The role of Zn-OR and Zn-OH nucleophiles and the influence of para-substituents in the reactions of binuclear phosphatase mimetics.
Daumann, Lena J.; Dalle, Kristian E.; Schenk, Gerhard; McGeary, Ross P.; Bernhardt, Paul V.; Ollis, David L.; Gahan, Lawrence R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1695–1708; doi:10.1039/c1dt11187f

data_7017572
_publ_section_title
;
 The role of Zn-OR and Zn-OH nucleophiles and the influence of
 para-substituents in the reactions of binuclear phosphatase mimetics.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1695
_journal_page_last               1708
_journal_paper_doi               10.1039/c1dt11187f
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H68 Br2 F2 N8 O14 P2 Zn4, 2 (F6 P)'
_chemical_formula_sum            'C52 H68 Br2 F14 N8 O14 P4 Zn4'
_chemical_formula_weight         1840.32
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-06-15T16:51:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.791(3)
_cell_angle_beta                 109.511(4)
_cell_angle_gamma                112.586(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3002(6)
_cell_length_b                   15.8922(6)
_cell_length_c                   19.6397(7)
_cell_measurement_reflns_used    11972
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.3232
_cell_measurement_theta_min      3.1025
_cell_measurement_wavelength     1.5418
_cell_volume                     3504.1(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1063059
_diffrn_orient_matrix_UB_12      0.0005593
_diffrn_orient_matrix_UB_13      0.0149982
_diffrn_orient_matrix_UB_21      -0.0859345
_diffrn_orient_matrix_UB_22      -0.0729452
_diffrn_orient_matrix_UB_23      -0.0745124
_diffrn_orient_matrix_UB_31      -0.003538
_diffrn_orient_matrix_UB_32      -0.0799734
_diffrn_orient_matrix_UB_33      0.0398066
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36029
_diffrn_reflns_theta_full        62.41
_diffrn_reflns_theta_max         62.41
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    4.658
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.2692
_exptl_crystal_size_mid          0.1191
_exptl_crystal_size_min          0.0824
_refine_diff_density_max         1.886
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         11083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+2.4267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                7837
_reflns_number_total             11083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11187f.txt
_cod_data_source_block           551ld13
_cod_original_cell_volume        3504.1(2)
_cod_database_code               7017572