Polyhydroxylated Sapphyrins: Multisite Non-metallic Catalysts for Activated Phosphodiester Hydrolysis
Vladimír Král; Kamil Lang; Jarmila Králová; Michal Dvořák; Pavel Martásek; Aileen O. Chin; Andrei Andrievsky; Vincent Lynch; Jonathan L. Sessler; Journal of the American Chemical Society 128 (2006) 432–437; doi:10.1021/ja0518474

data_4110354
_publ_contact_author_address
;Department of Chemistry and Biochemistry
University of Texas at Austin
Austin, TX 78712 USA
;
_publ_contact_author_email       sessler@mail.utexas.edu
_publ_contact_author_name        'Professor Jonathan L. Sessler'
_publ_section_title
;
 Polyhydroxylated Sapphyrins: Multisite Non-metallic Catalysts for
 Activated Phosphodiester Hydrolysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              432
_journal_page_last               437
_journal_paper_doi               10.1021/ja0518474
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C66 H71 N9 O18 P2'
_chemical_formula_weight         1340.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.30(5)
_cell_angle_beta                 80.73(5)
_cell_angle_gamma                79.20(4)
_cell_formula_units_Z            2
_cell_length_a                   10.116(5)
_cell_length_b                   11.457(5)
_cell_length_c                   27.94(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    188
_cell_measurement_theta_max      9.7
_cell_measurement_theta_min      4.2
_cell_volume                     3135(3)
_computing_cell_refinement       'XScans v 2.10b, Siemens Analytical'
_computing_data_collection       'XScans v 2.10b, Siemens Analytical'
_computing_data_reduction        'XScans v 2.10b, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution    'XS SHELXTL/PC, Siemens Analytical'
_diffrn_ambient_temperature      188
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11248
_diffrn_reflns_theta_max         22.5
_diffrn_source                   'normal focus sealed tube'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       plates
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.56
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.77
_refine_ls_goodness_of_fit_ref   1.54
_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref         0.220
_reflns_number_gt                3802
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_reflns_threshold_expression     I>2sigma(I)
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_cod_data_source_block           publication
_cod_database_code               4110354