Bridging linker installation strategy in the engineering of copper(ii) complexes: activation of nitriles, efficient catalysts for the cyanosilylation of aldehydes
Gurbanov, Atash V.; Mahmoudi, Ghodrat; Zangrando, Ennio; Zubkov, Fedor I.; Hasanov, Khudayar I.; Mahmudov, Kamran T.; CrystEngComm 26 (2024) 6692–6700; doi:10.1039/D4CE00950A

data_7249572
_publ_section_title
;
 Bridging linker installation strategy in the engineering of copper(ii)
 complexes: activation of nitriles, efficient catalysts for the
 cyanosilylation of aldehydes
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              6692
_journal_page_last               6700
_journal_paper_doi               10.1039/D4CE00950A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C20 H16 Cu N6 O4 S3 [+ solvent]'
_chemical_formula_sum            'C20 H16 Cu N6 O4 S3'
_chemical_formula_weight         564.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-08-16 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.633(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.938(4)
_cell_length_b                   30.421(10)
_cell_length_c                   15.066(4)
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.65
_cell_volume                     5243(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50955
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_min         2.042
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       needle
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+30.8360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3987
_reflns_number_total             5376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00950a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7249567--7249573.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7249572
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.888
_shelx_res_checksum              26075
_shelx_hkl_checksum              13256
_shelx_fab_checksum              9610