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_4319162
_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     '[Zn(C14H11N2O3)(H2O)(NO3)]'
_chemical_formula_sum            'C14 H13 N3 O7 Zn'
_chemical_formula_weight         400.64
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 97.220(10)
_cell_angle_gamma                106.690(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1250(10)
_cell_length_b                   8.4980(10)
_cell_length_c                   12.0510(10)
_cell_measurement_reflns_used    2914
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.99
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_cell_volume                     781.49(16)
_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
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_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.7936
_exptl_absorpt_correction_T_min  0.7381
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       cube
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_exptl_crystal_size_mid          0.2
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_refine_diff_density_min         -0.552
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    isotropically
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_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_obs          0.0337
_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^)+(0.0626P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0930
_refine_ls_wR_factor_obs         0.0850
_reflns_number_observed          2440
_reflns_number_total             2914
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000600z_4.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0626P)^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^)+(0.0626P)^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        781.49(15)
_cod_database_code               4319162