A novel trinuclear zinc(II) cluster with a tetrahedral ZnO~4~ core
Munro, Orde Q.; Gillham, Kate; Akerman, Matthew P.; Acta Crystallographica Section C 65 (2009) m317–m320; doi:10.1107/S0108270109027735

data_2017236
_publ_section_title
;
 A novel trinuclear zinc(II) cluster with a tetrahedral ZnO~4~ core
;
_journal_coeditor_code           FN3029
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m317
_journal_page_last               m320
_journal_paper_doi               10.1107/S0108270109027735
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn3 (C11 H11 N O2)2 (C2 H3 O2)2 (C H4 O)2]'
_chemical_formula_moiety         'C28 H36 N2 O10 Zn3'
_chemical_formula_sum            'C28 H36 N2 O10 Zn3'
_chemical_formula_weight         756.70
_chemical_name_systematic
;di-\m-acetato-1:2\k^2^<i>O</i>:<i>O</i>';2:3\k^2^<i>O</i>:<i>O</i>'-
dimethanol-1\k<i>O</i>,2\k<i>O</i>-bis{\m-2-[(2<i>E</i>,3<i>Z</i>)-4-oxidopent-
3-en-2-ylideneamino]phenolato}-1:2\k^4^<i>O</i>^2^,<i>N</i>,
<i>O</i>^4^:<i>O</i>^4^;2:3\k^4^<i>O</i>^4^:<i>O</i>^2^,<i>N</i>,
<i>O</i>^4^-trizinc(II)
;
_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           SHELXL97
_cell_angle_alpha                88.768(2)
_cell_angle_beta                 79.582(2)
_cell_angle_gamma                76.594(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5348(2)
_cell_length_b                   11.6175(3)
_cell_length_c                   13.5918(4)
_cell_measurement_reflns_used    9497
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.9998
_cell_measurement_theta_min      3.7067
_cell_volume                     1591.11(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
WinGX (Farrugia, 1999) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.4190
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17802
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_T_max  0.50000
_exptl_absorpt_correction_T_min  0.37161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2008). Empirical absorption
correction using
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6772
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.9978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                4756
_reflns_number_total             6772
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3029.cif
_cod_data_source_block           II
_cod_database_code               2017236
_cod_database_fobs_code          2017236