Copper(I) complexes bearing mesoionic carbene ligands: influencing the activity in catalytic halo-click reactions.
Suntrup, Lisa; Beerhues, Julia; Etzold, Oliver; Sarkar, Biprajit; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15504–15510; doi:10.1039/d0dt02023k

data_7706280
_publ_section_title
;
 Copper(I) complexes bearing mesoionic carbene ligands: influencing the
 activity in catalytic halo-click reactions.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15504
_journal_page_last               15510
_journal_paper_doi               10.1039/d0dt02023k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C62 H48 Cl4 Cu2 F6 N12 O6 S2'
_chemical_formula_weight         1504.12
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2015-12-15 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                81.941(5)
_cell_angle_beta                 84.184(5)
_cell_angle_gamma                74.672(5)
_cell_formula_units_Z            2
_cell_length_a                   12.651(5)
_cell_length_b                   14.796(5)
_cell_length_c                   18.256(5)
_cell_measurement_reflns_used    10467
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      1.13
_cell_volume                     3255.7(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30012
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.695
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         13309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+5.1326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                10467
_reflns_number_total             13309
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d0dt02023k2.cif
_cod_data_source_block           sar538m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7706280