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_7713097
_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         'C25 H23 Cu F6 N2'
_chemical_formula_sum            'C25 H23 Cu F6 N2'
_chemical_formula_weight         528.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 108.6830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8775(7)
_cell_length_b                   16.6289(6)
_cell_length_c                   16.1945(6)
_cell_measurement_reflns_used    7894
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      2.81
_cell_volume                     4815.8(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0632
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33648
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.355
_diffrn_reflns_theta_min         2.450
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         7210
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+3.8607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5432
_reflns_number_total             7210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00617d3.cif
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7713097
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              40673