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_7706281
_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            'C68 H57 Ag2 F6 N14 O7 S2'
_chemical_formula_weight         1576.13
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-15 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                81.103(5)
_cell_angle_beta                 88.574(5)
_cell_angle_gamma                84.738(5)
_cell_formula_units_Z            2
_cell_length_a                   14.906(5)
_cell_length_b                   15.174(5)
_cell_length_c                   15.306(5)
_cell_measurement_reflns_used    10034
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      1.35
_cell_volume                     3406(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29995
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.090
_diffrn_reflns_theta_min         1.347
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       plate
_exptl_crystal_F_000             1598
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.351
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         12905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0740
_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^)+(0.0531P)^2^+65.7747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2124
_refine_ls_wR_factor_ref         0.2258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10034
_reflns_number_total             12905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02023k2.cif
_cod_data_source_block           sar546m
_cod_database_code               7706281
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              3203