Modulating the M-M Distance in Dinuclear Complexes. New Ligand with a 2,2'-Biphenol Fragment as Key Unit: Synthesis, Coordination Behavior, and Crystal Structures of Cu(II) and Zn(II) Dinuclear Complexes
Gianluca Ambrosi; Mauro Formica; Vieri Fusi; Luca Giorgi; Annalisa Guerri; Mauro Micheloni; Paola Paoli; Roberto Pontellini; Patrizia Rossi; Inorganic Chemistry 46 (2007) 309–320; doi:10.1021/ic061474n

data_4306992
_publ_contact_author_address
;Institure of Chemical Science 
University of Urbino
Piazza Rinascimento 6 - 61029 Urbino - ITALY
;
_publ_contact_author_email       vieri@uniurb.it
_publ_contact_author_fax         +390722350032
_publ_contact_author_name        'Vieri Fusi'
_publ_contact_author_phone       +390722350032
_publ_section_title
;
Modulating the M-M Distance in Dinuclear Complexes. New Ligand with a
2,2'-Biphenol Fragment as Key Unit: Synthesis, Coordination Behavior,
and Crystal Structures of Cu(II) and Zn(II) Dinuclear Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              309
_journal_page_last               320
_journal_paper_doi               10.1021/ic061474n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C22 H38 Cl2 Cu2 N6 O12'
_chemical_formula_weight         776.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 93.465(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5752(8)
_cell_length_b                   12.3110(4)
_cell_length_c                   16.698(2)
_cell_measurement_temperature    293
_cell_volume                     1554.4(3)
_computing_cell_refinement       'SMART, Siemens (1995)'
_computing_data_collection       'SMART, Siemens (1995)'
_computing_data_reduction        'SAINT, Siemens (1995)'
_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
_computing_publication_material  'PARST-97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Altomare, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'three circles SMART CCD'
_diffrn_measurement_method       'intensity from \w scans'
_diffrn_radiation_monochromator  'Goebel mirrors'
_diffrn_radiation_source         'Siemens rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4932
_diffrn_reflns_theta_full        56.19
_diffrn_reflns_theta_max         56.19
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    3.874
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         2867
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.105
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1031P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                1403
_reflns_number_total             2867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061474nsi20060804_034854_2.cif
_cod_data_source_block           6
_cod_database_code               4306992