Enhanced relative stability of heterobimetallic Fe(II), Zn(II), and Mg(II) clusters supported by a µ-phenoxo bridge
Kerber, William D.; Hartnett, D. Sean; Wang, Aiqiu; Mafrice, Carson Hawkins; Siegler, Maxime A.; Inorganica Chimica Acta 506 (2020) 119547–; doi:10.1016/j.ica.2020.119547

data_1565171
_publ_section_title
;
 Enhanced relative stability of heterobimetallic Fe(II), Zn(II), and
 Mg(II) clusters supported by a &#x00B5;-phenoxo bridge
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119547
_journal_paper_doi               10.1016/j.ica.2020.119547
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety
'2(C16 H20 F N2 O12 Zn2), H12 O6 Zn, 10(H2 O)'
_chemical_formula_sum            'C32 H72 F2 N4 O40 Zn5'
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_space_group_name_Hall           '-P 1'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       'small thick plate'
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.9821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0532
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5576
_reflns_number_total             6140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Kerber_1293_Structure2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1337.44(7)
_cod_database_code               1565171
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              14541
_shelx_hkl_checksum              44661