Influence of Bulky N-Substituents on the Formation of Lanthanide Triple Helical Complexes with a Ligand Derived from Bis(benzimidazole)pyridine: Structural and Thermodynamic Evidence
Gilles Muller; Jean-Claude G. Bünzli; Kurt J. Schenk; Claude Piguet; Gérard Hopfgartner; Inorganic Chemistry 40 (2001) 2642–2651; doi:10.1021/ic001289o

data_4319755
_publ_section_title
;
 Influence of Bulky N-Substituents on the Formation of Lanthanide Triple
 Helical Complexes with a Ligand Derived from Bis(benzimidazole)pyridine:
 Structural and Thermodynamic Evidence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2642
_journal_page_last               2651
_journal_paper_doi               10.1021/ic001289o
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C94.4 H109.7 Cl3 Eu N18.7 O12'
_chemical_formula_weight         1956.68
_chemical_name_systematic
;
  ?
;
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.91(3)
_cell_angle_beta                 98.22(3)
_cell_angle_gamma                108.40(3)
_cell_formula_units_Z            2
_cell_length_a                   14.166(3)
_cell_length_b                   19.212(4)
_cell_length_c                   21.099(4)
_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17215
_diffrn_reflns_theta_max         24.03
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_exptl_absorpt_coefficient_mu    0.780
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             2034
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0005(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_obs   1.581
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9373
_refine_ls_number_restraints     89
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_refine_ls_restrained_S_obs      1.575
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_obs          0.0767
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_refine_ls_shift/esd_mean        0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2022
_refine_ls_wR_factor_obs         0.1947
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_cod_data_source_file            ic001289o_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4958.3(17)
_cod_original_formula_sum        'C94.40 H109.70 Cl3 Eu N18.70 O12'
_cod_database_code               4319755