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_7718032
_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         'C30 H24 Cu N5 O2, C F3 O3 S, C2 H3 N, C3'
_chemical_formula_sum            'C36 H27 Cu F3 N6 O5 S'
_chemical_formula_weight         776.23
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-23 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                66.2124(19)
_cell_angle_beta                 78.309(2)
_cell_angle_gamma                79.4556(19)
_cell_formula_units_Z            2
_cell_length_a                   9.5052(6)
_cell_length_b                   13.2148(9)
_cell_length_c                   15.9584(12)
_cell_measurement_reflns_used    15504
_cell_measurement_temperature    103.00
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.07
_cell_volume                     1784.7(2)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      103.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17699
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.068
_exptl_absorpt_coefficient_mu    0.737
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.801
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8110
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0621
_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^)+(0.1177P)^2^+3.8221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7409
_reflns_number_total             8110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03001j16.cif
_cod_data_source_block           161223
_cod_depositor_comments
'Adding full bibliography for 7718031--7718033.cif.'
_cod_database_code               7718032
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.757
_olex2_refinement_description
;
1. Restrained distances
 N6A-C32A
 1.16 with sigma of 0.02
 N6-C32
 1.16 with sigma of 0.02
 C33-C32
 1.52 with sigma of 0.02
 C33A-C32A
 1.52 with sigma of 0.02
 C34-C35
 1.52 with sigma of 0.02
 C36-C35
 1.52 with sigma of 0.02
 C36-C37
 1.52 with sigma of 0.02
 C34-C36
 2.6 with sigma of 0.02
 C35-C37
 2.6 with sigma of 0.02
2. Rigid body (RIGU) restrains
 N6, C32, N6A, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C33, C32A, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: N6(0.5) C32(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) N6A(0.5)
 C32A(0.5) C33A(0.5) H33D(0.5) H33E(0.5) H33F(0.5) C37(0.5) C36(0.5)
4.a Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C33A(H33D,H33E,H33F)
;
_shelx_res_checksum              43972
_olex2_submission_special_instructions 'No special instructions were received'