Planned Failures from the Principle of Maximum Site Occupancy in Lanthanide Helicates
Jean-François Lemonnier; Laure Guénée; Gérald Bernardinelli; Jean-François Vigier; Bernard Bocquet; Claude Piguet; Inorganic Chemistry 49 (2010) 1252–1265; doi:10.1021/ic902314f

data_4314734
_publ_contact_author_address
;Department of inorganic, analytic and applied chemistry 
University of Geneva, Sciences II 
30 quai Ernest-Ansermet 
CH-1211 Gen\`eve 4 
;
_publ_contact_author_email       claude.Piguet@unige.ch
_publ_contact_author_fax         '+41 (0)22 379 68 30 '
_publ_contact_author_name        'Claude Piguet'
_publ_contact_author_phone       '+41 (0)22 379 60 34'
_publ_section_title
;
 Planned Failures from the Principle of Maximum Site Occupancy in
 Lanthanide Helicates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1252
_journal_page_last               1265
_journal_paper_doi               10.1021/ic902314f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C96 H92 F18 Lu2 N17 O25 S6'
_chemical_formula_weight         2768.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_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                79.404(10)
_cell_angle_beta                 84.601(11)
_cell_angle_gamma                68.285(10)
_cell_formula_units_Z            2
_cell_length_a                   14.893(2)
_cell_length_b                   17.500(2)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.215
_cell_volume                     7102.2(17)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  Shelxl_ACTA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37021
_diffrn_reflns_theta_full        23.63
_diffrn_reflns_theta_max         23.63
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.8094
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2774
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
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;
;
_refine_diff_density_max         5.137
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_refine_ls_number_reflns         19696
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.638
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.1327
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                11068
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_cod_data_source_file            ic902314f_si_003.cif
_cod_data_source_block           squeezed
_cod_original_cell_volume        7102.3(16)
_cod_database_code               4314734