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_1575433
_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         'C14 H20 Cl Cu N4'
_chemical_formula_sum            'C14 H20 Cl Cu N4'
_chemical_formula_weight         343.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 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.
;
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_cell_volume                     1598.2(9)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    enCIFer
_computing_publication_material  Mercury
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_computing_structure_solution    'SHELXL-2019/2 (Sheldrick, 2019)'
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_diffrn_measured_fraction_theta_max 0.990
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -31
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 0.840
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_diffrn_reflns_theta_full        26.444
_diffrn_reflns_theta_max         26.444
_diffrn_reflns_theta_min         2.622
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.039(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2764
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0352
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    0.689
_reflns_Friedel_fraction_max     0.689
_reflns_number_gt                2207
_reflns_number_total             2764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01595b3.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 1575433--1575435.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1575433
_shelx_shelxl_version_number     2019/3
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_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              80677
_shelx_hkl_checksum              93519