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_7002391
_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            'C19 H22.5 Cu N1.5 O6'
_chemical_formula_weight         431.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.560(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   19.685(5)
_cell_length_b                   7.487(5)
_cell_length_c                   12.504(5)
_cell_measurement_reflns_used    5976
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     1842.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5907
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.8874
_exptl_absorpt_correction_T_min  0.5034
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3585
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+1.1320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                3386
_reflns_number_total             3585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903668g.txt
_cod_data_source_block           rajxrd10
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C19 H22.50 Cu N1.50 O6'
_cod_database_code               7002391