Hexanuclear copper(II) cage with {Cu3O···H···OCu3} core supported by a dicompartmental oxime ligand with m-xylyl spacer: synthesis, molecular structure and magnetic studies.
Karmakar, Sibasree; Das, Oindrila; Ghosh, Subhamoy; Zangrando, Ennio; Johann, Mara; Rentschler, Eva; Weyhermüller, Thomas; Khanra, Sumit; Paine, Tapan Kanti; Dalton transactions (Cambridge, England : 2003) 39 (2010) 10920–10927; doi:10.1039/c0dt00951b

data_7026931
_publ_section_title
;
 Hexanuclear copper(II) cage with
 {Cu3O&#x00B7;&#x00B7;&#x00B7;H&#x00B7;&#x00B7;&#x00B7;OCu3} core
 supported by a dicompartmental oxime ligand with m-xylyl spacer:
 synthesis, molecular structure and magnetic studies.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10920
_journal_page_last               10927
_journal_paper_doi               10.1039/c0dt00951b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C48 H73 Cu6 N12 O14 3+, 3(Cl O4 1-) (H2 O)'
_chemical_formula_sum            'C48 H75 Cl3 Cu6 N12 O27'
_chemical_formula_weight         1739.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.960(4)
_cell_length_b                   23.960(4)
_cell_length_c                   23.960(4)
_cell_measurement_temperature    293(2)
_cell_volume                     13755(4)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            123688
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  0.6034
_exptl_absorpt_correction_T_min  0.5663
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             7104
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0584
_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^)+(0.1378P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                3786
_reflns_number_total             5067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00951b.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P a-3'
_cod_database_code               7026931