Allosterically Regulated Supramolecular Catalysis of Acyl Transfer Reactions for Signal Amplification and Detection of Small Molecules
Martin S. Masar; Nathan C. Gianneschi; Christopher G. Oliveri; Charlotte L. Stern; SonBinh T. Nguyen; Chad A. Mirkin; Journal of the American Chemical Society 129 (2007) 10149–10158; doi:10.1021/ja0711516

data_4109778
_publ_section_title
;
 Allosterically Regulated Supramolecular Catalysis of Acyl Transfer
 Reactions for Signal Amplification and Detection of Small Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10149
_journal_page_last               10158
_journal_paper_doi               10.1021/ja0711516
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C136 H144 B0.67 F2 N4 O4 P4 Rh2 S4'
_chemical_formula_weight         2401.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 106.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.163(13)
_cell_length_b                   19.740(12)
_cell_length_c                   22.708(12)
_cell_measurement_temperature    153(2)
_cell_volume                     8237(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_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  0.1077
_diffrn_reflns_av_sigmaI/netI    0.3275
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48739
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    0.500
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             3766
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         34513
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.2303
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          1.204
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2787
_reflns_number_gt                12454
_reflns_number_total             34513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0711516si20070216_115356.cif
_cod_data_source_block           s83l11
_cod_database_code               4109778