formula_weight         20183.62
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   36.1776(8)
_cell_length_b                   36.1776(8)
_cell_length_c                   36.1776(8)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      63.151
_cell_measurement_theta_min      2.731
_cell_volume                     47349.9(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.98
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'marXperts MX300 CCD Detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            210642
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        64.599
_diffrn_reflns_theta_max         64.599
_diffrn_reflns_theta_min         2.115
_exptl_absorpt_coefficient_mu    2.890
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.6176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0897 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.8207.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.708
_exptl_crystal_description       block
_exptl_crystal_F_000             10045
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         7481
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0613
_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^)+(0.1268P)^2^+41.0343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5482
_reflns_number_total             7481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03203a2.cif
_cod_data_source_block           zr_ttf_l1_l2
_cod_depositor_comments
'Adding full bibliography for 7133533--7133534.cif.'
_cod_original_cell_volume        47350(3)
_cod_database_code               7133534
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C18, N2}
3. Restrained distances
 C20-C13
 1.54 with sigma of 0.02
 C6-N1
 1.45 with sigma of 0.02
 C5-C6
 1.5 with sigma of 0.02
 C8-C7 \\sim C8A-C7
 with sigma of 0.02
 C10-C7 \\sim C10A-C7
 with sigma of 0.04
 C9-C7 \\sim C9A-C7
 with sigma of 0.04
 C2-C4 \\sim C3-C5
 with sigma of 0.005
 C3-C2 \\sim C4-C3 \\sim C5-C4
 with sigma of 0.005
 C8-C10 \\sim C8A-C10A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C5-C4 \\sim C5-C4A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C2-C4 \\sim C2-C4A
 with sigma of 0.04
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5
 with sigma of 0.04
 C12-C14 \\sim C12A-C14
 with sigma of 0.02
 C6-N1A \\sim C6-N1
 with sigma of 0.02
 C13-C9 \\sim C13A-C9A
 with sigma of 0.02
 C13-C20 \\sim C13A-C20A
 with sigma of 0.02
 C8-C11 \\sim C8A-C11A
 with sigma of 0.04
 C8-C13 \\sim C8A-C13A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C10-C9 \\sim C10A-C9A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C11-C14 \\sim C11A-C14
 with sigma of 0.04
 C12-C9 \\sim C12A-C9A
 with sigma of 0.04
 C12-C20 \\sim C12A-C20A
 with sigma of 0.04
 C13-C14 \\sim C13A-C14
 with sigma of 0.04
 C9-C20 \\sim C9A-C20A
 with sigma of 0.04
 S1-C14 \\sim S1A-C14A
 with sigma of 0.02
 S1-C15 \\sim S1A-C15A
 with sigma of 0.02
 C12-C14 \\sim C12-C14A
 with sigma of 0.02
 C14-C12A \\sim C14A-C12A
 with sigma of 0.02
 S1-C12 \\sim S1A-C12
 with sigma of 0.04
 S1-C12A \\sim S1A-C12A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.04
4. Restrained planarity
 C20, C9, C13, C12
 with sigma of 0.1
 C12A, S1A, C14A, C15A
 with sigma of 0.1
 S1, C12, C14, C15
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim N2 \\sim C19: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C8 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C9 \\sim C20 \\sim C8A \\sim
C10A \\sim C11A \\sim C12A \\sim C13A \\sim C9A \\sim C20A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C2 \\sim C3 \\sim C5 \\sim C4 \\sim C3A \\sim C4A: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
S1 \\sim C14 \\sim C15 \\sim S1A \\sim C14A \\sim C15A: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C6 \\sim N1A \\sim N1: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
Uanis(S1) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(S1A)
\\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C18) = Uanis(N2)
Uanis(C14) = Uanis(C14A)
Uanis(S1) = Uanis(S1A)
Uanis(C15) = Uanis(C15A)
6. Others
 Sof(C18)=Sof(H18)=0.25*FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(N2)=0.75*FVAR(2)
 Sof(C8A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(C9A)=
 Sof(H9A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(2)
 Sof(C8)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(C9)=Sof(H9)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(2)
 Sof(S1A)=Sof(C14A)=1-FVAR(3)
 Sof(C15A)=0.5*(1-FVAR(4))
 Sof(C15)=0.5*FVAR(4)
 Sof(S1)=Sof(C14)=FVAR(3)
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=1-FVAR(4)
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=FVAR(4)
 Sof(N1)=1-FVAR(5)
 Sof(N1A)=FVAR(5)
7.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C9(H9), C18(H18), C3(H3), C4(H4), C10A(H10A), C11A(H11A),
 C9A(H9A), C3A(H3A), C4A(H4A)
7.b Fitted hexagon refined as free rotating group:
 C8(C10,C11,C12,C13,C9), C8A(C10A,C11A,C12A,C13A,C9A)
7.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_shelx_res_checksum              21954
_shelx_hkl_checksum              35693
_shelx_fab_checksum              29230
_olex2_submission_special_instructions 'No special instructions were received'