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_2018644
_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 (C6 H5 O3)4 (C8 H9 O2)4], 2C7 H8'
_chemical_formula_moiety         'C56 H56 O20 Zn4, 2(C7 H8)'
_chemical_formula_sum            'C70 H72 O20 Zn4'
_chemical_formula_weight         1494.78
_chemical_name_systematic
;
bis(\m~3~-2-ethoxyphenolato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^:
<i>O</i>^1^)bis(\m~2~-2-ethoxyphenolato-\k^3^<i>O</i>^1^,<i>O</i>^2^:
<i>O</i>^1^)bis(\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^)bis(2-methyl-4-oxo-4<i>H</i>-
pyran-3-olato-\k^2^<i>O</i>^3^,<i>O</i>^4^)tetrazinc(II) toluene disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.97(3)
_cell_angle_beta                 110.48(3)
_cell_angle_gamma                97.61(3)
_cell_formula_units_Z            1
_cell_length_a                   10.715(3)
_cell_length_b                   12.578(3)
_cell_length_c                   12.794(4)
_cell_measurement_reflns_used    6166
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9922
_cell_measurement_theta_min      2.8250
_cell_volume                     1592.1(9)
_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 0.975
_diffrn_measured_fraction_theta_max 0.968
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12797
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.2615
_exptl_crystal_size_mid          0.1819
_exptl_crystal_size_min          0.0989
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.523
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6742
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0878P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                4717
_reflns_number_total             6742
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lg3088.cif
_cod_data_source_block           II
_cod_database_code               2018644
_cod_database_fobs_code          2018644