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_7133533
_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         'C531.281 H424.922 N6.82 O256 S48 Zr48'
_chemical_formula_sum            'C531.17 H424.75 N6.79 O256 S48 Zr48'
_chemical_formula_weight         16916.05
_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   mixed
_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                   35.892
_cell_length_b                   35.892
_cell_length_c                   35.892
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      53.841
_cell_measurement_theta_min      2.753
_cell_volume                     46237.354
_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)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.02
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'marXperts MX300 CCD Detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1612
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            90003
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        64.949
_diffrn_reflns_theta_max         64.949
_diffrn_reflns_theta_min         2.753
_exptl_absorpt_coefficient_mu    2.898
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.5774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1139 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.7673.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.607
_exptl_crystal_description       block
_exptl_crystal_F_000             8395
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         7311
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0868
_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^)+(0.1662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3461
_reflns_number_total             7311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03203a2.cif
_cod_data_source_block           zr_ttf_l1
_cod_depositor_comments
'Adding full bibliography for 7133533--7133534.cif.'
_cod_original_cell_volume        46238.5
_cod_database_code               7133533
_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, All O(H,H) groups
2. Shared sites
{C13, N13}
3. Restrained distances
 C20-C14
 1.54 with sigma of 0.02
 C1-C49 \\sim C1-C49A
 with sigma of 0.04
 C1-C15 \\sim C1-C15A
 with sigma of 0.02
 C1-C14 \\sim C1-C14A
 with sigma of 0.04
 S1-C1 \\sim S1A-C1A
 with sigma of 0.02
 S1-C9 \\sim S1A-C9A
 with sigma of 0.02
 C1-C15 \\sim C1A-C15
 with sigma of 0.02
 C22-C11 \\sim C22-C11A
 with sigma of 0.02
 C1-C15A \\sim C1A-C15A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 S1-C15 \\sim S1A-C15
 with sigma of 0.04
 C14-C30 \\sim C14A-C30A
 with sigma of 0.02
 S1-C15A \\sim S1A-C15A
 with sigma of 0.04
 C1-C9 \\sim C1A-C9A
 with sigma of 0.04
 C14-C20 \\sim C14A-C20A
 with sigma of 0.02
 C15-C49 \\sim C15A-C49A
 with sigma of 0.02
 C49-C63 \\sim C49A-C63A
 with sigma of 0.02
 C63-C11 \\sim C63A-C11A
 with sigma of 0.02
 C11-C30 \\sim C11A-C30A
 with sigma of 0.02
 C22-C63 \\sim C22-C63A
 with sigma of 0.04
 C22-C30 \\sim C22-C30A
 with sigma of 0.04
 C14-C49 \\sim C14A-C49A
 with sigma of 0.04
 C14-C11 \\sim C14A-C11A
 with sigma of 0.04
 C15-C63 \\sim C15A-C63A
 with sigma of 0.04
 C15-C30 \\sim C15A-C30A
 with sigma of 0.04
 C15-C20 \\sim C15A-C20A
 with sigma of 0.04
 C49-C11 \\sim C49A-C11A
 with sigma of 0.04
 C63-C30 \\sim C63A-C30A
 with sigma of 0.04
 C30-C20 \\sim C30A-C20A
 with sigma of 0.04
4. Restrained planarity
 C15A, C14A, C20A, C30A
 with sigma of 0.1
 C15A, C1A, S1A, C9A
 with sigma of 0.1
 S1, C1, C9, C15
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C10 \\sim C13 \\sim C54 \\sim C8: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C20 \\sim C14 \\sim C30 \\sim C11 \\sim C63 \\sim C49 \\sim C15 \\sim C20A
\\sim C14A \\sim C30A \\sim C11A \\sim C63A \\sim C49A \\sim C15A: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
S1 \\sim C1 \\sim C9 \\sim S1A \\sim C1A \\sim C9A: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(S1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(S1A) \\sim
Ueq, Uanis(C1A) \\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C13) = Uanis(N13)
Uanis(S1) = Uanis(S1A)
6. Rigid body (RIGU) restrains
 C10, C13, C54, C8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 S1, C1, C9, S1A, C1A, C9A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
7. Others
 Sof(C54)=Sof(H54B)=Sof(H54C)=Sof(H54A)=Sof(N13)=0.25*FVAR(2)
 Sof(C13)=Sof(H13)=0.75*FVAR(2)
 Sof(C14A)=Sof(C15A)=Sof(C49A)=Sof(H49A)=Sof(C63A)=Sof(H63A)=Sof(C11A)=
 Sof(C30A)=Sof(H30A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(2)
 Sof(C14)=Sof(C15)=Sof(C49)=Sof(H49)=Sof(C63)=Sof(H63)=Sof(C11)=Sof(C30)=
 Sof(H30)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(2)
 Sof(C1A)=Sof(S1A)=1-FVAR(3)
 Sof(C9A)=0.5*(1-FVAR(4))
 Sof(C9)=0.5*FVAR(4)
 Sof(S1)=Sof(C1)=FVAR(3)
8.a Rotating group:
 O4(H4A,H4B)
8.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C49(H49), C63(H63), C30(H30), C49A(H49A), C63A(H63A), C30A(H30A)
8.c Fitted hexagon refined as free rotating group:
 C14(C15,C49,C63,C11,C30), C14A(C15A,C49A,C63A,C11A,C30A)
8.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C54(H54B,H54C,H54A), C20A(H20D,H20E,H20F)
;
_shelx_res_checksum              17783
_shelx_hkl_checksum              55425
_shelx_fab_checksum              25475
_olex2_submission_special_instructions 'No special instructions were received'