The roles of the phenol groups and auxiliary ligand of copper(II) complexes with tetradentate ligands in aerobic oxidation of benzyl alcohol
Zhan, Guangli; Zhong, Wei; Wei, Zhenhong; Liu, Zhenzhen; Liu, Xiaoming; Dalton Trans.  (2017) –; doi:10.1039/C7DT01716B

data_7043227
_publ_section_title
;
 The roles of the phenol groups and auxiliary ligand of copper(II)
 complexes with tetradentate ligands in aerobic oxidation of benzyl
 alcohol
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01716B
_journal_year                    2017
_chemical_formula_sum            'C24 H20 Cu F6 N2 O4'
_chemical_formula_weight         577.96
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-22 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.074(3)
_cell_angle_gamma                90.00
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.1480
_cell_volume                     4844.6(3)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.0220
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24174
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.92
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
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_exptl_crystal_size_mid          0.29
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+1.0474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                7161
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01716b2.cif
_cod_data_source_block           3
_cod_original_cell_volume        4844.6(2)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7043227