A Schiff-Base Bibracchial Lariat Ether Forming a Cryptand-like Cavity for Lanthanide Ions
Marina González-Lorenzo; Carlos Platas-Iglesias; Fernando Avecilla; Carlos F. G. C. Geraldes; Daniel Imbert; Jean-Claude G. Bünzli; Andrés de Blas; Teresa Rodríguez-Blas; Inorganic Chemistry 42 (2003) 6946–6954; doi:10.1021/ic034024t

data_4312304
_publ_section_title
;
 A Schiff-Base Bibracchial Lariat Ether Forming a Cryptand-like Cavity for
 Lanthanide Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6946
_journal_page_last               6954
_journal_paper_doi               10.1021/ic034024t
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C38 H42.5 Ce Cl N4 O9.25'
_chemical_formula_weight         878.83
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.70
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.5382(4)
_cell_length_b                   11.6407(2)
_cell_length_c                   27.6814(6)
_cell_measurement_temperature    293(2)
_cell_volume                     7698.0(2)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1249
_diffrn_reflns_av_sigmaI/netI    0.1867
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            50048
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            P2(1)/c
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Monoclinic
_exptl_crystal_F_000             3580
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         18856
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.2231
_refine_ls_R_factor_gt           0.0958
_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^)+(0.0415P)^2^+25.1298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                8353
_reflns_number_total             18856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034024tsi20030113_062748_1.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        7697.8(2)
_cod_original_formula_sum        'C38 H42.50 Ce Cl N4 O9.25'
_cod_database_code               4312304