Aerobic intramolecular carbon-hydrogen bond oxidation promoted by Cu(I) complexes.
Álvarez, María; Molina, Francisco; Fructos, Manuel R.; Urbano, Juan; Álvarez, Eleuterio; Sodupe, Mariona; Lledós, Agustí; Pérez, Pedro J; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14647–14655; doi:10.1039/d0dt03198d

data_7705463
_publ_section_title
;
 Aerobic intramolecular carbon-hydrogen bond oxidation promoted by Cu(I)
 complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14647
_journal_page_last               14655
_journal_paper_doi               10.1039/d0dt03198d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C48 H54 B Cu N8, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H58 B Cl4 Cu N8'
_chemical_formula_weight         987.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-21 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5272(3)
_cell_length_b                   12.1231(3)
_cell_length_c                   33.9287(8)
_cell_measurement_reflns_used    7208
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.42
_cell_volume                     5116.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51414
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.637
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       prism
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9226
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+3.1554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7427
_reflns_number_total             9226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03198d2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7705460--7705465.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705463
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.876
_shelx_res_checksum              54928