σ-BH activation of NHC → BH<sub>3</sub> fragments in dinuclear Cu complexes.
Camy, Aurèle; Martins-Bessa, David; Vendier, Laure; Fernández, Israel; Bontemps, Sébastien; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7333–7339; doi:10.1039/d5dt00586h

data_7718465
_publ_section_title
;
 &#x3c3;-BH activation of NHC &#x2192; BH<sub>3</sub> fragments in
 dinuclear Cu complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7333
_journal_page_last               7339
_journal_paper_doi               10.1039/d5dt00586h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C31 H56 B Cu2 N5 P2, 2(B F4), C H2 Cl2'
_chemical_formula_sum            'C32 H58 B3 Cl2 Cu2 F8 N5 P2'
_chemical_formula_weight         957.18
_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
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_audit_update_record
;
2025-03-10 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                75.201(3)
_cell_angle_beta                 85.773(3)
_cell_angle_gamma                72.282(3)
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_cell_length_b                   13.1058(13)
_cell_length_c                   16.0684(17)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.27
_cell_volume                     2230.8(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       \w-\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48972
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.428
_diffrn_reflns_theta_min         1.683
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       platelet
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+17.2233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6417
_reflns_number_total             8170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00586h3.cif
_cod_data_source_block           ACN250522
_cod_depositor_comments
'Adding full bibliography for 7718464--7718466.cif.'
_cod_database_code               7718465
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              87034
_shelx_hkl_checksum              31388