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_7110387
_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            'C48.5 H58 Cl3 Lu N14 O7.5'
_chemical_formula_weight         1238.41
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.03400(10)
_cell_length_b                   14.87580(10)
_cell_length_c                   27.7355(3)
_cell_measurement_temperature    293(2)
_cell_volume                     11566.49(15)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.1442
_diffrn_reflns_av_sigmaI/netI    0.1320
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51787
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             5032
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.932
_refine_diff_density_min         -3.348
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.272
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         10926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.272
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_obs          0.0867
_refine_ls_shift/esd_max         -0.365
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2566
_refine_ls_wR_factor_obs         0.2266
_reflns_number_observed          6063
_reflns_number_total             10926
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807831isup1.cif
_cod_data_source_block           Lu(ntb)2Cl3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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^)+(0.1381P)^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^)+(0.1381P)^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        11566.5(2)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C48.50 H58 Cl3 Lu N14 O7.50'
_cod_database_code               7110387