Single-molecule magnetism in cyclopentadienyl-dysprosium chlorides
Scott A. Sulway; Richard A. Layfield; Floriana Tuna; Wolfgang Wernsdorfer; Richard E. P. Winpenny; Chem. Commun. 48 (2012) 1508–; doi:10.1039/c1cc14643b

data_7107269
_publ_section_title
;
 Single-molecule magnetism in cyclopentadienyl-dysprosium chlorides
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              1508
_journal_paper_doi               10.1039/c1cc14643b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C20 H20 Cl2 Dy2'
_chemical_formula_sum            'C20 H20 Cl2 Dy2'
_chemical_formula_weight         656.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.968(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8935(6)
_cell_length_b                   7.7893(3)
_cell_length_c                   12.4090(7)
_cell_measurement_reflns_used    3736
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4581
_cell_measurement_theta_min      3.1359
_cell_volume                     976.49(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.33.52
(release 06-11-2009 CrysAlis171 .NET)(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6469
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         3.16
_diffrn_standards_interval_count 84
_diffrn_standards_interval_time  10
_diffrn_standards_number         6696
_exptl_absorpt_coefficient_mu    7.865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.340
_refine_diff_density_min         -2.520
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                1795
_reflns_number_total             2485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14643b.txt
_cod_data_source_block           oral156
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7107269