A novel extended covalent tripod for assembling triple-helical nine-co-ordinated lanthanide(III) podates: the rational design of a single conformer
Sylvain Koeller; Gérald Bernardinelli; Claude Piguet; Dalton Trans.  (2003) 2395–2404; doi:10.1039/b303404f

data_7012997
_publ_section_title
;
 A novel extended covalent tripod for assembling triple-helical
 nine-co-ordinated lanthanide(III) podates: the rational design of a
 single conformer
;
_journal_issue                   12
_journal_name_full               'Dalton Trans.'
_journal_page_first              2395
_journal_page_last               2404
_journal_paper_doi               10.1039/b303404f
_journal_year                    2003
_chemical_formula_moiety
;
Eu C C H3 (C22 H27 N4 O2)3 (Cl O4)3
;
_chemical_formula_sum            'C68 H84 Cl3 Eu N12 O18'
_chemical_formula_weight         1615.9
_chemical_name_common
;
1,1,1-tris-(2-(2-(6-diethylcarbamoyl-pyridin-2-yl)-1-ethyl-1H-
benzoimidazol-5-yl-methoxy)-ethyl)-ethane europium(iii) tris-perchlorate
;
_chemical_name_systematic
;
1,1,1-tris-{2-[2-(6-diethylcarbamoyl-pyridin-2-yl)-1-ethyl-1H-benzoimidazol-
5-yl-methoxy]-ethyl}-ethane europium(III) tris-perchlorate
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2003-04-15
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2003-04-15
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   21.4967(8)
_cell_length_b                   21.4967(8)
_cell_length_c                   27.0965(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      4.2
_cell_volume                     10843.9(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    Sir_97
_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  .05
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            34984
_diffrn_reflns_theta_max         26.91
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.06
_exptl_absorpt_correction_T_max  .9325
_exptl_absorpt_correction_T_min  .7829
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .10
_refine_diff_density_max         .872
_refine_diff_density_min         -.833
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.49(3)
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3447
_refine_ls_R_factor_gt           .027
_refine_ls_shift/su_max          .183
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0006(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .032
_reflns_number_gt                3447
_reflns_number_total             5203
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b303404f.txt
_cod_data_source_block           SYKO1
_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        10844.0(9)
_cod_original_sg_symbol_H-M      'R 3c'
_cod_original_formula_sum        'C68 H84 N12 O18 Cl3 Eu'
_cod_database_code               7012997