Synthetic Creatinine Receptor: Imprinting of a Lewis Acidic Zinc(II)cyclen Binding Site to Shape Its Molecular Recognition Selectivity
Michael Subat; Andrew S. Borovik; Burkhard König; Journal of the American Chemical Society 126 (2004) 3185–3190; doi:10.1021/ja038980l

data_4112311
_publ_section_title
;
 Synthetic Creatinine Receptor: Imprinting of a Lewis Acidic
 Zinc(II)cyclen Binding Site to Shape Its Molecular Recognition
 Selectivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3185
_journal_page_last               3190
_journal_paper_doi               10.1021/ja038980l
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C12 H27 N7 O Zn, Cl O4, Cl O4, H2 O'
_chemical_formula_sum            'C12 H29 Cl2 N7 O10 Zn'
_chemical_formula_weight         574.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4683(7)
_cell_length_b                   29.6664(15)
_cell_length_c                   12.4080(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     4589.6(4)
_computing_cell_refinement       'STOE (1998)'
_computing_data_collection       'STOE (1998)'
_computing_data_reduction        'STOE (1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1993)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'STOE-IPDS diffractometer'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35813
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'numerical from crystal shape (X-SHAPE, X-RED. STOE, 1996)'
_exptl_crystal_colour            'translucent, clear          '
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'platelike          '
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+3.3327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                3409
_reflns_number_total             4147
_reflns_threshold_expression     I>2\\s(I)
_cod_data_source_file            ja038980lsi20031010_090005.cif
_cod_data_source_block           00182a
_cod_database_code               4112311