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_7009006
_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_sum            'C13 H18 N2 O8 Zn'
_chemical_formula_weight         395.66
_chemical_name_systematic        ?
_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   'Fourier-difference map '
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.290(4)
_cell_length_b                   8.514(2)
_cell_length_c                   19.488(4)
_cell_measurement_reflns_used    5372
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      4.79
_cell_volume                     3199.4(13)
_computing_cell_refinement       'Denzo, Scalepack (Otwinowski, Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, The Netherlands) '
_computing_data_reduction        'Denzo, Scalepack (Otwinowski, 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  0.074
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5372
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         4.79
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.7428
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       cube
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0010(3)
_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_all   0.940
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    isotropically
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1189
_refine_ls_wR_factor_obs         0.0880
_reflns_number_observed          1864
_reflns_number_total             2920
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907839h.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0522P)^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^)+(0.0522P)^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        3199.4(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7009006