New copper(I) complexes of bulky 5-substituted-2-iminopyrrolyl ligands as catalysts for azide-alkyne cycloaddition
Gomes, Pedro T.; Cruz, Tiago Carpinteiro; Lopes, Patrícia S.; Lemos, Maria Amélia N. D. A.; Veiros, Luis F.; Dalton Transactions  (2023) –; doi:10.1039/D3DT00617D

data_7713099
_publ_section_title
;
 New copper(I) complexes of bulky 5-substituted-2-iminopyrrolyl ligands as
 catalysts for azide-alkyne cycloaddition
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00617D
_journal_year                    2023
_chemical_formula_moiety         'C50 H56 Cu2 N4 O4'
_chemical_formula_sum            'C50 H56 Cu2 N4 O4'
_chemical_formula_weight         904.06
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-21 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                83.347(6)
_cell_angle_beta                 80.624(6)
_cell_angle_gamma                80.833(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5418(9)
_cell_length_b                   11.9349(11)
_cell_length_c                   21.971(2)
_cell_measurement_reflns_used    1588
_cell_measurement_temperature    150
_cell_measurement_theta_max      19.13
_cell_measurement_theta_min      2.93
_cell_volume                     2681.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    enCIFer
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.961
_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  0.0
_diffrn_reflns_av_unetI/netI     0.1698
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9920
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.826
_diffrn_reflns_theta_min         1.736
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       prism
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0122(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5305
_reflns_number_total             9920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00617d3.cif
_cod_data_source_block           1d
_cod_database_code               7713099
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              7920
_platon_squeeze_void_probe_radius 1.20