Functionalization of Glucose at Position C-3 for Transition Metal Coordination: Organo-Rhenium Complexes with Carbohydrate Skeletons
Dumas, Cécile; Petrig, Jeannine; Frei, Luzia; Spingler, Bernhard; Schibli, Roger; Bioconjugate Chemistry 16 (2005) 421–; doi:10.1021/bc049744i

data_1506327
_publ_section_title
;
 Functionalization of Glucose at Position C-3 for Transition Metal
 Coordination:&#x00A0; Organo-Rhenium Complexes with Carbohydrate
 Skeletons
;
_journal_issue                   2
_journal_name_full               'Bioconjugate Chemistry'
_journal_page_first              421
_journal_paper_doi               10.1021/bc049744i
_journal_volume                  16
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_sum            'C22 H27 N2 O11 Re'
_chemical_formula_weight         681.67
_chemical_name_common
;
[2(picolylamine-N-acetate)ethyl]-alpha-D-glucofuranosyl
rhenium-tricarbonyl
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2693(3)
_cell_length_b                   9.9472(4)
_cell_length_c                   34.2689(15)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    183(2)
_cell_volume                     2477.96(18)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'X-RED (Stoe, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '/f oscillation scan'
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            23065
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.72
_diffrn_standards_interval_count 'every image'
_diffrn_standards_interval_time  4.5
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    4.968
_exptl_absorpt_correction_T_max  0.7154
_exptl_absorpt_correction_T_min  0.3799
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.104
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                5301
_reflns_number_total             5774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bc049744isi20041026_082752.cif
_cod_data_source_block           rs290501
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1506327