Allosteric Regulation of Phosphate Diester Transesterification Based upon a Dinuclear Zinc Catalyst Assembled via the Weak-Link Approach
Hyo Jae Yoon; Jungseok Heo; Chad A. Mirkin; Journal of the American Chemical Society 129 (2007) 14182–14183; doi:10.1021/ja077467v

data_4110200
_publ_section_title
;
 Allosteric Regulation of Phosphate Diester Transesterification Based upon
 a Dinuclear Zinc Catalyst Assembled via the Weak-Link Approach
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14182
_journal_page_last               14183
_journal_paper_doi               10.1021/ja077467v
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum
'C73 H58.67 B1.33 Cl7.33 F5.33 N4 O4 P2.67 Rh1.33 S2.67 Zn1.33'
_chemical_formula_weight         1824.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.606(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   29.635(4)
_cell_length_b                   20.970(3)
_cell_length_c                   19.375(3)
_cell_measurement_temperature    153(2)
_cell_volume                     11983(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.4013
_diffrn_reflns_av_sigmaI/netI    0.6610
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            110058
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.101
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             5512
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.263
_refine_ls_extinction_coef       0.0076(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1321
_refine_ls_number_reflns         29005
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.4146
_refine_ls_R_factor_gt           0.1367
_refine_ls_shift/su_max          0.124
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3066
_refine_ls_wR_factor_ref         0.4143
_reflns_number_gt                6236
_reflns_number_total             29005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077467vsi20070927_053351.cif
_cod_data_source_block           hj1
_cod_database_code               4110200