Glycoligands and Co(II) glycocomplexes. Investigation of the variation of the sugar-scaffold on the structure and chirality measured by circular dichroism.
Cisnetti, Federico; Guillot, Régis; Desmadril, Michel; Pelosi, Giorgio; Policar, Clotilde; Dalton transactions (Cambridge, England : 2003)  (2007) 1473–1476; doi:10.1039/b618714e

data_7005263
_publ_section_title
;
 Glycoligands and Co(II) glycocomplexes. Investigation of the variation
 of the sugar-scaffold on the structure and chirality measured by
 circular dichroism.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1473
_journal_page_last               1476
_journal_paper_doi               10.1039/b618714e
_journal_year                    2007
_chemical_formula_moiety         'C27 H31 Co N3 O6, 2(F6 P), H2 O'
_chemical_formula_sum            'C27 H33 Co F12 N3 O7 P2'
_chemical_formula_weight         860.42
_chemical_name_common
;
(3,5,6-tri-O-(2-picolyl)-1,2-isopropylidene-alpha-L-
glucofuranose Co(ii)) (PF6)2
;
_chemical_name_systematic
'[3,5,6-tri-O-(2-picolyl)-1,2-isopropylidene-\a-L-glucofuranose Co(II)] (PF6)2'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_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                 104.1590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1512(7)
_cell_length_b                   19.1282(15)
_cell_length_c                   10.0022(8)
_cell_measurement_reflns_used    5248
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      32.65
_cell_measurement_theta_min      2.35
_cell_volume                     1697.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.769
_diffrn_measured_fraction_theta_max 0.769
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14987
_diffrn_reflns_theta_full        36.43
_diffrn_reflns_theta_max         36.43
_diffrn_reflns_theta_min         2.10
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9158
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+1.4059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                7537
_reflns_number_total             9158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618714e.txt
_cod_data_source_block           517GuillotICMMO
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7005263