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_1508081
_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            'C30 H30 La Re3'
_chemical_formula_weight         1088.05
_chemical_name_common            compound3
_chemical_name_systematic
;
 tris(di-\h5-cyclopentadienyl-ruthenyl)lanthanum
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   41.6470(14)
_cell_length_b                   41.6470(14)
_cell_length_c                   7.6120(4)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    133(2)
_cell_volume                     11434.0(8)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1739
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            35322
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    15.910
_exptl_absorpt_correction_T_max  0.2279
_exptl_absorpt_correction_T_min  0.0727
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8856
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
?
;
_refine_diff_density_max         1.524
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                3379
_reflns_number_total             4812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.718-s4.cif
_cod_data_source_block           k788sq
_cod_depositor_comments
;
 Replacing the '?' symbol with the '\h' substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2018-08-28

2017-03-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C90 H90 La3 Re9'
_cod_original_formula_units_Z    6
_cod_original_formula_weight     3264.15
_cod_database_code               1508081
_cell_measurement_2theta_min     3.39
_cell_measurement_2theta_max     52.02