Synthesis, Structure, and Activity of Supramolecular Mimics for the Active Site and Arg141 Residue of Copper, Zinc-Superoxide Dismutase
Ying-Hua Zhou; Heng Fu; Wei-Xi Zhao; Wei-Lin Chen; Cheng-Yong Su; Hongzhe Sun; Liang-Nian Ji; Zong-Wan Mao; Inorganic Chemistry 46 (2007) 734–739; doi:10.1021/ic061541d

data_4307055
_publ_section_title
;
Synthesis, Structure, and Activity of Supramolecular Mimics for the Active
Site and Arg141 Residue of Copper, Zinc-Superoxide Dismutase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              734
_journal_page_last               739
_journal_paper_doi               10.1021/ic061541d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
(C42H70O35).[CU(C15H27N3)(H2O)2].(ClO4)2.CH3OH.(H2O)10.5
_chemical_formula_sum            'C58 H126 Cl2 Cu N3 O56.5'
_chemical_formula_weight         1904.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4167(15)
_cell_length_b                   23.8824(19)
_cell_length_c                   37.771(3)
_cell_measurement_temperature    173(2)
_cell_volume                     17515(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            42831
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8080
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         15521
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1354P)^2^+42.2768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                14180
_reflns_number_total             15521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061541dsi20060815_124937.cif
_cod_data_source_block           complex9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_formula_sum        'C58 H126 Cl2 Cu N3 O56.50'
_cod_database_code               4307055