Mono- and Dinuclear Zinc Complexes Derived from Unsymmetric Binucleating Ligands: Synthesis, Characterization, and Formation of Tetranuclear Arrays
Andrea Erxleben; Inorganic Chemistry 40 (2001) 208–213; doi:10.1021/ic000600z

data_4319163
_publ_author_name                'Andrea Erxleben'
_publ_contact_author_address
; Universitaet Dortmund
  Fachbereich Chemie, ACIII
  Otto-Hahn-Str. 6
  D-44221 Dortmund
  Germany
;
_publ_contact_author_email       AERX@platon.chemie.uni-dortmund.de
_publ_contact_author_fax         +49(0)231-7553797
_publ_contact_author_name        'Dr. Andrea Erxleben'
_publ_contact_author_phone       +49(0)231-7553845
_publ_section_title
;
 Mono- and Dinuclear Zinc Complexes Derived from Unsymmetric Binucleating
 Ligands: Synthesis, Characterization, and Formation of Tetranuclear
 Arrays
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              208
_journal_page_last               213
_journal_paper_doi               10.1021/ic000600z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_structural     '[Zn4(C12H14N2O3)4]*6.5H2O'
_chemical_formula_sum            'C48 H69 N8 O18.5 Zn4'
_chemical_formula_weight         1315.59
_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   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.14(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.954(2)
_cell_length_b                   11.656(3)
_cell_length_c                   22.943(2)
_cell_measurement_reflns_used    8826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      4.67
_cell_volume                     12004(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
'Siemens SHELXTL Ver. 5.01, (Sheldrick, 1993)'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1668
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8826
_diffrn_reflns_theta_max         24.34
_diffrn_reflns_theta_min         4.67
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.6831
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       cube
_exptl_crystal_F_000             5448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.961
_refine_ls_goodness_of_fit_obs   1.319
_refine_ls_hydrogen_treatment    'fixed isotropic U-value'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         8822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_restrained_S_obs      1.319
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_obs          0.0826
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2524
_refine_ls_wR_factor_obs         0.2188
_reflns_number_observed          3994
_reflns_number_total             8826
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000600z_5.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1319P)^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^)+(0.1319P)^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 

The following automatic conversions were performed:
data name '_publ_contact_author_mail' replaced with
'_publ_contact_author_email' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        12003.7(33)
_cod_original_formula_sum        'C48 H69 N8 O18.50 Zn4'
_cod_database_code               4319163