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_4327271
_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         'C46 H68 Cu3 N2 O14 '
_chemical_formula_sum            'C46 H68 Cu3 N2 O14'
_chemical_formula_weight         1063.69
_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                107.902(4)
_cell_angle_beta                 101.114(5)
_cell_angle_gamma                93.751(4)
_cell_formula_units_Z            1
_cell_length_a                   8.3126(11)
_cell_length_b                   11.7540(16)
_cell_length_c                   13.3421(19)
_cell_measurement_reflns_used    2247
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1206.3(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    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.723
_diffrn_measured_fraction_theta_max 0.663
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5607
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.92
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       prism
_exptl_crystal_F_000             557.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.95
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1142 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_coef       -0(10)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4155
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.0131
_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         0.0657
_reflns_number_gt                4141
_reflns_number_total             4571
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0518622Bsi20051027_041727_5.cif
_cod_data_source_block           '_[Cu3(L1)2(nBuOH)2]_(complex5)'
_cod_original_formula_sum        'C46 H68 Cu3 N2 O14 '
_cod_database_code               4327271