Intrinsically Fluorescent Glycoligands To Study Metal Selectivity
Ludivine Garcia; Stéphane Maisonneuve; Jennifer Oudinet-Sin Marcu; Régis Guillot; François Lambert; Juan Xie; Clotilde Policar; Inorganic Chemistry 50 (2011) 11353–11362; doi:10.1021/ic200897v

data_4326829
_publ_contact_author_address
;D\'epartement de Chimie de l'ENS, 
Laboratoire des Biomol\'ecules, UMR-CNRS 7203
Universit\'e Pierre et Marie Curie, 24 rue Lhomond, 
F-75231 Paris c\'edex
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_publ_contact_author_email       clotilde.policar@ens.fr
_publ_contact_author_fax         '(+) 33-101 44 32 33 '
_publ_contact_author_name        'Clotilde Policar'
_publ_section_title
;
 Intrinsically Fluorescent Glycoligands To Study Metal Selectivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11353
_journal_page_last               11362
_journal_paper_doi               10.1021/ic200897v
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H21 N9 O3 S, C H Cl3'
_chemical_formula_sum            'C24 H22 Cl3 N9 O3 S'
_chemical_formula_weight         622.93
_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                90.000
_cell_angle_beta                 92.784(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   14.226(5)
_cell_length_b                   5.587(5)
_cell_length_c                   16.820(5)
_cell_measurement_reflns_used    3391
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      2.76
_cell_volume                     1335.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20633
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.79
_diffrn_reflns_theta_min         1.21
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'X8 apex II bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                4946
_reflns_number_total             7506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200897v_si_003.cif
_cod_data_source_block           877GuillotICMMO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi-SCAN' changed to
'psi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4326829