Molecules containing rare-earth atoms solely bonded by transition metals.
Butovskii, Mikhail V.; Döring, Christian; Bezugly, Viktor; Wagner, Frank R.; Grin, Yuri; Kempe, Rhett; Nature chemistry 2 (2010) 741–744; doi:10.1038/nchem.718

data_1508082
_publ_section_title
;
 Molecules containing rare-earth atoms solely bonded by transition metals.
;
_journal_issue                   9
_journal_name_full               'Nature chemistry'
_journal_page_first              741
_journal_page_last               744
_journal_paper_doi               10.1038/nchem.718
_journal_volume                  2
_journal_year                    2010
_chemical_formula_sum            'C55 H62 La2 O2 Re4'
_chemical_formula_weight         1777.67
_chemical_name_common            compound4
_chemical_name_systematic
;
 bis[(di-\h5-cyclopentadienyl-ruthenyl)(\h5-cyclopentadienyl-\h5-\m3-cyclopentadiendiyl-ruthenyl)(tetrahydrofuran)lanthanum]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.794(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2420(6)
_cell_length_b                   21.6120(11)
_cell_length_c                   17.7620(9)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      52.09
_cell_measurement_theta_min      2.98
_cell_volume                     4682.9(4)
_computing_data_collection       X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       w/s
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16849
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    12.124
_exptl_absorpt_correction_T_max  0.5229
_exptl_absorpt_correction_T_min  0.0490
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8812
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                6301
_reflns_number_total             8812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.718-s5.cif
_cod_data_source_block           k719ma
_cod_depositor_comments
;
 Replacing the '?' symbol with the '\h' substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2018-08-28

 Replacing the "&#x00B5;" substring with the "\m" substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1508082