A New Branched Phenanthroline Derivative Ligand: Synthesis, Solution Chemistry, and Crystal Structures of Copper(II) and Zinc(II) Complexes
Gianluca Ambrosi; Mauro Formica; Vieri Fusi; Luca Giorgi; Annalisa Guerri; Mauro Micheloni; Paola Paoli; Roberto Pontellini; Patrizia Rossi; Inorganic Chemistry 46 (2007) 4737–4748; doi:10.1021/ic070184j

data_4308180
_publ_contact_author_address
;Institute of Chemical Sciences,
University of Urbino,
P.za Rinascimento 6, 
I-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       +390722378347
_publ_section_title
;
A New Branched Phenanthroline Derivative Ligand: Synthesis, Solution
Chemistry, and Crystal Structures of Copper(II) and Zinc(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4737
_journal_page_last               4748
_journal_paper_doi               10.1021/ic070184j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '2(C22 H34 Cl2 Cu2 N8 O4), 4(Cl O4)'
_chemical_formula_sum            'C22 H34 Cl4 Cu2 N8 O12'
_chemical_formula_weight         871.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 114.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.493(6)
_cell_length_b                   10.969(4)
_cell_length_c                   18.647(5)
_cell_measurement_temperature    298
_cell_volume                     3267(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur3 4 circles diffractometer'
_diffrn_measurement_method       'intensity from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4496
_diffrn_reflns_theta_full        17.23
_diffrn_reflns_theta_max         17.23
_diffrn_reflns_theta_min         3.97
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  0.5329
_exptl_absorpt_correction_T_min  0.3924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         1945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0971
_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^)+(0.1128P)^2^+32.5019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2483
_reflns_number_gt                1306
_reflns_number_total             1945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070184j-file001_1.cif
_cod_data_source_block           6
_cod_original_cell_volume        3266.6(19)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4308180