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_4325558
_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         'C18 H32 Cl2 N4 Zn'
_chemical_formula_sum            'C18 H32 Cl2 N4 Zn'
_chemical_formula_weight         440.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.728(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0146(2)
_cell_length_b                   10.4446(3)
_cell_length_c                   24.5562(7)
_cell_measurement_reflns_used    8218
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.55
_cell_volume                     2051.23(10)
_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      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29460
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.6928
_exptl_absorpt_correction_T_min  0.5275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0365P)^2^+0.5006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                5031
_reflns_number_total             6146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200816f_si_001_1.cif
_cod_data_source_block           ZnCl2(DBU)2
_cod_database_code               4325558