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_7017568
_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         'C31 H41 N4 O7 Zn2, P F6'
_chemical_formula_sum            'C31 H41 F6 N4 O7 P Zn2'
_chemical_formula_weight         857.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_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             2011-06-17T13:07:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.967(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7745(5)
_cell_length_b                   14.8184(8)
_cell_length_c                   23.1270(10)
_cell_measurement_reflns_used    3977
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1267
_cell_measurement_theta_min      2.9302
_cell_measurement_wavelength     0.71073
_cell_volume                     3598.3(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_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      293(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0160769011
_diffrn_orient_matrix_UB_12      -0.0125257037
_diffrn_orient_matrix_UB_13      0.0303569723
_diffrn_orient_matrix_UB_21      0.0027876908
_diffrn_orient_matrix_UB_22      0.0463009461
_diffrn_orient_matrix_UB_23      0.0082506942
_diffrn_orient_matrix_UB_31      -0.0655696458
_diffrn_orient_matrix_UB_32      -0.001103936
_diffrn_orient_matrix_UB_33      0.0005099801
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.117
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15336
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.89316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.79
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.8
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                3255
_reflns_number_total             6333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11187f.txt
_cod_data_source_block           334kd1
_cod_database_code               7017568