Antibody-Metalloporphyrin Catalytic Assembly Mimics Natural Oxidation Enzymes
Shai Nimri; Ehud Keinan; Journal of the American Chemical Society 121 (1999) 8978–8982; doi:10.1021/ja990314q

data_4116549
_publ_section_title
;
 Antibody-Metalloporphyrin Catalytic Assembly Mimics Natural Oxidation
 Enzymes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8978
_journal_page_last               8982
_journal_paper_doi               10.1021/ja990314q
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C68 H50 N4 O2 Sn'
_chemical_formula_weight         1073.81
_chemical_name_systematic
; 
tetra(p-tolyl)porphyrin-Sn-(\a-naphthoxy)2  
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   37.73(2)
_cell_length_b                   37.73(2)
_cell_length_c                   10.323(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.6
_cell_measurement_theta_min      3.2
_cell_volume                     12727(11)
_computing_cell_refinement       Philips,1973
_computing_data_collection       Philips,1973
_computing_data_reduction
;
PROCN(Hornstra & Stubbe, 1973;Goldberg,
1990). 
;
_computing_molecular_graphics
;  
 Molecular Structure Corporation (1994). 
 ORTEP. TEXRAY Structure Analysis Package. 
 MSC, 3200 Research Forest Drive, The 
 Woodlands,TX 77381, USA.  
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Philips 1100/20 four circle diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.1994
_diffrn_reflns_av_sigmaI/netI    0.2856
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6583
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        5.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       plate
_exptl_crystal_F_000             4968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.2851
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.225
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+161.2376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.2501
_reflns_number_gt                1373
_reflns_number_total             4059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja990314q.cif
_cod_data_source_block           pornaph
_cod_original_cell_volume        12729(11)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4116549