Tri- and Tetranuclear Copper(II) Complexes Consisting of Mononuclear Cu(II) Chiral Building Blocks with a Sugar-Derived Schiff's Base Ligand
Ajay K. Sah; Tomoaki Tanase; Masahiro Mikuriya; Inorganic Chemistry 45 (2006) 2083–2092; doi:10.1021/ic051862+

data_4327272
_publ_contact_author_email       tanase`cc.nara-wu.ac.jp
_publ_contact_author_fax         '+81 742-20-3399'
_publ_contact_author_name        'Tomoaki Tanase'
_publ_contact_author_phone       '+81 742-20-3399'
_publ_section_title
;
 Tri- and Tetranuclear Copper(II) Complexes Consisting of Mononuclear
 Cu(II) Chiral Building Blocks with a Sugar-Derived Schiff's Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2083
_journal_page_last               2092
_journal_paper_doi               10.1021/ic051862+
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C54 H84 Cu3 N2 O14 '
_chemical_formula_sum            'C54 H84 Cu3 N2 O14'
_chemical_formula_weight         1175.90
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                110.769(4)
_cell_angle_beta                 98.5016(17)
_cell_angle_gamma                109.585(7)
_cell_formula_units_Z            2
_cell_length_a                   12.782(8)
_cell_length_b                   14.869(9)
_cell_length_c                   17.617(10)
_cell_measurement_reflns_used    3006
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2811(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.544
_diffrn_measured_fraction_theta_max 0.515
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14296
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       prism
_exptl_crystal_F_000             1242.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       -589(41)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_number_parameters     781
_refine_ls_number_reflns         5959
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.0563
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                5944
_reflns_number_total             6713
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0518622Bsi20051027_041727_6.cif
_cod_data_source_block           '_[Cu3(L1)2(n-OctOH)2]_(complex6)'
_cod_original_formula_sum        'C54 H84 Cu3 N2 O14 '
_cod_database_code               4327272