Borane-functionalized heteroscorpionate copper complexes as catalysts for azide-alkyne cycloaddition.
Cruz, Tiago F. C.; López-Sánchez, Belén; Lemos, M Amélia N D A; Romerosa, Antonio; Martins, Luísa M D R S; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13472–13482; doi:10.1039/d5dt01595b

data_1575435
_publ_section_title
;
 Borane-functionalized heteroscorpionate copper complexes as catalysts for
 azide-alkyne cycloaddition.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13472
_journal_page_last               13482
_journal_paper_doi               10.1039/d5dt01595b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C16 H23 B Cu F4 N5'
_chemical_formula_sum            'C16 H23 B Cu F4 N5'
_chemical_formula_weight         435.74
_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-2019/3
_audit_update_record
;
2025-08-12 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.813(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.002(4)
_cell_length_b                   8.038(2)
_cell_length_c                   18.973(7)
_cell_measurement_reflns_used    5403
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.75
_cell_volume                     1980.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    enCIFer
_computing_publication_material  Mercury
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2049
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48292
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.149
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+1.5836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2795
_reflns_number_total             4287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01595b3.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 1575433--1575435.cif.'
_cod_original_cell_volume        1980.4(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575435
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.724
_shelx_estimated_absorpt_t_max   0.847
_shelx_res_checksum              44917
_shelx_hkl_checksum              22335