New Zinc Complexes bearing κ2-Heteroscorpionate Ligands: Influence of Second-Sphere Bonding Interactions on Reactivity and Properties
Stefano Milione; Carmine Capacchione; Cinzia Cuomo; Maria Strianese; Valerio Bertolasi; Alfonso Grassi; Inorganic Chemistry 48 (2009) 9510–9518; doi:10.1021/ic901091e

data_4303259
_publ_section_title
;
New Zinc Complexes bearing \k2-Heteroscorpionate Ligands: Influence of
Second-Sphere Bonding Interactions on Reactivity and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9510
_journal_page_last               9518
_journal_paper_doi               10.1021/ic901091e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C25 H36 Fe I2 N4 O'
_chemical_formula_sum            'C25 H36 Fe I2 N4 O'
_chemical_formula_weight         718.23
_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                 112.2536(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0259(2)
_cell_length_b                   19.3743(4)
_cell_length_c                   14.5478(3)
_cell_measurement_reflns_used    26090
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.82
_cell_volume                     3137.08(11)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and\w 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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26090
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SORTAV (r.H. Blessing, Acta Crystallogr., 1995, A51, 33)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0456
_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^+3.8142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                4386
_reflns_number_total             6780
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic901091e_si_001_2.cif
_cod_data_source_block           (LOH)FeI2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303259