'Auto-click' functionalization for diversified copper(i) and gold(i) NHCs.
Ibrahim, Houssein; Gibard, Clémentine; Hesling, Cédric; Guillot, Régis; Morel, Laurent; Gautier, Arnaud; Cisnetti, Federico; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6981–6989; doi:10.1039/c4dt00429a

data_7029741
_publ_section_title
;
 'Auto-click' functionalization for diversified copper(i) and gold(i)
 NHCs.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6981
_journal_page_last               6989
_journal_paper_doi               10.1039/c4dt00429a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C38 H43 Cl Cu N5 O2, 2(C2 H6 O S)'
_chemical_formula_sum            'C42 H55 Cl Cu N5 O4 S2'
_chemical_formula_weight         857.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.0760(10)
_cell_angle_beta                 94.6390(10)
_cell_angle_gamma                90.1870(10)
_cell_formula_units_Z            4
_cell_length_a                   10.6132(3)
_cell_length_b                   17.8260(5)
_cell_length_c                   23.1406(6)
_cell_measurement_reflns_used    9237
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.29
_cell_volume                     4360.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            82883
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         0.88
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_correction_T_min  0.8896
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.410
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         25773
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+4.1080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                18361
_reflns_number_total             25773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00429a2.cif
_cod_data_source_block           7c
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029741.cif.
;
_cod_database_code               7029741