Single-molecule magnet properties of a monometallic dysprosium pentalene complex.
Kilpatrick, Alexander F. R.; Guo, Fu-Sheng; Day, Benjamin M.; Mansikkamäki, Akseli; Layfield, Richard A.; Cloke, F Geoffrey N; Chemical communications (Cambridge, England) 54 (2018) 7085–7088; doi:10.1039/c8cc03516d

data_7121779
_publ_section_title
;
 Single-molecule magnet properties of a monometallic dysprosium pentalene
 complex.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7085
_journal_page_last               7088
_journal_paper_doi               10.1039/c8cc03516d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C36 H61 Dy Si2'
_chemical_formula_sum            'C36 H61 Dy Si2'
_chemical_formula_weight         712.52
_chemical_name_common            '[(Pn?)Dy(Cp*)]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-03-29 deposited with the CCDC.
2018-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                71.948(4)
_cell_angle_beta                 75.157(4)
_cell_angle_gamma                80.771(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6968(5)
_cell_length_b                   12.7898(6)
_cell_length_c                   16.0392(7)
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.2430
_cell_measurement_theta_min      9.7540
_cell_volume                     1821.04(16)
_computing_cell_refinement
;
        crysalispro, agilent technologies,
        version 1.171.36.32 (release 02-08-2013 crysalis171 .net)
        (compiled aug  2 2013,16:46:58)
;
_computing_data_collection
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        crysalispro, agilent technologies,
        version 1.171.36.32 (release 02-08-2013 crysalis171 .net)
        (compiled aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        crysalispro, agilent technologies,
        version 1.171.36.32 (release 02-08-2013 crysalis171 .net)
        (compiled aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'ortep-3 (farrugia, 1997)'
_computing_publication_material
;
shelxl-2013 (sheldrick, 2013), platon (spek, 2003), and wingx (farrugia, 2013)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
;
        DIRDIF-08 (Beurskens et al., 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1033
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10563
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.588
_diffrn_reflns_theta_min         9.799
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6300
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+9.6637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5484
_reflns_number_total             6300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03516d2.cif
_cod_data_source_block           1-Dy
_cod_depositor_comments
'Adding full bibliography for 7121779--7121780.cif.'
_cod_original_cell_volume        1821.05(16)
_cod_database_code               7121779
_shelx_estimated_absorpt_t_min   0.157
_shelx_estimated_absorpt_t_max   0.386
_shelxl_version_number           2013-3
_shelx_res_checksum              95176