Calixarenes as Scaffolds: Introduction of Tridentate Rare Earth Metal Binding Units into Calix[4]arene
Pascal Froidevaux; Jack M. Harrowfield; Alexander N. Sobolev; Inorganic Chemistry 39 (2000) 4678–4687; doi:10.1021/ic000353z

data_4321468
_publ_section_title
;
 Calixarenes as Scaffolds: Introduction of Tridentate Rare Earth Metal
 Binding Units into Calix[4]arene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4678
_journal_page_last               4687
_journal_paper_doi               10.1021/ic000353z
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety
'Eu2 (C61 H78 N3 O7)2 (C3 H7 N O)4, 4(C3 H7 N O)'
_chemical_formula_sum            'C146 H212 Eu2 N14 O22'
_chemical_formula_weight         2819.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.93(1)
_cell_angle_beta                 108.14(1)
_cell_angle_gamma                108.28(1)
_cell_formula_units_Z            1
_cell_length_a                   12.483(1)
_cell_length_b                   19.099(1)
_cell_length_c                   19.176(1)
_cell_measurement_reflns_used    7078
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.28
_cell_volume                     3910.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, v. 5.1'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13772
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.7585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker area detector absorption corrections'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.052
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.0000(5)
_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_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         13772
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          9.358
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1316P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2014
_reflns_number_gt                10197
_reflns_number_total             13772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000353z_3.cif
_cod_data_source_block           EuL3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3910.7(4)
_cod_database_code               4321468