Well-defined Cu(I) complexes based on [N,P]-pyrrole ligands catalyzed a highly endoselective 1,3-dipolar cycloaddition.
Alvarado-Castillo, Miguel A; Cortés-Mendoza, Salvador; Barquera-Lozada, José E; Delgado, Francisco; Toscano, Ruben A.; Ortega-Alfaro, M Carmen; López-Cortés, José G; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2231–2241; doi:10.1039/d3dt03692h

data_7714831
_publ_section_title
;
 Well-defined Cu(I) complexes based on [N,P]-pyrrole ligands catalyzed a
 highly endoselective 1,3-dipolar cycloaddition.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2231
_journal_page_last               2241
_journal_paper_doi               10.1039/d3dt03692h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H54 Br2 Cu2 N4 P2'
_chemical_formula_sum            'C32 H54 Br2 Cu2 N4 P2'
_chemical_formula_weight         843.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-09-18 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.2040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7269(3)
_cell_length_b                   16.8301(7)
_cell_length_c                   24.7526(10)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.67
_cell_measurement_theta_min      2.75
_cell_volume                     3629.8(2)
_computing_cell_refinement       'APEX3 v2019.1-0(Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.1-0(Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2014)'
_computing_molecular_graphics    'SHELXLe (H\"ubschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            48837
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         2.337
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    3.489
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.238
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         12070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+1.7936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9943
_reflns_number_total             12070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03692h2.cif
_cod_data_source_block           Compound_4d
_cod_depositor_comments
'Adding full bibliography for 7714829--7714832.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714831
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.332
_shelx_estimated_absorpt_t_max   0.491
_shelx_res_checksum              74195