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_7101161
_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         'C40 H56 Cu3 N2 O14 '
_chemical_formula_sum            'C40 H56 Cu3 N2 O14'
_chemical_formula_weight         979.53
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4406(2)
_cell_length_b                   14.9072(5)
_cell_length_c                   42.412(1)
_cell_measurement_reflns_used    7675
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4072.0(2)
_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 0.7605
_diffrn_measured_fraction_theta_max 0.6845
_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  0.052
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            22509
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.25
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2036.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.32
_refine_diff_density_min         -1.75
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  13743 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.04(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.409
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     593
_refine_ls_number_reflns         13250
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0090
_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         0.0500
_reflns_number_gt                13172
_reflns_number_total             17330
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b413923b.txt
_cod_original_formula_sum        'C40 H56 Cu3 N2 O14 '
_cod_database_code               7101161