A quick Chan-Lam C-N and C-S cross coupling at room temperature in the presence of square pyramidal [Cu(DMAP)4I]I as a catalyst.
Roy, Subhasish; Sarma, Manas Jyoti; Kashyap, Bishwapran; Phukan, Prodeep; Chemical communications (Cambridge, England) 52 (2016) 1170–1173; doi:10.1039/c5cc04619j

data_7118378
_publ_section_title
;
 A quick Chan-Lam C-N and C-S cross coupling at room temperature in the
 presence of square pyramidal [Cu(DMAP)4I]I as a catalyst.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1170
_journal_page_last               1173
_journal_paper_doi               10.1039/c5cc04619j
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C28 H40 Cu I2 N8'
_chemical_formula_weight         806.02
_chemical_name_systematic        '[Cu(DMAP)4I]I'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-19 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.8500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1909(3)
_cell_length_b                   19.1754(4)
_cell_length_c                   20.7590(4)
_cell_measurement_temperature    296(2)
_cell_volume                     6672.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61812
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.535
_exptl_absorpt_correction_T_max  0.5698
_exptl_absorpt_correction_T_min  0.4707
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3192
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         16166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0966P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                8300
_reflns_number_total             16166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04619j2.cif
_cod_data_source_block           bs_pp_cuidmap_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7118378