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_4340734
_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         'C45 H55 N8 O6 Zn2, P F6'
_chemical_formula_sum            'C45 H55 F6 N8 O6 P Zn2'
_chemical_formula_weight         1079.68
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_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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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,
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        (compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      0.0043411
_diffrn_orient_matrix_UB_13      0.0711531
_diffrn_orient_matrix_UB_21      0.0085655
_diffrn_orient_matrix_UB_22      -0.1132758
_diffrn_orient_matrix_UB_23      0.0013549
_diffrn_orient_matrix_UB_31      0.0833843
_diffrn_orient_matrix_UB_32      0.0094303
_diffrn_orient_matrix_UB_33      -0.015941
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_number            53093
_diffrn_reflns_theta_full        62.39
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_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  1
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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    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.386
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         7633
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+3.4436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                5846
_reflns_number_total             7633
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5009945_si_003.cif
_cod_data_source_block           839sb1
_cod_depositor_comments
'Adding full bibliography for 4340733--4340738.cif.'
_cod_database_code               4340734