Synthesis and characterization of copper(ii) complexes with multidentate ligands as catalysts for the direct hydroxylation of benzene to phenol.
Wu, Li; Zhong, Wei; Xu, Beibei; Wei, Zhenhong; Liu, Xiaoming; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8013–8020; doi:10.1039/c5dt00575b

data_7034537
_publ_section_title
;
 Synthesis and characterization of copper(ii) complexes with multidentate
 ligands as catalysts for the direct hydroxylation of benzene to phenol.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8013
_journal_page_last               8020
_journal_paper_doi               10.1039/c5dt00575b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C15 H17 Cl2 Cu N3 O'
_chemical_formula_weight         389.76
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_audit_update_record
;
2015-03-02 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.941(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   13.526(6)
_cell_length_c                   13.154(6)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.7718
_cell_measurement_theta_min      2.6817
_cell_volume                     1633.2(13)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0646
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12307
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.7762
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.25
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_refine_diff_density_max         0.986
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
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_reflns_number_total             3206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00575b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7034537--7034538.cif.'
_cod_original_cell_volume        1633.1(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7034537