Rapid phosphate ester hydrolysis catalyzed by bimetallic tetrabenzimidazole complexes.
Klinkel, K.; L.A.Kiemele; D.L.Gin; J.R.Hagadorn; Chemical Communications  (2006) –; doi:10.1039/b602769e

data_7101260
_publ_section_title
;
Rapid phosphate ester hydrolysis catalyzed by
bimetallic tetrabenzimidazole complexes.
;
_journal_issue                   27
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b602769e
_journal_year                    2006
_chemical_formula_sum            'C39 H50 Cl4 N10 O5 Zn2'
_chemical_formula_weight         1011.43
_chemical_name_common            (1L)Zn2Cl4(ethanol)2(water)2
_chemical_name_systematic
;
?
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.1400(10)
_cell_angle_beta                 111.0150(10)
_cell_angle_gamma                93.4780(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3747(4)
_cell_length_b                   13.7692(5)
_cell_length_c                   14.0177(5)
_cell_measurement_reflns_used    5064
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      28.225
_cell_measurement_theta_min      2.211
_cell_volume                     2217.98(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      152(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.1416
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17620
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.7249
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption correction applied
using SADABS (Blessing, R. H. Acta Crystallogr., Sect. A 1995, 51,
33-38)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1.4953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2252
_reflns_number_gt                6918
_reflns_number_total             10150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602769e.txt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101260