Two tetranuclear zinc clusters, [Zn~4~(μ~3~-OEt)~2~(μ~2~-MalO)~4~Et~2~] and [Zn~4~(μ~3~-GueO)~2~(μ~2~-GueO)~2~(μ~2~-MalO)~2~(MalO)~2~]·2C~7~H~8~, containing defective dicubane core geometries (MalOH is maltol and GueOH is guethol)
Petrus, Rafał; Sobota, Piotr; Acta Crystallographica Section C 68 (2012) m275–m280; doi:10.1107/S0108270112036773

data_2018643
_publ_section_title
;
 Two tetranuclear zinc clusters, [Zn~4~(\m~3~-OEt)~2~(\m~2~-MalO)~4~Et~2~]
 and
 [Zn~4~(\m~3~-GueO)~2~(\m~2~-GueO)~2~(\m~2~-MalO)~2~(MalO)~2~]&#x00B7;2C~7~H~8~,
 containing defective dicubane core geometries (MalOH is maltol and GueOH
 is guethol)
;
_journal_coeditor_code           LG3088
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m275
_journal_page_last               m280
_journal_paper_doi               10.1107/S0108270112036773
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn4 (C2 H5)2 (C2 H5 O)2 (C6 H5 O3)4]'
_chemical_formula_moiety         'C32 H40 O14 Zn4'
_chemical_formula_sum            'C32 H40 O14 Zn4'
_chemical_formula_weight         910.20
_chemical_name_systematic
;
di-\m~3~-ethanolato-diethyltetrakis(\m~2~-2-methyl-4-oxo-4<i>H</i>-pyran-3-
olato-\k^3^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^)tetrazinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.851(2)
_cell_length_b                   18.828(2)
_cell_length_c                   10.721(3)
_cell_measurement_reflns_used    6719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9968
_cell_measurement_theta_min      3.0099
_cell_volume                     1798.3(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Kuma KM-4 CCD \k-geometry'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11678
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.701
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.3697
_exptl_crystal_size_mid          0.2173
_exptl_crystal_size_min          0.1619
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2953
_reflns_number_total             3778
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lg3088.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018643
_cod_database_fobs_code          2018643