Exploring the Interaction of N/S Compounds with a Dicopper Center: Tyrosinase Inhibition and Model Studies
Buitrago, Elina; Vuillamy, Alexandra; Boumendjel, Ahcène; Yi, Wei; Gellon, Gisèle; Hardré, Renaud; Philouze, Christian; Serratrice, Guy; Jamet, Hélène; Réglier, Marius; Belle, Catherine; Inorganic Chemistry  (2014) 141121084717003–; doi:10.1021/ic501829s

data_4341747
_publ_section_title
;
 Exploring the Interaction of N/S Compounds with a Dicopper Center:
 Tyrosinase Inhibition and Model Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141121084717003
_journal_paper_doi               10.1021/ic501829s
_journal_year                    2014
_chemical_formula_moiety         'C40 H40 Cu2 N8 O S, 2(Cl O4), C4 H8 O'
_chemical_formula_sum            'C44 H48 Cl2 Cu2 N8 O10 S'
_chemical_formula_weight         1078.94
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-12-16
_audit_creation_method
;
  Olex2 1.1
  (compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_cell_angle_alpha                97.76(3)
_cell_angle_beta                 100.21(3)
_cell_angle_gamma                103.22(3)
_cell_formula_units_Z            2
_cell_length_a                   9.976(2)
_cell_length_b                   10.682(2)
_cell_length_c                   22.847(5)
_cell_measurement_temperature    200(2)
_cell_volume                     2293.1(9)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40933
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.393751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS v1-05 (Bruker-Nonius) was used for absorption correction.
R(int) was 0.0617 before and 0.0569 after correction for twin component 1.
R(int) was 0.0855 before and 0.0810 after correction for twin component 2.
The Ratio of minimum to maximum transmission is 0.6689.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         10084
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+27.3494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2216
_refine_ls_wR_factor_ref         0.2386
_reflns_number_gt                7898
_reflns_number_total             10084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501829s_si_001.cif
_cod_data_source_block           nanny
_cod_original_cell_volume        2293.2(8)
_cod_database_code               4341747