Five different types of η(8)-cyclooctatetraenyl-lanthanide half-sandwich complexes from one ligand set, including a "giant neodymium wheel".
Sroor, Farid M.; Hrib, Cristian G.; Liebing, Phil; Hilfert, Liane; Busse, Sabine; Edelmann, Frank T.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13332–13346; doi:10.1039/c6dt01974a

data_7039722
_publ_section_title
;
 Five different types of \h(8)-cyclooctatetraenyl-lanthanide half-sandwich
 complexes from one ligand set, including a &quot;giant neodymium
 wheel&quot;.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13332
_journal_page_last               13346
_journal_paper_doi               10.1039/c6dt01974a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C40 H54 N4 Nd2'
_chemical_formula_weight         879.35
_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
_audit_update_record
;
2015-04-01 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.11720(10)
_cell_length_b                   19.80540(10)
_cell_length_c                   9.95780(10)
_cell_measurement_reflns_used    154485
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6270
_cell_measurement_theta_min      3.2230
_cell_volume                     3718.01(5)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            283708
_diffrn_reflns_theta_full        75.80
_diffrn_reflns_theta_max         75.80
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    21.293
_exptl_absorpt_correction_T_max  0.3615
_exptl_absorpt_correction_T_min  0.1843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.307
_refine_diff_density_min         -2.782
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7724
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+22.9476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                7646
_reflns_number_total             7724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01974a2.cif
_cod_data_source_block           magd125
_cod_depositor_comments
'Adding full bibliography for 7039717--7039725.cif.'
_cod_database_code               7039722