Self-sensitized Cu(ii)-complex catalyzed solar driven CO<sub>2</sub> reduction.
Das, Soumadip; Roy, Aritra; Chakrabarti, Navonil; Mukhopadhyay, Narottam; Sarkar, Aniruddha; Sen Gupta, Sayam; Chemical science 16 (2025) 3114–3123; doi:10.1039/d4sc06354f

data_1573620
_publ_section_title
;
 Self-sensitized Cu(ii)-complex catalyzed solar driven CO<sub>2</sub>
 reduction.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              3114
_journal_page_last               3123
_journal_paper_doi               10.1039/d4sc06354f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C52 H64 Cu K N5 O9, C2 H3 N'
_chemical_formula_sum            'C54 H67 Cu K N6 O9'
_chemical_formula_weight         1046.77
_chemical_name_systematic        CuNDPA
_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             2022-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-12-09 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                77.1960(10)
_cell_angle_beta                 86.4310(10)
_cell_angle_gamma                82.8870(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0901(2)
_cell_length_b                   13.3962(2)
_cell_length_c                   22.3177(3)
_cell_measurement_reflns_used    8628
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.364
_cell_measurement_theta_min      2.031
_cell_volume                     2628.01(8)
_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      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.364
_diffrn_reflns_theta_min         2.031
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.965
_exptl_transmission_factor_min   0.918
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         9566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0538P)^2^+1.1791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8628
_reflns_number_total             9566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06354f2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 1573620--1573621.cif.'
_cod_database_code               1573620
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H38), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C43(H43A,H43B), C45(H45A,H45B), C51(H51A,H51B), C44(H44A,
 H44B), C49(H49A,H49B), C47(H47A,H47B), C48(H48A,H48B), C52(H52A,H52B),
 C50(H50A,H50B), C42(H42A,H42B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C3(H3), C16(H16), C36(H36), C17(H17), C33(H33), C9(H9),
 C37(H37), C34(H34), C19(H19), C20(H20), C8(H8), C24(H24), C25(H25), C30(H30),
 C31(H31)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C40(H40A,H40B,H40C), C28(H28A,H28B,H28C), C13(H13A,H13B,
 H13C), C53(H53A,H53B,H53C), C39(H39A,H39B,H39C), C29(H29A,H29B,H29C), C15(H15A,
 H15B,H15C)
;
_shelx_res_checksum              77297
_olex2_submission_special_instructions 'No special instructions were received'