Chiral transition metal clusters from two enantiomeric schiff base ligands. Synthesis, structures, CD spectra and magnetic properties.
Fan, Lin-Lin; Guo, Fu-Sheng; Yun, Lei; Lin, Zhuo-Jia; Herchel, Radovan; Leng, Ji-Dong; Ou, Yong-Cong; Tong, Ming-Liang; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1771–1780; doi:10.1039/b917091j

data_7024451
_publ_section_title
;
 Chiral transition metal clusters from two enantiomeric schiff base
 ligands. Synthesis, structures, CD spectra and magnetic properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1771
_journal_page_last               1780
_journal_paper_doi               10.1039/b917091j
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration R
_chemical_formula_sum            'C67 H76 Cu6 N20 O19'
_chemical_formula_weight         1846.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   16.532(12)
_cell_length_b                   20.872(15)
_cell_length_c                   22.005(16)
_cell_measurement_reflns_used    10950
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.415
_cell_measurement_theta_min      2.160
_cell_volume                     7593(10)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1475
_diffrn_reflns_av_sigmaI/netI    0.1826
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35350
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  0.7570
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.942
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         16525
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0794
_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^)+(0.1017P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2148
_reflns_number_gt                10225
_reflns_number_total             16525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917091j.txt
_cod_data_source_block           2R
_cod_original_cell_volume        7593(9)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7024451