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_7718099
_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            'C104 H158 Cu4 N16 O5'
_chemical_formula_weight         1966.61
_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 space'
_atom_sites_solution_secondary   difmap
_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                62.392(4)
_cell_angle_beta                 86.684(4)
_cell_angle_gamma                86.526(4)
_cell_formula_units_Z            2
_cell_length_a                   14.6398(12)
_cell_length_b                   20.0226(18)
_cell_length_c                   21.2387(19)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.1944
_cell_measurement_theta_min      2.4278
_cell_volume                     5503.5(9)
_computing_cell_refinement       'Bruker SAINT v8.40a'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT v8.40a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.733
_diffrn_measured_fraction_theta_max 0.733
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.733
_diffrn_reflns_Laue_measured_fraction_max 0.733
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25195
_diffrn_reflns_point_group_measured_fraction_full 0.733
_diffrn_reflns_point_group_measured_fraction_max 0.733
_diffrn_reflns_theta_full        23.207
_diffrn_reflns_theta_max         23.207
_diffrn_reflns_theta_min         1.430
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2012/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            Orange-brown
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       Block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         10717
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0795
_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^)+(0.1254P)^2^+26.3087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8462
_reflns_number_total             10717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00034c3.cif
_cod_data_source_block           twin5
_cod_depositor_comments
'Adding full bibliography for 7718098--7718101.cif.'
_cod_database_code               7718099
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              13676