A half-sandwich organometallic single-ion magnet with hexamethylbenzene coordinated to the Dy(III) ion
Shan-Shan Liu; Joseph W. Ziller; Yi-Quan Zhang; Bing-Wu Wang; William J. Evans; Song Gao; Chem.Commun. 50 (2014) 11418–; doi:10.1039/C4cc04262J

data_7115651
_publ_section_title
;
 A half-sandwich organometallic single-ion magnet with hexamethylbenzene
 coordinated to the Dy(III) ion
;
_journal_name_full               Chem.Commun.
_journal_page_first              11418
_journal_paper_doi               10.1039/C4cc04262J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C12 H18 Al3 Cl12 Tb'
_chemical_formula_weight         827.52
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                93.2661(6)
_cell_angle_beta                 97.3859(6)
_cell_angle_gamma                119.6522(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5934(5)
_cell_length_b                   9.6912(5)
_cell_length_c                   17.8558(10)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.44
_cell_volume                     1416.64(13)
_computing_cell_refinement       'Bruker SAINT 7.68a, 2009'
_computing_data_collection       'Bruker APEX2 2012.4-0, 2012'
_computing_data_reduction        'Bruker SAINT 7.68a, 2009'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL 2008/1'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17013
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.888
_diffrn_reflns_theta_min         2.323
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.723
_exptl_absorpt_correction_T_max  0.6228
_exptl_absorpt_correction_T_min  0.4457
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS 2008/1'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       irregular
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.208
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         6767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.5852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6523
_reflns_number_total             6767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc04262j2.cif
_cod_data_source_block           ssl10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7115651
_shelx_estimated_absorpt_t_min   0.368
_shelx_estimated_absorpt_t_max   0.511
_shelxl_version_number           2013-3
_shelx_res_checksum              94597
_shelx_hkl_checksum              11069