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_7121780
_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 Si2 Y'
_chemical_formula_sum            'C36 H61 Si2 Y'
_chemical_formula_weight         638.93
_chemical_name_common            '[(Pn?)Y(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'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                72.103(4)
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_cell_angle_gamma                80.722(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7114(4)
_cell_length_b                   12.7624(6)
_cell_length_c                   15.9778(8)
_cell_measurement_reflns_used    6288
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.1520
_cell_measurement_theta_min      4.0400
_cell_volume                     1813.26(15)
_computing_cell_refinement
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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)
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_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)
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_computing_data_reduction
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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_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material
;
SHELXL-2013 (Sheldrick, 2013), PLATON (Spek, 2003), WinGX (Farrugia, 2013)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
;
SUPERFLIP (Platinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1033
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.958
_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  0.0443
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10861
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.603
_diffrn_reflns_theta_min         4.022
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52780
_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    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.971
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1186P)^2^+1.6654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6341
_reflns_number_total             6770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03516d2.cif
_cod_data_source_block           1-Y
_cod_depositor_comments
'Adding full bibliography for 7121779--7121780.cif.'
_cod_original_cell_volume        1813.26(16)
_cod_database_code               7121780
_shelx_estimated_absorpt_t_min   0.195
_shelx_estimated_absorpt_t_max   0.751
_shelxl_version_number           2013-3
_shelx_res_checksum              31161