Di- and poly-nuclear zinc(II) Schiff base complexes: synthesis, structural studies and reaction with an α-amino acid ester
Erxleben, Andrea; Hermann, Jolante; Journal of the Chemical Society, Dalton Transactions  (2000) 569–; doi:10.1039/a907839h

data_7009004
_publ_section_title
;
 Di- and poly-nuclear zinc(II) Schiff base complexes: synthesis,
 structural studies and reaction with an \a-amino acid ester
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              569
_journal_paper_doi               10.1039/a907839h
_journal_year                    2000
_chemical_formula_structural     '[Zn2(C17H27N4O)(CH3CO2)2]ClO4'
_chemical_formula_sum            'C21 H33 Cl N4 O9 Zn2'
_chemical_formula_weight         651.70
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                99.370(10)
_cell_angle_beta                 94.00(3)
_cell_angle_gamma                104.04(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7170(10)
_cell_length_b                   11.2850(10)
_cell_length_c                   15.0570(10)
_cell_measurement_reflns_used    4573
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      4.56
_cell_volume                     1408.5(3)
_computing_cell_refinement
'Denzo, Scalepack (Z. Otwinowski, W. Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, The Netherlands)'
_computing_data_reduction
'Denzo, Scalepack (Z. Otwinowski, W. Minor,1997)'
_computing_molecular_graphics    'Siemens SHELXTL PLUS'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius KappaCCD '
_diffrn_measurement_method       'profile fitted  '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4573
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.56
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       cube
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_hydrogen_treatment    'U(iso) = 1.2 x U(C(bonded)) '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.176
_refine_ls_restrained_S_obs      1.160
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         -0.154
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1581
_refine_ls_wR_factor_obs         0.1276
_reflns_number_observed          3164
_reflns_number_total             4573
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907839h.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1408.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009004