Photosensitizing metal covalent organic framework with fast charge transfer dynamics for efficient CO<sub>2</sub> photoreduction.
Han, Wang-Kang; Li, Jiayu; Zhu, Ruo-Meng; Wei, Min; Xia, Shu-Kun; Fu, Jia-Xing; Zhang, Jinfang; Pang, Huan; Li, Ming-De; Gu, Zhi-Guo; Chemical science 15 (2024) 8422–8429; doi:10.1039/d4sc01896f

data_1571520
_publ_section_title
;
 Photosensitizing metal covalent organic framework with fast charge
 transfer dynamics for efficient CO<sub>2</sub> photoreduction.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              8422
_journal_page_last               8429
_journal_paper_doi               10.1039/d4sc01896f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C40 H38 N8 O8 Ru, 2(F6 P)'
_chemical_formula_sum            'C40 H38 F12 N8 O8 P2 Ru'
_chemical_formula_weight         1149.79
_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             2022-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-01-05 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                86.847(3)
_cell_angle_beta                 75.173(3)
_cell_angle_gamma                69.277(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1278(11)
_cell_length_b                   13.7431(11)
_cell_length_c                   14.5832(13)
_cell_measurement_reflns_used    8347
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.51
_cell_volume                     2377.1(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22441
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         1.943
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.9278.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         10828
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1136P)^2^+2.0962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8288
_reflns_number_total             10828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01896f2.cif
_cod_data_source_block           221101_wqangz_309240_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1571520.cif.
;
_cod_database_code               1571520
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.937
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C16-C15
 1.5 with sigma of 0.005
 C1-C2
 1.5 with sigma of 0.005
 P2-F9 = P2-F7 = P2-F4 = P2-F5 = P2-F6 = P2-F8
 1.65 with sigma of 0.02
 F5-F6
 2 with sigma of 0.005
 C14-C15 \\sim C14A-C15A
 with sigma of 0.04
 C12-O3 \\sim C12-O3A
 with sigma of 0.04
 O4-C14 \\sim O4A-C14A
 with sigma of 0.02
 O4-C16 \\sim O4A-C16A
 with sigma of 0.02
 C12-C14 \\sim C12-C14A
 with sigma of 0.02
 O3-C14 \\sim O3A-C14A
 with sigma of 0.02
 O3-C15 \\sim O3A-C15A
 with sigma of 0.02
 O3-C16 \\sim O3A-C16A
 with sigma of 0.04
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 O4-C12 \\sim O4A-C12
 with sigma of 0.04
 O4-O3 \\sim O4A-O3A
 with sigma of 0.04
 O4-C15 \\sim O4A-C15A
 with sigma of 0.04
 O3-C16 \\sim O4-C15
 with sigma of 0.02
 F9-F4 \\sim F7-F5 \\sim F8-F6
 with sigma of 0.05
 P2-F9 \\sim P2-F7 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F8
 with sigma of 0.02
 F9-F7 \\sim F9-F5 \\sim F9-F6 \\sim F9-F8 \\sim F4-F7 \\sim F4-F5 \\sim F4-F6
\\sim F4-F8
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O4 \\sim O3 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O4 \\sim O3 \\sim C14 \\sim C15 \\sim C16 \\sim C14A \\sim O3A \\sim C15A \\sim
C16A \\sim O4A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
P2 \\sim F9 \\sim F7 \\sim F4 \\sim F5 \\sim F6 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(O3A) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(P2) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 P2, F9, F7, F4, F5, F6, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C14A)=Sof(H14A)=Sof(O3A)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=
 Sof(H16C)=Sof(H16D)=Sof(O4A)=1-FVAR(1)
 Sof(O4)=Sof(O3)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=
 Sof(H16A)=Sof(H16B)=FVAR(1)
 Fixed Sof: P2(0.5) F9(0.5) F7(0.5) F4(0.5) F5(0.5) F6(0.5) F8(0.5)
6.a Ternary CH refined with riding coordinates:
 C19(H19), C30(H30), C3(H3), C14(H14), C14A(H14A)
6.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C31(H31A,H31B), C18(H18A,H18B), C2(H2A,H2B), C1(H1A,H1B),
 C32(H32A,H32B), C15(H15A,H15B), C16(H16A,H16B), C15A(H15C,H15D), C16A(H16C,
 H16D)
6.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C21(H21), C29(H29), C5(H5), C38(H38), C23(H23), C40(H40), C39(H39),
 C34(H34), C35(H35), C22(H22), C13(H13), C6(H6), C27(H27), C7(H7), C26(H26),
 C10(H10), C11(H11)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              35477
_shelx_fab_checksum              62206
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU