Diethyl(μ~3~-2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^4^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^:<i>O</i>^3^)tris(μ~2~-2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^3^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^)trizinc toluene disolvate
Petrus, Rafał; Petrus, Joanna; Paszek, Karolina; Sobota, Piotr; Acta Crystallographica Section E 69 (2013) m281–m282; doi:10.1107/S1600536813010064

data_2237749
_publ_section_title
;
 Diethyl(\m~3~-2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-\k^4^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^:<i>O</i>^3^)tris(\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^)trizinc
 toluene disolvate
;
_journal_coeditor_code           AA2088
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m281
_journal_page_last               m282
_journal_paper_doi               10.1107/S1600536813010064
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn3 (C2 H5)2 (C6 H5 O3)4], 2C7 H8'
_chemical_formula_moiety         'C28 H30 O12 Zn3, 2(C7 H8)'
_chemical_formula_sum            'C42 H46 O12 Zn3'
_chemical_formula_weight         938.96
_chemical_name_common            '[Zn~3~(Et)~2~(MalO)~4~]^.^2(C~7~H~8~)'
_chemical_name_systematic
'Diethyl(\m~3~-2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-\k^4^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^:<i>O</i>^3^)tris(\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^)trizinc toluene disolvate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.20(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.125(3)
_cell_length_b                   11.949(4)
_cell_length_c                   34.653(6)
_cell_measurement_reflns_used    21726
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.8422
_cell_measurement_theta_min      2.8785
_cell_volume                     4192(2)
_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    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'KUMA KM4 CCD \k-geometry diffractometer'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            45983
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.4288
_exptl_crystal_size_mid          0.3724
_exptl_crystal_size_min          0.0871
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         9131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0340P)^2^+0.8469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                7444
_reflns_number_total             9131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            aa2088.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237749
_cod_database_fobs_code          2237749