Reactivity of copper(i) complexes supported by tripodal nitrogen-containing tetradentate ligands toward gaseous diatomic molecules, NO, CO and O2
Morimoto, Yuma; Inoue, Keisuke; Itoh, Shinobu; Dalton Transactions 54 (2025) 5327–5333; doi:10.1039/D4DT03001J

data_7718033
_publ_section_title
;
 Reactivity of copper(i) complexes supported by tripodal
 nitrogen-containing tetradentate ligands toward gaseous diatomic
 molecules, NO, CO and O2
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              5327
_journal_page_last               5333
_journal_paper_doi               10.1039/D4DT03001J
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C21 H48 Cu N11 O2, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C24 H51 Cu F3 N12 O5 S'
_chemical_formula_weight         740.36
_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             2024-10-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                87.1960(17)
_cell_angle_beta                 86.3890(17)
_cell_angle_gamma                86.0000(14)
_cell_formula_units_Z            2
_cell_length_a                   11.0382(6)
_cell_length_b                   12.5307(6)
_cell_length_c                   12.7750(7)
_cell_measurement_reflns_used    18146
_cell_measurement_temperature    143
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_cell_volume                     1757.43(16)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      143
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.030
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       plate
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0454P)^2^+0.5362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7160
_reflns_number_total             7994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03001j16.cif
_cod_data_source_block           161225
_cod_depositor_comments
'Adding full bibliography for 7718031--7718033.cif.'
_cod_original_cell_volume        1757.44(16)
_cod_database_code               7718033
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.835
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N11A(0.5) N11B(0.5) O2B(0.5) O2A(0.5) O1A(0.5) O1B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C3(H3A,H3B), C6(H6A,H6B), C4(H4A,H4B)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C), C15(H15A,
 H15B,H15C), C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              29009
_olex2_submission_special_instructions 'No special instructions were received'