Robust dicopper(i) μ-boryl complexes supported by a dinucleating naphthyridine-based ligand.
Ríos, Pablo; See, Matthew S.; Handford, Rex C.; Teat, Simon J.; Tilley, T. Don; Chemical science 13 (2022) 6619–6625; doi:10.1039/d2sc00848c

data_1566970
_publ_section_title
;
 Robust dicopper(i) \m-boryl complexes supported by a dinucleating
 naphthyridine-based ligand.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6619
_journal_page_last               6625
_journal_paper_doi               10.1039/d2sc00848c
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C78 H69 B2 Cu4 F16 N14 O12.5 S4'
_chemical_formula_weight         2110.49
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-11 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.5430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.48590(10)
_cell_length_b                   32.2974(3)
_cell_length_c                   21.2406(2)
_cell_measurement_reflns_used    52590
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.4150
_cell_measurement_theta_min      3.4770
_cell_volume                     8565.14(13)
_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_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            122461
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_min         3.438
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67457
_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            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       plate
_exptl_crystal_F_000             4276
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1501
_refine_ls_number_reflns         17501
_refine_ls_number_restraints     1299
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0866
_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^)+(0.1627P)^2^+18.0029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2561
_refine_ls_wR_factor_ref         0.2677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14574
_reflns_number_total             17501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00848c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1566968--1566970.cif.'
_cod_original_cell_volume        8565.15(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C78 H69 B2 Cu4 F16 N14 O12.50 S4'
_cod_database_code               1566970
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.526
_shelx_estimated_absorpt_t_max   0.798
_shelx_res_checksum              66506
_shelx_hkl_checksum              20155