Heterobridged Dinuclear, Tetranuclear, Dinuclear-Based 1-D, and Heptanuclear-Based 1-D Complexes of Copper(II) Derived from a Dinucleating Ligand: Syntheses, Structures, Magnetochemistry, Spectroscopy, and Catecholase Activity
Samit Majumder; Sohini Sarkar; Sujit Sasmal; E. Carolina Sañudo; Sasankasekhar Mohanta; Inorganic Chemistry 50 (2011) 7540–7554; doi:10.1021/ic200409d

data_4325865
_publ_section_title
;
 Heterobridged Dinuclear, Tetranuclear, Dinuclear-Based 1-D, and
 Heptanuclear-Based 1-D Complexes of Copper(II) Derived from a
 Dinucleating Ligand: Syntheses, Structures, Magnetochemistry,
 Spectroscopy, and Catecholase Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7540
_journal_page_last               7554
_journal_paper_doi               10.1021/ic200409d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C54 H64 Cu7 N43 O5'
_chemical_formula_weight         1840.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                106.7910(10)
_cell_angle_beta                 104.2630(10)
_cell_angle_gamma                107.7670(10)
_cell_formula_units_Z            1
_cell_length_a                   11.5844(10)
_cell_length_b                   11.9880(10)
_cell_length_c                   14.8922(13)
_cell_measurement_temperature    100(2)
_cell_volume                     1754.0(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\p and \w 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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12925
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  0.6969
_exptl_absorpt_correction_T_min  0.5445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     936
_refine_ls_number_reflns         9863
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+4.8715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                7655
_reflns_number_total             9863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200409d_si_002_5.cif
_cod_data_source_block           5
_cod_database_code               4325865