Effective Concentration as a Tool for Quantitatively Addressing Preorganization in Multicomponent Assemblies: Application to the Selective Complexation of Lanthanide Cations
Gabriel Canard; Sylvain Koeller; Gérald Bernardinelli; Claude Piguet; Journal of the American Chemical Society 130 (2008) 1025–1040; doi:10.1021/ja0772290

data_4107327
_publ_contact_author
;
     Dr Gerald Bernardinelli
     Laboratory of X-ray Crystallography
     University of Geneva
     24, quai E. Ansermet
     CH - 1211 Geneva 4
     Switzerland
;
_publ_contact_author_email       gerald.bernardinelli@cryst.unige.ch
_publ_contact_author_fax         '41 22 379 61 08'
_publ_contact_author_phone       '41 22 379 62 02'
_publ_section_title
;
 Effective Concentration as a Tool for Quantitatively Addressing
 Preorganization in Multicomponent Assemblies: Application to the
 Selective Complexation of Lanthanide Cations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1025
_journal_page_last               1040
_journal_paper_doi               10.1021/ja0772290
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C89 H100 Cl3 Eu N17 O13.5 S3'
_chemical_formula_sum            'C89 H100 Cl3 Eu N17 O13.5 S3'
_chemical_formula_weight         1978.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2007-05-08
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2007-09-17
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.035(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.4595(6)
_cell_length_b                   15.5595(5)
_cell_length_c                   43.521(2)
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.7
_cell_volume                     9737.2(7)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .096
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            78259
_diffrn_reflns_theta_full        25.9
_diffrn_reflns_theta_max         25.9
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .858
_exptl_absorpt_correction_T_max  .9594
_exptl_absorpt_correction_T_min  .8561
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
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_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .21
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_refine_diff_density_max         1.598
_refine_diff_density_min         -1.861
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.37(1)
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         9465
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          .0088
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .049
_reflns_number_gt                8832
_reflns_number_total             19010
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            ja0772290-file001.cif
_cod_data_source_block           GABR
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4107327