Copper(II) and Copper(I) Complexes with an Open-Chain N4 Schiff Base Ligand Modeling CuZn Superoxide Dismutase: Structural and Spectroscopic Characterization and Kinetics of Electron Transfer
Jürgen Lange; Horst Elias; Helmut Paulus; Jörg Müller; Ulrich Weser; Inorganic Chemistry 39 (2000) 3342–3349; doi:10.1021/ic000097q

data_4321138
_publ_contact_author
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Horst Elias
Institut f\"ur Anorganische Chemie
Technische Universit\"at Darmstadt 
Petersenstr. 18
D-64287 Darmstadt
Germany
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_publ_contact_author_email       Elias@tu-darmstadt.de
_publ_contact_author_fax         49(6151)166040
_publ_contact_author_phone       49(6151)162425
_publ_section_title
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 Copper(II) and Copper(I) Complexes with an Open-Chain N4 Schiff Base
 Ligand Modeling CuZn Superoxide Dismutase: Structural and Spectroscopic
 Characterization and Kinetics of Electron Transfer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3342
_journal_page_last               3349
_journal_paper_doi               10.1021/ic000097q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C35 H43 Cl2 Cu2 N9 O9'
_chemical_formula_weight         931.76
_chemical_name_systematic
; 
 ? 
;
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_cell_length_c                   15.668(3)
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_cell_measurement_theta_min      20.50
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_computing_cell_refinement
;
Stoe STADI-4 diffractometer control software (Stoe & Cie, 1987)
;
_computing_data_collection
;
Stoe STADI-4 diffractometer control software (Stoe & Cie, 1987)
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measurement_device       'Stoe STADI-4'
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+1.6504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1477
_refine_ls_wR_factor_obs         0.1319
_reflns_number_observed          6345
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000097q_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+1.6504P] 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^)+(0.0732P)^2^+1.6504P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2108.9(7)
_cod_database_code               4321138