On the Structural and Electronic Properties of [Zn2(4,4'-bipyridine)(mes)4]n- (n= 0-2), a Homologous Series of Bimetallic Complexes Bridged by Neutral, Anionic, and Dianionic 4,4'-Bipyridine
Mark Irwin; Tobias Krämer; John E. McGrady; Jose M. Goicoechea; Inorganic Chemistry 50 (2011) 5006–5014; doi:10.1021/ic200241d

data_4325201
_publ_contact_author
;
 Dr. J. M. Goicoechea           
 Chemistry Research Laboratory
 University of Oxford
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_contact_author_email       jose.goicoechea@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 272690'
_publ_contact_author_phone       '+44 1865 275961'
_publ_section_title
;
 On the Structural and Electronic Properties of
 [Zn2(4,4'-bipyridine)(mes)4]n- (n= 0-2), a Homologous Series of
 Bimetallic Complexes Bridged by Neutral, Anionic, and Dianionic
 4,4'-Bipyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5006
_journal_page_last               5014
_journal_paper_doi               10.1021/ic200241d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C46 H52 N2 Zn2'
_chemical_formula_sum            'C46 H52 N2 Zn2'
_chemical_formula_weight         763.64
_chemical_name_systematic
; 
[Zn2(4,4'-bipy)(Mes)4]
;
_space_group_IT_number           2
_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                83.461(1)
_cell_angle_beta                 80.452(1)
_cell_angle_gamma                73.809(1)
_cell_formula_units_Z            4
_cell_length_a                   11.3857(1)
_cell_length_b                   19.2169(2)
_cell_length_c                   19.5817(2)
_cell_measurement_reflns_used    11598
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     4047.15(7)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35531
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         5.13
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         18473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+1.6179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                14635
_reflns_number_total             18473
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic200241d_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4325201