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_7107270
_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         'C10 H10 Cl Dy'
_chemical_formula_sum            'C10 H10 Cl Dy'
_chemical_formula_weight         328.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6550(4)
_cell_length_b                   8.3541(5)
_cell_length_c                   17.7593(12)
_cell_measurement_reflns_used    1493
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4891
_cell_measurement_theta_min      3.2572
_cell_volume                     987.36(11)
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2727
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         3.27
_diffrn_standards_interval_count 30
_diffrn_standards_interval_time  22
_diffrn_standards_number         2749
_exptl_absorpt_coefficient_mu    7.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Hearth et al, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_meas      2.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             612.0
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.211
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0050P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                1763
_reflns_number_total             2018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14643b.txt
_cod_data_source_block           oral158
_cod_original_cell_volume        987.36(10)
_cod_original_formula_sum        ' C10 H10 Cl Dy'
_cod_database_code               7107270