Chiral chlorophyll-inspired clusters steering electron transfer for enhanced CO2 photoreduction
Zhu, Yin-Hua; Yang, Jian-Bo; Zhou, Jiu Lin; Ji, Yong-Qi; Mei, Hua; Xu, Yan; Green Chemistry 27 (2025) 12778–12784; doi:10.1039/D5GC03034J

data_7250876
_publ_section_title
;
 Chiral chlorophyll-inspired clusters steering electron transfer for
 enhanced CO2 photoreduction
;
_journal_issue                   40
_journal_name_full               'Green Chemistry'
_journal_page_first              12778
_journal_page_last               12784
_journal_paper_doi               10.1039/D5GC03034J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety
'O40 P V0.423 W11.577, 2(C24 H29 Co N9 O3), 4(O)'
_chemical_formula_sum            'C48 H72 Co2 N18 O51 P V0.5 W11.5'
_chemical_formula_weight         4005.81
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-03-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-03-11 deposited with the CCDC.	2025-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                111.705(2)
_cell_angle_beta                 96.855(2)
_cell_angle_gamma                111.816(2)
_cell_formula_units_Z            1
_cell_length_a                   12.0693(2)
_cell_length_b                   13.8600(2)
_cell_length_c                   16.1859(3)
_cell_measurement_reflns_used    28758
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.576
_cell_measurement_theta_min      1.904
_cell_volume                     2229.56(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_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      193.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28758
_diffrn_reflns_point_group_measured_fraction_full 0.842
_diffrn_reflns_point_group_measured_fraction_max 0.632
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.576
_diffrn_reflns_theta_min         1.904
_exptl_absorpt_coefficient_mu    15.296
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.983
_exptl_crystal_description       block
_exptl_crystal_F_000             1826
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.043
_refine_diff_density_min         -2.656
_refine_diff_density_rms         0.277
_refine_ls_abs_structure_details
;
 Flack x determined using 4834 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.313(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         15840
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0669P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.581
_reflns_Friedel_fraction_full    0.685
_reflns_Friedel_fraction_max     0.464
_reflns_number_gt                14205
_reflns_number_total             15840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5gc03034j2.cif
_cod_data_source_block           a01_sq
_cod_depositor_comments          'Adding full bibliography for 7250876.cif.'
_cod_original_cell_volume        2229.55(8)
_cod_original_formula_sum        'C48 H72 Co2 N18 O51 P V0.50 W11.50'
_cod_database_code               7250876
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.261
_shelx_estimated_absorpt_t_min   0.207
_exptl_absorpt_special_details   '(SADABS; Sheldrick, 2003)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{W11, V1}
{W12, V12}
3. Rigid bond restraints
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N18, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O1B) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(N4) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(O4W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(O39) \\sim Ueq, Uanis(C37)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O37) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C11) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O5W) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
Uanis(W11) = Uanis(V1)
Uanis(W12) = Uanis(V12)
5. Others
 Sof(V1)=1-FVAR(1)
 Sof(W11)=FVAR(1)
 Sof(V12)=1-FVAR(2)
 Sof(W12)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H18A,H18B), C17(H17A,H17B), C42(H42A,H42B), C43(H43A,
 H43B), C41(H41A,H41B)
6.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C)
6.c Aromatic/amide H refined with riding coordinates:
 N6(H6), C15(H15), N15(H15A), C24(H24), C12(H12), N2(H2), C22(H22), C6(H6A),
 C16(H16), C5(H5), C36(H36), C48(H48), N11(H11), C23(H23), C45(H45), C47(H47),
 C46(H46), C13(H13), C29(H29), C28(H28), C7(H7), C39(H39), C37(H37), C21(H21),
 C30(H30), C40(H40)
6.d X=CH2 refined with riding coordinates:
 N16(H16A,H16B), N7(H7A,H7B), N10(H10D,H10E), N1(H1A,H1B)
;
_shelx_res_checksum              31099
_shelx_fab_checksum              259
_olex2_submission_special_instructions 'No special instructions were received'