Structural and dynamic properties of calixarene bimetallic complexes: solution versus solid-state structure of dinuclear complexes of EuIII and LuIII with substituted calix[8]arenes †
Bünzli, Jean-Claude G.; Ihringer, Frédéric; Dumy, Pascal; Sager, Cédric; Rogers, Robin D.; Journal of the Chemical Society, Dalton Transactions  (1998) 497–; doi:10.1039/a706933b

data_7027884
_publ_section_title
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 Structural and dynamic properties of calixarene bimetallic complexes:
 solution versus solid-state structure of dinuclear complexes of EuIII and
 LuIII with substituted calix[8]arenes&#x200A;&#x2020;
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_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              497
_journal_paper_doi               10.1039/a706933b
_journal_year                    1998
_chemical_formula_structural     JCB1
_chemical_formula_sum            'C80 H92 Eu2 N16 O33'
_chemical_formula_weight         2109.62
_chemical_name_systematic
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 ? 
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_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            16
_cell_length_a                   27.1031(4)
_cell_length_b                   34.9926(1)
_cell_length_c                   43.0044(5)
_cell_measurement_reflns_used    7433
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      1.06
_cell_volume                     40785.7(8)
_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      173(2)
_diffrn_measurement_device       'Siemens SMART CCD area detector/platform'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            55357
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             17184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.60
_refine_diff_density_max         1.782
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.000039(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_obs   1.255
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         11904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_restrained_S_obs      1.255
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_obs          0.0983
_refine_ls_shift/esd_max         2.279
_refine_ls_shift/esd_mean        0.115
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      '0.1543, 381.7907'
_refine_ls_wR_factor_all         0.3322
_refine_ls_wR_factor_obs         0.2521
_reflns_number_observed          5283
_reflns_number_total             11913
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b706933sup1.cif
_cod_data_source_block           7/06933B/DAP
_cod_depositor_comments
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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 
;
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7027884