Trinuclear coordinatively labile Cu(II) complex of 4,6-O-ethylidene-beta-D-glucopyranosylamine derived Schiff base ligand and its reactivity towards primary alcohols and amines
Tomoaki Tanase; Merii Kato; Ajay Sah; Chemical Communications  (2005) –; doi:10.1039/b413923b

data_7101162
_publ_section_title
;
Trinuclear coordinatively labile Cu(II) complex of
4,6-O-ethylidene-beta-D-glucopyranosylamine derived Schiff base ligand
and its reactivity towards primary alcohols and amines
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b413923b
_journal_year                    2005
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C56 H88 Cu3 N2 O18 '
_chemical_formula_sum            'C56 H88 Cu3 N2 O18'
_chemical_formula_weight         1267.95
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 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                72.113(8)
_cell_angle_beta                 78.973(9)
_cell_angle_gamma                65.529(6)
_cell_formula_units_Z            1
_cell_length_a                   8.14870(10)
_cell_length_b                   12.23590(10)
_cell_length_c                   16.9972(3)
_cell_measurement_reflns_used    3631
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1463.92(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.7894
_diffrn_measured_fraction_theta_max 0.7118
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7377
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.09
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             669.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.81
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1454 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     509
_refine_ls_number_reflns         5309
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0230
_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         0.0560
_reflns_number_gt                5296
_reflns_number_total             6056
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b413923b.txt
_cod_original_formula_sum        'C56 H88 Cu3 N2 O18 '
_cod_database_code               7101162