Chemical Reactivity and Electrochemistry of Metal-Metal-Bonded Zincocenes
Mario Carrasco; Riccardo Peloso; Irene Resa; Amor Rodríguez; Luis Sánchez; Eleuterio Álvarez; Celia Maya; Rafael Andreu; Juan José Calvente; Agustín Galindo; Ernesto Carmona; Inorganic Chemistry 50 (2011) 6361–6371; doi:10.1021/ic200816f

data_4325562
_publ_contact_author_address
;
 Prof. Dr. Ernesto Carmona
 Instituto de Investigaciones Quimicas - Departamento de Quimica Inorganica, 
 Consejo Superior de Investigaciones Cientificas - Universidad de Sevilla, 
 Avda. Americo Vespucio s/n, 41092, Sevilla, Spain
;
_publ_contact_author_email       guzman@us.es
_publ_contact_author_fax         '+34 954 460565'
_publ_contact_author_name        'Prof. Dr. Ernesto Carmona'
_publ_contact_author_phone       '+34 954 489558'
_publ_section_title
;
 Chemical Reactivity and Electrochemistry of Metal-Metal-Bonded Zincocenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6361
_journal_page_last               6371
_journal_paper_doi               10.1021/ic200816f
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C58 H92 N4 O2 Zn4'
_chemical_formula_sum            'C58 H92 N4 O2 Zn4'
_chemical_formula_weight         1138.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.452(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1353(8)
_cell_length_b                   22.0335(14)
_cell_length_c                   14.2988(12)
_cell_measurement_reflns_used    4989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.30
_cell_volume                     2877.2(4)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17316
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+0.6360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                4634
_reflns_number_total             6348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200816f_si_001_5.cif
_cod_data_source_block           8
_cod_database_code               4325562