Synthesis, characterization and catalytic activity of copper(ii) complexes containing a redox-active benzoxazole iminosemiquinone ligand.
Balaghi, S. Esmael; Safaei, Elham; Chiang, Linus; Wong, Edwin W. Y.; Savard, Didier; Clarke, Ryan M.; Storr, Tim; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6829–6839; doi:10.1039/c3dt00004d

data_7021142
_publ_section_title
;
 Synthesis, characterization and catalytic activity of copper(ii)
 complexes containing a redox-active benzoxazole iminosemiquinone ligand.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6829
_journal_page_last               6839
_journal_paper_doi               10.1039/c3dt00004d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C39 H50 Cu1 N3 O4'
_chemical_formula_sum            'C39 H50 Cu N3 O4'
_chemical_formula_weight         688.39
_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
_cell_angle_alpha                90
_cell_angle_beta                 98.1790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5963(12)
_cell_length_b                   16.3407(16)
_cell_length_c                   18.3053(18)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.23
_cell_volume                     3729.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP/PovRay/XXXX
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    ' SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44491
_diffrn_reflns_theta_full        25.655
_diffrn_reflns_theta_max         28.826
_diffrn_reflns_theta_min         2.055
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6170
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6148
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.0019360
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.217 0.194 0.900E-01 0.135E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0874
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0440
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                6638
_reflns_number_total             9153
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.19
_oxford_diffrn_Wilson_scale      100.76
_oxford_refine_ls_r_factor_ref   0.0417
_oxford_refine_ls_scale          0.10252(12)
_oxford_reflns_number_all        9153
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c3dt00004d.txt
_cod_data_source_block           LBSQCuOAc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C39 H50 Cu1 N3 O4'
_cod_database_code               7021142