Dicopper(I) complexes of a binucleating, dianionic, naphthyridine bis(amide) ligand.
Sévery, Laurent; Alexander Wheeler, T.; Nicolay, Amelie; Teat, Simon J.; Don Tilley, T.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8224–8233; doi:10.1039/d5dt00034c

data_7718100
_publ_section_title
;
 Dicopper(I) complexes of a binucleating, dianionic, naphthyridine
 bis(amide) ligand.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8224
_journal_page_last               8233
_journal_paper_doi               10.1039/d5dt00034c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C116.4 H139.4 Cu4 N12 O6.5'
_chemical_formula_weight         2064.75
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-06 deposited with the CCDC.	2025-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                86.084(2)
_cell_angle_beta                 76.810(2)
_cell_angle_gamma                89.9820(10)
_cell_formula_units_Z            2
_cell_length_a                   15.7286(2)
_cell_length_b                   17.0404(2)
_cell_length_c                   21.5628(6)
_cell_measurement_reflns_used    34748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.3110
_cell_measurement_theta_min      3.4790
_cell_volume                     5613.00(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            135790
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.648
_diffrn_reflns_theta_min         3.162
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.866
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1304
_refine_ls_number_reflns         31939
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0789
_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^)+(0.1534P)^2^+7.8253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2409
_refine_ls_wR_factor_ref         0.2499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27280
_reflns_number_total             31939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00034c3.cif
_cod_data_source_block           twin5_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7718098--7718101.cif.'
_cod_original_formula_sum        'C116.40 H139.40 Cu4 N12 O6.50'
_cod_database_code               7718100
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              24471