Catalytic catechol oxidation by copper complexes: development of a structure-activity relationship.
Ording-Wenker, Erica C M; Siegler, Maxime A.; Lutz, Martin; Bouwman, Elisabeth; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12196–12209; doi:10.1039/c5dt01041a

data_7034732
_publ_section_title
;
 Catalytic catechol oxidation by copper complexes: development of a
 structure-activity relationship.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12196
_journal_page_last               12209
_journal_paper_doi               10.1039/c5dt01041a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C28 H32 Cl2 Cu2 N6 S2, 2.0(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C32 H38 B2 Cl2 Cu2 F8 N8 S2'
_chemical_formula_weight         970.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-12 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.022(2)
_cell_angle_beta                 107.238(2)
_cell_angle_gamma                99.5150(18)
_cell_formula_units_Z            2
_cell_length_a                   12.4006(2)
_cell_length_b                   13.1923(3)
_cell_length_c                   14.4294(4)
_cell_measurement_reflns_used    16287
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      1.78
_cell_volume                     2114.51(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 15.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28931
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         9699
_refine_ls_number_restraints     752
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0320P)^2^+0.7327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                8706
_reflns_number_total             9699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt01041a2.cif
_cod_data_source_block           '[CuII2(L1SSL1)(Cl)2]n(BF4)2n'
_cod_depositor_comments
'Adding full bibliography for 7034724--7034733.cif.'
_cod_original_cell_volume        2114.51(8)
_cod_database_code               7034732