Tetrametallic lanthanide(III) phosphonate cages: synthetic, structural and magnetic studies.
Zangana, Karzan H.; Pineda, Eufemio Moreno; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17101–17107; doi:10.1039/c4dt02630f

data_7702019
_publ_section_title
;
 Tetrametallic lanthanide(III) phosphonate cages: synthetic, structural
 and magnetic studies.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17101
_journal_page_last               17107
_journal_paper_doi               10.1039/c4dt02630f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C26 H56 N6 O35 P4 Tb4, 4(C5 H6 N), C5 H5 N'
_chemical_formula_sum            'C51 H85 N11 O35 P4 Tb4'
_chemical_formula_weight         2129.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
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_cell_measurement_theta_min      3.2810
_cell_volume                     20608.8(5)
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'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48)'
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'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48)'
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'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48)'
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_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
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_diffrn_measurement_details
;
  1 omega  -12.00   93.00   0.7500   23.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673   77.0000  -90.0000 140

  2 omega  -12.00   93.00   0.7500   23.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673   77.0000   30.0000 140

  3 omega  -12.00   93.00   0.7500   23.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673   77.0000  150.0000 140
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69103
_exptl_absorpt_correction_type   multi-scan
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'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         20951
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                15215
_reflns_number_total             20951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02630f2.cif
_cod_data_source_block           Tb4P4
_cod_database_code               7702019
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         Gd8P6C100H150O60
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_shelx_res_checksum              99980
_olex2_submission_special_instructions 'No special instructions were received'