Structural characterization of a highly active superoxide-dismutase mimic
Balasubramanian, Vimalkumar; Ezhevskaya, Maria; Moons, Hans; Neuburger, Markus; Cristescu, Carol; Van Doorslaer, Sabine; Palivan, Cornelia; Physical Chemistry Chemical Physics 11 (2009) 6778–6787; doi:10.1039/b905593b

data_7201172
_publ_section_title
;
 Structural characterization of a highly active superoxide-dismutase
 mimic
;
_journal_issue                   31
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              6778
_journal_page_last               6787
_journal_paper_doi               10.1039/b905593b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C20 H16 Cl2 Cu2 N10 O6, 4(C2 H6 O S)'
_chemical_formula_sum            'C28 H40 Cl2 Cu2 N10 O10 S4'
_chemical_formula_weight         1002.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-02-10
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                111.339(2)
_cell_angle_beta                 97.147(2)
_cell_angle_gamma                99.073(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2044(5)
_cell_length_b                   10.5939(6)
_cell_length_c                   12.6014(7)
_cell_measurement_reflns_used    1516
_cell_measurement_temperature    123
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     987.54(10)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6570
_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         26.597
_diffrn_reflns_theta_min         2.163
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000269
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.262 0.108 0.139
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0623
_refine_ls_wR_factor_gt          0.0377
_refine_ls_wR_factor_ref         0.0365
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2725
_reflns_number_total             3974
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.31
_oxford_diffrn_Wilson_scale      55.47
_oxford_refine_ls_r_factor_ref   0.0387
_oxford_refine_ls_scale          0.1365(2)
_oxford_reflns_number_all        3950
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            b905593b.txt
_cod_data_source_block           cul1_123k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7201172