Single-molecule magnet behaviour in polynuclear assembly of trivalent cerium ions with polyoxomolybdates.
Khélifa, A Ben; Belkhiria, M. Salah; Huang, G.; Freslon, S.; Guillou, O.; Bernot, K.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16458–16464; doi:10.1039/c5dt02377g

data_7035893
_publ_section_title
;
 Single-molecule magnet behaviour in polynuclear assembly of trivalent
 cerium ions with polyoxomolybdates.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16458
_journal_page_last               16464
_journal_paper_doi               10.1039/c5dt02377g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C16 H48 Ce O8 S8, C8 H24 Ce Mo4 N2 O23 S4, Mo6O19'
_chemical_formula_sum            'C24 H72 Ce2 Mo10 N2 O50 S12'
_chemical_formula_weight         2813.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc144qss
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-04 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.825(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8077(2)
_cell_length_b                   20.2005(2)
_cell_length_c                   20.3525(2)
_cell_measurement_reflns_used    26006
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      1.70
_cell_volume                     8101.50(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      225(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'diffractometer kappa CCD'
_diffrn_measurement_method       phi/w
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57128
_diffrn_reflns_theta_full        31.33
_diffrn_reflns_theta_max         31.33
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.991
_exptl_absorpt_correction_T_max  0.55369
_exptl_absorpt_correction_T_min  0.51505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Spek, A.L. (2009). Acta Cryst. D65, 148-155.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5432
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.361
_refine_diff_density_min         -2.3910
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         25989
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+33.8708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                18359
_reflns_number_total             25989
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt02377g2.cif
_cod_data_source_block           cemodmso
_cod_depositor_comments          'Adding full bibliography for 7035893.cif.'
_cod_original_cell_volume        8101.50(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7035893
_publcif_datablock.id            {a4ba505e-485f-4d57-8a18-dcf2ba9d12b2}