Strong intramolecular π‒π interactions favor the formation of 2:1 (L:M) lanthanide complexes of tris(2-benzimidazolylmethyl)amine
Wietzke, Raphaël; Mazzanti, Marinella; Chemical Communications  (1999) 209–; doi:10.1039/a807831i

data_7110385
_publ_section_title
;
 Strong intramolecular \p--\p interactions favor the formation of 2:1
 (L:M) lanthanide complexes of tris(2-benzimidazolylmethyl)amine
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              209
_journal_paper_doi               10.1039/a807831i
_journal_year                    1999
_chemical_formula_sum            'C64 H78 Cl3 N16 Nd O15'
_chemical_formula_weight         1562.01
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.7930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2235(7)
_cell_length_b                   24.8434(10)
_cell_length_c                   16.8575(7)
_cell_measurement_temperature    293(2)
_cell_volume                     7086.5(5)
_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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30589
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             3220
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.527
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00128(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.120
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         12398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_obs          0.0618
_refine_ls_shift/esd_max         -0.098
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+1.6750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1592
_refine_ls_wR_factor_obs         0.1250
_reflns_number_observed          7610
_reflns_number_total             12398
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807831isup1.cif
_cod_data_source_block           Nd(ntb)(ClO4)3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+1.6750P] 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^)+(0.0604P)^2^+1.6750P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7110385