Role of the orientation of ‒OH groups in the sensitivity and selectivity of the interaction of M2+ with ribosyl- and galactosyl-imino-conjugates
Singhal, Nitin K.; Mitra, Atanu; Rajsekhar, Gudneppanaver; Shaikh, Mobin M.; Kumar, Subodh; Guionneau, Philippe; Rao, Chebrolu P.; Dalton Transactions  (2009) 8432–8442; doi:10.1039/b903668g

data_7002390
_publ_section_title
;
 Role of the orientation of --OH groups in the sensitivity and
 selectivity of the interaction of M2+ with ribosyl- and
 galactosyl-imino-conjugates
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8432
_journal_page_last               8442
_journal_paper_doi               10.1039/b903668g
_journal_year                    2009
_chemical_formula_sum            'C26 H16 Cu2 N2 O13'
_chemical_formula_weight         691.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 105.07(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.707(6)
_cell_length_b                   7.2137(16)
_cell_length_c                   15.247(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1349.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.429
_diffrn_measured_fraction_theta_max 0.429
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.2109
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3972
_diffrn_reflns_theta_full        32.18
_diffrn_reflns_theta_max         32.18
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.7233
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1939
_refine_ls_R_factor_gt           0.0956
_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^)+(0.1248P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2383
_reflns_number_gt                1169
_reflns_number_total             2952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903668g.txt
_cod_data_source_block           cpr004
_cod_original_cell_volume        1349.6(11)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7002390