Copper catalysed aerobic oxidation of benzylic alcohols in an imidazole containing N4 ligand framework.
Jain, Rahul; Gibson, Tony J.; Mashuta, Mark S.; Buchanan, Robert M.; Grapperhaus, Craig A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18356–18364; doi:10.1039/c6dt03395d

data_7041064
_publ_section_title
;
 Copper catalysed aerobic oxidation of benzylic alcohols in an imidazole
 containing N4 ligand framework.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18356
_journal_page_last               18364
_journal_paper_doi               10.1039/c6dt03395d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C16 H27 Cu N8, 3(Cl O4), C2 H3 N '
_chemical_formula_sum            'C18 H30 Cl3 Cu N9 O12'
_chemical_formula_weight         734.40
_chemical_name_common            '[HL3-Cu(CH3CN)2][ClO4]3'
_chemical_name_systematic        '[HL3-Cu(CH3CN)2][ClO4]3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
<i>CrysAlis PRO</i> (Agilent, 2013) 
Version 1.171.36.32
;
_audit_update_record
;
2016-08-29 deposited with the CCDC.
2016-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.295(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.0000(5)
_cell_length_b                   8.71951(15)
_cell_length_c                   30.2613(6)
_cell_measurement_reflns_used    22112
_cell_measurement_temperature    100.4(6)
_cell_measurement_theta_max      29.2710
_cell_measurement_theta_min      3.5070
_cell_volume                     6064.0(2)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2013)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2013)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2013)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae<i>et al.</i>, 2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.4(6)
_diffrn_detector_area_resol_mean 10.2836
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega    1.00   62.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6759   57.0000  -30.0000 61

  2 omega  -41.00   16.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6759   57.0000 -150.0000 57

  3 omega  -60.00   32.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9884  -57.0000  -90.0000 92

  4 omega   -7.00   25.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9884   77.0000    0.0000 32

  5 omega  -17.00   80.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9884   57.0000   60.0000 97

  6 omega  -86.00   14.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6759  -57.0000 -150.0000 100

;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            65658
_diffrn_reflns_theta_full        26.63
_diffrn_reflns_theta_max         26.63
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 SCALE3 ABSPACK.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+3.9078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                10607
_reflns_number_total             12678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6dt03395d2.cif
_cod_data_source_block           rmb334lta
_cod_depositor_comments
'Adding full bibliography for 7041063--7041064.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7041064