A tetrahedron in a cube: a dodecanuclear Zn(II) benzoate cluster from the use of 2-pyridinealdoxime.
Konidaris, Konstantis F.; Katsoulakou, Eugenia; Kaplanis, Michalis; Bekiari, Vlasoula; Terzis, Aris; Raptopoulou, Catherine P.; Manessi-Zoupa, Evy; Perlepes, Spyros P.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4492–4494; doi:10.1039/b918885a

data_7024590
_publ_section_title
;
 A tetrahedron in a cube: a dodecanuclear Zn(II) benzoate cluster from the
 use of 2-pyridinealdoxime.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4492
_journal_page_last               4494
_journal_paper_doi               10.1039/b918885a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C27 H26 N4 O7 Zn'
_chemical_formula_weight         583.89
_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                81.2177(10)
_cell_angle_beta                 82.0550(10)
_cell_angle_gamma                73.1590(10)
_cell_formula_units_Z            2
_cell_length_a                   9.61760(10)
_cell_length_b                   9.76330(10)
_cell_length_c                   15.08780(10)
_cell_measurement_reflns_used    17062
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      71.68
_cell_measurement_theta_min      6.97
_cell_volume                     1333.45(2)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Rigaku, R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16821
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         6.97
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.53
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.7457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                4009
_reflns_number_total             4273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918885a.txt
_cod_data_source_block           peey1165
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024590