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_4312305
_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            'C41 H50 Cl N4 O10 Sm'
_chemical_formula_weight         944.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.28
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5413(2)
_cell_length_b                   14.3782(2)
_cell_length_c                   17.8293(2)
_cell_measurement_temperature    298(2)
_cell_volume                     4196.21(9)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27258
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  0.8037
_exptl_absorpt_correction_T_min  0.7503
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10364
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+4.9816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                6330
_reflns_number_total             10364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034024tsi20030113_062748_2.cif
_cod_data_source_block           compound5b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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        4196.18(9)
_cod_database_code               4312305