The First Enantiomerically Pure Helical Noncovalent Tripod for Assembling Nine-Coordinate Lanthanide(III) Podates
Martine Cantuel; Gérald Bernardinelli; Gilles Muller; James P. Riehl; Claude Piguet; Inorganic Chemistry 43 (2004) 1840–1849; doi:10.1021/ic035292u

data_4310745
_publ_contact_author
;
     Dr Gerald Bernardinelli
     Laboratoire de Cristallographie
     Universite de Geneve
     24, quai E. Ansermet
     CH - 1211 Geneve 4
     Switzerland
;
_publ_contact_author_email       gerald.bernardinelli@cryst.unige.ch
_publ_contact_author_fax         '41 (22) 702 61 08'
_publ_contact_author_phone       '41 (22) 702 62 02'
_publ_section_title
;
 The First Enantiomerically Pure Helical Noncovalent Tripod for Assembling
 Nine-Coordinate Lanthanide(III) Podates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1840
_journal_page_last               1849
_journal_paper_doi               10.1021/ic035292u
_journal_volume                  43
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
Cr Eu (C33 H33 N7 O)3 (C F3 S O3)6 (C2 H3 N)4
;
_chemical_formula_sum            'C113 H111 Cr Eu F18 N25 O21 S6'
_chemical_formula_weight         2893.8
_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'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2002-12-11
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2003-10-17
_cell_angle_alpha                90.00000
_cell_angle_beta                 106.533(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   15.0152(8)
_cell_length_b                   22.2897(10)
_cell_length_c                   19.5322(10)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      3.25
_cell_volume                     6266.8(6)
_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 .99
_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  .057
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79184
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .786
_exptl_absorpt_correction_T_max  .9143
_exptl_absorpt_correction_T_min  .8210
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .13
_refine_diff_density_max         1.135
_refine_diff_density_min         -2.571
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -.01(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.93(1)
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1664
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_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .026
_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         .044
_reflns_Friedel_coverage         .935
_reflns_number_gt                13951
_reflns_number_total             24405
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            ic035292usi20031108_042848.cif
_cod_data_source_block           CAMA
_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_cell_volume        6266.9(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4310745