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_7107271
_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         'C28 H36 Cl2 Dy2 O2'
_chemical_formula_sum            'C28 H36 Cl2 Dy2 O2'
_chemical_formula_weight         800.47
_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                 108.500(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9778(7)
_cell_length_b                   21.270(3)
_cell_length_c                   8.3900(9)
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.47435
_cell_volume                     1350.1(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5221
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.20
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  50
_diffrn_standards_number         5389
_exptl_absorpt_coefficient_mu    5.713
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.620
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2965
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0414P)^2^+11.9868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                2061
_reflns_number_total             2965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14643b.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        1350.1(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7107271