Dinuclear Zinc(II) Complexes with Hydrogen Bond Donors as Structural and Functional Phosphatase Models.
Bosch, Simone; Comba, Peter; Gahan, Lawrence R.; Schenk, Gerhard; Inorganic chemistry 53 (2014) 9036–9051; doi:10.1021/ic5009945

data_4340736
_publ_section_title
;
 Dinuclear Zinc(II) Complexes with Hydrogen Bond Donors as Structural and
 Functional Phosphatase Models.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9036
_journal_page_last               9051
_journal_paper_doi               10.1021/ic5009945
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C47 H62 N8 O7 Zn2, P F6, 0.5 (C3 H6 O), 0.5 (H2 O)'
_chemical_formula_sum            'C48.5 H61 F6 N8 O8 P Zn2'
_chemical_formula_weight         1159.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 100.533(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2410(10)
_cell_length_b                   21.5930(10)
_cell_length_c                   16.3693(8)
_cell_measurement_reflns_used    5757
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7716
_cell_measurement_theta_min      3.0298
_cell_measurement_wavelength     0.71073
_cell_volume                     5643.9(5)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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      -0.0364606
_diffrn_orient_matrix_UB_12      -0.0141432
_diffrn_orient_matrix_UB_13      -0.0228443
_diffrn_orient_matrix_UB_21      -0.0204704
_diffrn_orient_matrix_UB_22      0.0291572
_diffrn_orient_matrix_UB_23      -0.004091
_diffrn_orient_matrix_UB_31      0.0149616
_diffrn_orient_matrix_UB_32      0.0054556
_diffrn_orient_matrix_UB_33      -0.0374526
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25999
_diffrn_reflns_theta_full        25
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_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.96875
_exptl_absorpt_correction_type   multi-scan
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;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         9929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0879P)^2^+3.8365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.152
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                7574
_reflns_number_total             9929
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5009945_si_003.cif
_cod_data_source_block           855sb6
_cod_depositor_comments
'Adding full bibliography for 4340733--4340738.cif.'
_cod_original_formula_sum        'C48.50 H61 F6 N8 O8 P Zn2'
_cod_database_code               4340736