Copper–complexes for Chemoselective N-arylation of Arylamines and Sulfanilamides via Chan-Evans-Lam Cross-Coupling
Raju, Selvam; Teimouri, Mohsen; Adhikari, Bhupendra; Donnadieu, Bruno; Stokes, Sean L.; Emerson, Joseph; Dalton Transactions  (2023) –; doi:10.1039/D3DT02659K

data_7714108
_publ_section_title
;
 Copper--complexes for Chemoselective N-arylation of Arylamines and
 Sulfanilamides via Chan-Evans-Lam Cross-Coupling
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02659K
_journal_year                    2023
_chemical_formula_moiety         'C21 H18 Cu F6 N4 O8 S2'
_chemical_formula_sum            'C21 H18 Cu F6 N4 O8 S2'
_chemical_formula_weight         696.05
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-09-13 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                100.260(3)
_cell_angle_beta                 90.700(3)
_cell_angle_gamma                97.224(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8701(7)
_cell_length_b                   11.5840(11)
_cell_length_c                   14.7103(13)
_cell_measurement_reflns_used    842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.347
_cell_measurement_theta_min      2.480
_cell_volume                     1308.4(2)
_computing_cell_refinement       'APEX4 v2022, 10.0'
_computing_data_collection       'APEX4 v2022, 10.0'
_computing_data_reduction        'APEX4 v2022, 10.0'
_computing_molecular_graphics    'Mercury 2022-3.0, POV-Ray v 3.7'
_computing_publication_material  'APEX4 v2022, 10.0'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    SHELXTL-2018/3
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38725
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.480
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.588
_exptl_crystal_size_mid          0.493
_exptl_crystal_size_min          0.245
_refine_diff_density_max         5.218
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0576P)^2^+9.3047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4673
_reflns_number_total             4782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02659k2.cif
_cod_data_source_block           mo_d_je_011_final
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'DUAL' was changed to
'dual' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_secondary' value 'DIFMAP' was changed
to 'difmap' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7714108
_shelx_estimated_absorpt_t_min   0.566
_shelx_estimated_absorpt_t_max   0.776
_shelx_res_checksum              25463