Molecular heterometallic hydride clusters composed of rare-earth and d-transition metals.
Shima, Takanori; Luo, Yi; Stewart, Timothy; Bau, Robert; McIntyre, Garry J.; Mason, Sax A.; Hou, Zhaomin; Nature chemistry 3 (2011) 814–820; doi:10.1038/nchem.1147

data_1507987
_publ_section_title
;
 Molecular heterometallic hydride clusters composed of rare-earth and
 d-transition metals.
;
_journal_issue                   10
_journal_name_full               'Nature chemistry'
_journal_page_first              814
_journal_page_last               820
_journal_paper_doi               10.1038/nchem.1147
_journal_volume                  3
_journal_year                    2011
_chemical_formula_sum            'C64 H126 P Si4 W Y4'
_chemical_formula_weight         1578.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                95.1377(10)
_cell_angle_beta                 92.0563(10)
_cell_angle_gamma                118.1546(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4105(12)
_cell_length_b                   14.0678(12)
_cell_length_c                   22.368(2)
_cell_measurement_reflns_used    4615
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      61.917
_cell_measurement_theta_min      3.148
_cell_volume                     3690.9(6)
_computing_cell_refinement       'ILL RAFD19'
_computing_data_collection
;
'DIRAX (Duisenberg, A.J.M.(1992). J. Appl. Cryst. 25, 92-96),
 ILL HKLGEN, MAD'
;
_computing_data_reduction
;
 'ILL RETREAT (Wilkinson, C., Khamis, H.W., Stansfield, R.F.D., 
McIntyre, G.J., J. Appl. Crystallogr. 1988, 21, 471.)'
;
_computing_molecular_graphics
;
'PLATON (A.L.Spek, Acta Cryst. 2009, D65, 148-155.)'  
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      20(2)
_diffrn_detector_area_resol_mean '1.56 mm vert. 2.5 mm hor.'
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type
;
'D19 position-sensitive detector diffractometer' 
;
_diffrn_measurement_method       'omega step-scans'
_diffrn_radiation_monochromator  'germanium 115'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ILL High Flux Reactor, beam H11'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.24800
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_sigmaI/netI    0.1235
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39243
_diffrn_reflns_theta_full        62.15
_diffrn_reflns_theta_max         62.15
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '4 hours'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             23
_exptl_crystal_size_max          3.65
_exptl_crystal_size_mid          2.00
_exptl_crystal_size_min          1.25
_refine_diff_density_max         3.926
_refine_diff_density_min         -2.209
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1802
_refine_ls_number_reflns         19528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.1032
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1218P)^2^+89.9819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2389
_refine_ls_wR_factor_ref         0.2852
_reflns_number_gt                12222
_reflns_number_total             19528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1147-s4.cif
_cod_data_source_block           2b_n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507987