Addition of Small Molecules by Zn(II) and Cu(II) Dinuclear Complexes Obtained by an Amino-Phenolic Ligand. Crystal Structures of the Dinuclear Zinc Complex Assembling Butanolate and Azide Anions
Paolo Dapporto; Mauro Formica; Vieri Fusi; Luca Giorgi; Mauro Micheloni; Paola Paoli; Roberto Pontellini; Patrizia Rossi; Inorganic Chemistry 40 (2001) 6186–6192; doi:10.1021/ic0105415

data_4320584
_publ_section_title
;
 Addition of Small Molecules by Zn(II) and Cu(II) Dinuclear Complexes
 Obtained by an Amino-Phenolic Ligand. Crystal Structures of the Dinuclear
 Zinc Complex Assembling Butanolate and Azide Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6186
_journal_page_last               6192
_journal_paper_doi               10.1021/ic0105415
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
;
   'C16 H31 N6 O 1-,(Zn 2+)2,N3 1-,(Cl O4 1-)2' ?
;
_chemical_formula_sum            'C16 H31 Cl2 N9 O9 Zn2'
_chemical_formula_weight         695.14
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.35(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.460(3)
_cell_length_b                   12.814(3)
_cell_length_c                   14.875(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.
_cell_measurement_theta_min      15.
_cell_volume                     2657.9(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XPREP
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'PARST97 (Nardelli,1983)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (ALTOMARE, 1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Siemens FOUR CIRCLE P4'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Siemens Cu rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2137
_diffrn_reflns_theta_full        64.17
_diffrn_reflns_theta_max         64.17
_diffrn_reflns_theta_min         4.69
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00022(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.629
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.629
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0575
_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^)+(0.1789P)^2^+39.1744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                1762
_reflns_number_total             2137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0105415_2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4320584