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_4320583
_publ_contact_author
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    Prof. Vieri Fusi
    Institute of Chemical Sciences
    Univeristy of Urbino
    P.zza Rinascimento 6
    I-61029 Urbino ITALY
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_publ_contact_author_email       vieri@chim.uniurb.it
_publ_section_title
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 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
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_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,C4 H9 O 1-,(Cl O4 1-)2'
_chemical_formula_sum            'C20 H40 Cl2 N6 O10 Zn2'
_chemical_formula_weight         726.22
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2bc 2a'
_symmetry_space_group_name_H-M   'P 21 n b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.483(5)
_cell_length_b                   14.166(5)
_cell_length_c                   18.279(5)
_cell_measurement_temperature    200
_cell_volume                     2973.4(19)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_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      200
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Siemens/SMART CCD'
_diffrn_radiation_monochromator  'Gobel mirrors'
_diffrn_radiation_source         'Siemens Cu rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7961
_diffrn_reflns_theta_full        56.37
_diffrn_reflns_theta_max         56.37
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    4.165
_exptl_absorpt_correction_type   'SADABS, SHELDRICK'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(4)
_refine_ls_extinction_coef       0.00008(11)
_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   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.119
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1379P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                2593
_reflns_number_total             2957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0105415_1.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4320583