The first self-assembled trimetallic lanthanide helicate: different coordination sites in symmetrical molecular architectures
Bocquet, Bernard; Bernardinelli, Gérald; Ouali, Nadjet; Floquet, Sebastien; Renaud, Fabien; Hopfgartner, Gérard; Piguet, Claude; Chemical Communications (Cambridge, United Kingdom)  (2002) 930–931; doi:10.1039/b201859d

data_7114525
_publ_section_title
;
 The first self-assembled trimetallic lanthanide helicate: different
 coordination sites in symmetrical molecular architectures
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   9
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              930
_journal_page_last               931
_journal_paper_doi               10.1039/b201859d
_journal_year                    2002
_chemical_formula_moiety
;
Eu3 (C63 H65 N13 O2)3 (C F3 S O3)9 (C2 H3 N)9 (H2 O)2 
;
_chemical_formula_sum            'C216 H226 Eu3 F27 N48 O35 S9'
_chemical_formula_weight         5312.3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2001-07-03
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2001-07-03
_cell_angle_alpha                96.885(5)
_cell_angle_beta                 99.428(5)
_cell_angle_gamma                104.033(6)
_cell_formula_units_Z            2
_cell_length_a                   14.9286(7)
_cell_length_b                   21.7201(11)
_cell_length_c                   39.2254(17)
_cell_measurement_reflns_used    8004
_cell_measurement_temperature    200
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3.3
_cell_volume                     12002.2(11)
_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    Multan_87
_diffrn_detector_area_resol_mean 6
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .071
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            .131723+06
_diffrn_reflns_theta_max         25.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .95
_exptl_absorpt_correction_T_max  .8963
_exptl_absorpt_correction_T_min  .7552
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.624
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.854
_refine_ls_hydrogen_treatment    calculated
_refine_ls_number_parameters     3024
_refine_ls_number_reflns         .240810+05
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          .203
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0001(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .055
_reflns_number_gt                .226160+05
_reflns_number_total             .426770+05
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b201859d.txt
_cod_data_source_block           fare
_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_formula_sum        'C216 H226 N48 O35 F27 S9 Eu3'
_cod_database_code               7114525