Lanthanide-mediated triangular cationic assemblies: structural and physico-chemical properties.
Zebret, Soumaila; Dupont, Nathalie; Besnard, Céline; Bernardinelli, Gérald; Hamacek, Josef; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4817–4823; doi:10.1039/c2dt12227h

data_7018635
_publ_section_title
;
 Lanthanide-mediated triangular cationic assemblies: structural and
 physico-chemical properties.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4817
_journal_page_last               4823
_journal_paper_doi               10.1039/c2dt12227h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C54 H36 Eu3 F18 N9 O36 S6, 4.65(C2 H3 N) '
_chemical_formula_sum            'C63.3 H49.95 Eu3 F18 N13.65 O36 S6'
_chemical_formula_weight         2568.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   55.860(11)
_cell_length_b                   18.930(6)
_cell_length_c                   38.762(9)
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      1.6
_cell_volume                     40988(18)
_computing_cell_refinement
;
XDS, Kabsch, W. J. Appl. Cryst. 26, 795-800 (1993)
;
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction
;
XDS, Kabsch, W. J. Appl. Cryst. 26, 795-800 (1993)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip ,Palatinus L., Chapuis G. (2007): J. Appl. Cryst. 40, 786
;
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       74
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            25011
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    2.050
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XDS, Kabsch, W. J. Appl. Cryst. 26, 795-800 (1993)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             20164
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.350
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.046(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1397
_refine_ls_number_reflns         25011
_refine_ls_number_restraints     520
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+141.9634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                23102
_reflns_number_total             25011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12227h.txt
_cod_data_source_block           test1
_cod_original_formula_sum        'C63.30 H49.95 Eu3 F18 N13.65 O36 S6'
_cod_database_code               7018635