Complexes of p-tert-butylcalix[5]arene with lanthanides: synthesis, structure and photophysical properties †
Charbonnière, Loïc J.; Balsiger, Christian; Schenk, Kurt J.; Bünzli, Jean-Claude G.; Journal of the Chemical Society, Dalton Transactions  (1998) 505–; doi:10.1039/a706152h

data_7028135
_publ_section_title
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 Complexes of p-tert-butylcalix[5]arene with lanthanides: synthesis,
 structure and photophysical properties&#x200A;&#x2020;
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_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              505
_journal_paper_doi               10.1039/a706152h
_journal_year                    1998
_chemical_formula_moiety         'EU2(calix-5)4DMSO4 x 5THF'
_chemical_formula_sum            'C158 H214 Eu2 O24 S4'
_chemical_formula_weight         2929.45
_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
_cell_angle_alpha                97.97(3)
_cell_angle_beta                 97.51(3)
_cell_angle_gamma                114.26(3)
_cell_formula_units_Z            2
_cell_length_a                   16.442(3)
_cell_length_b                   16.496(3)
_cell_length_c                   32.629(7)
_cell_measurement_temperature    180(2)
_cell_volume                     7816(4)
_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  0.2389
_diffrn_reflns_av_sigmaI/netI    0.5093
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44486
_diffrn_reflns_theta_max         24.05
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_type   N/A
_exptl_crystal_colour            'egg yolk'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       'verkantet eingesunkene Steinplatten'
_exptl_crystal_F_000             3088
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.00024(14)
_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   0.822
_refine_ls_goodness_of_fit_obs   1.231
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         22971
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      0.824
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_refine_ls_R_factor_all          0.2806
_refine_ls_R_factor_obs          0.1120
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_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1086P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3174
_refine_ls_wR_factor_obs         0.2475
_reflns_number_observed          6273
_reflns_number_total             22971
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            h706152sup1.cif
_cod_data_source_block           p1bar
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1086P)^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^)+(0.1086P)^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        7816.0(27)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028135