Covalent Linkage of the Type-2 and Type-3 Structural Mimics to Model the Active Site Structure of Multicopper Oxidases: Synthesis and Magneto- Structural Properties of Two Angular Trinuclear Copper(II) Complexes
Arindam Mukherjee; Indranil Rudra; Sunil G. Naik; Suryanarayanasastry Ramasesha; Munirathinam Nethaji; Akhil R. Chakravarty; Inorganic Chemistry 42 (2003) 5660–5668; doi:10.1021/ic034565i

data_4314198
_publ_section_title
;
 Covalent Linkage of the Type-2 and Type-3 Structural Mimics to Model the
 Active Site Structure of Multicopper Oxidases: Synthesis and Magneto-
 Structural Properties of Two Angular Trinuclear Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5660
_journal_page_last               5668
_journal_paper_doi               10.1021/ic034565i
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C37 H38 Cl1 Cu3 N6 O11.5'
_chemical_formula_sum            'C37 H38 Cl Cu3 N6 O11.5'
_chemical_formula_weight         976.80
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.925(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.884(3)
_cell_length_b                   19.224(4)
_cell_length_c                   14.829(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3920.1(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30001
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  0.6752
_exptl_absorpt_correction_T_min  0.5143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing,R.H. Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7652
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1032P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1913
_reflns_number_gt                4377
_reflns_number_total             7652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034565isi20030526_085642.cif
_cod_data_source_block           complex_1
_cod_original_cell_volume        3919.9(13)
_cod_original_formula_sum        'C37 H38 Cl Cu3 N6 O11.50'
_cod_database_code               4314198