Copper(II) complex with a redox-noninnocent Schiff base bearing a tetraphenyldisiloxane unit: synthesis, structure and catalytic oxidation of cyclohexane.
Wittmann, Christopher; Palamarciuc, Oleg; Dascalu, Mihaela; Cazacu, Maria; Nesterov, Dmytro S.; Pombeiro, Armando J. L.; Rapta, Peter; Arion, Vladimir B.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10984–11005; doi:10.1039/d5dt01028d

data_7718909
_publ_section_title
;
 Copper(II) complex with a redox-noninnocent Schiff base bearing a
 tetraphenyldisiloxane unit: synthesis, structure and catalytic oxidation
 of cyclohexane.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10984
_journal_page_last               11005
_journal_paper_doi               10.1039/d5dt01028d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C60 H74 Cu N2 O3 Si2, 0.375(C H4 O), 0.875(C H Cl3)'
_chemical_formula_sum            'C61.25 H76.38 Cl2.62 Cu N2 O3.38 Si2'
_chemical_formula_weight         1107.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-25 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.482(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1866(5)
_cell_length_b                   27.5398(8)
_cell_length_c                   16.4083(6)
_cell_measurement_reflns_used    65033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      3.10
_cell_volume                     5947.8(4)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2024 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            104761
_diffrn_reflns_point_group_measured_fraction_full 0.722
_diffrn_reflns_point_group_measured_fraction_max 0.715
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.095
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.3530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             2346
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.185(16)
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         17425
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0675P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.406
_reflns_Friedel_fraction_full    0.437
_reflns_Friedel_fraction_max     0.423
_reflns_number_gt                11990
_reflns_number_total             17425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01028d71.cif
_cod_data_source_block           CHWI1180
_cod_depositor_comments
'Adding full bibliography for 7718908--7718909.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7718909
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              62398
_shelx_hkl_checksum              23709