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_7002389
_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_absolute_configuration unk
_chemical_formula_sum            'C98 H98 Cu6 N6 O32'
_chemical_formula_weight         2253.06
_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                 100.73(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.893(2)
_cell_length_b                   17.144(2)
_cell_length_c                   18.831(2)
_cell_measurement_reflns_used    13224
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     4406.8(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997) and Mercury (CCDC)'
_computing_publication_material  'shelxl-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25572
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.8883
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.662
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         16494
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+3.5175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                14108
_reflns_number_total             16494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903668g.txt
_cod_data_source_block           rajxrd09
_cod_original_cell_volume        4406.6(10)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7002389