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_4321137
_publ_contact_author
;
Horst Elias
Institut f\"ur Anorganische Chemie
Technische Universit\"at Darmstadt 
Petersenstr. 18
D-64287 Darmstadt
Germany
;
_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
;
 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            'C16 H18 Cl2 Cu N4 O8'
_chemical_formula_weight         528.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.409(5)
_cell_length_b                   7.511(3)
_cell_length_c                   20.163(7)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      19.2
_cell_volume                     2055.5(13)
_computing_cell_refinement
;
Stoe STADI-4 diffractometer control software (Stoe & Cie, 1987)
;
_computing_data_collection
;
Stoe STADI-4 diffractometer control software (Stoe & Cie, 1987)
;
_computing_data_reduction        'Stoe-XRED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'ORTEP-III (Johnson, Burnett, 1991)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       Omega-theta-scans
_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  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5355
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       'flat prism'
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.040
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_obs          0.0572
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+4.4691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1802
_refine_ls_wR_factor_obs         0.1567
_reflns_number_observed          3004
_reflns_number_total             3601
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000097q_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+4.4691P] 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^)+(0.0882P)^2^+4.4691P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4321137