A Unique Coordination of SiH4: Isolation, Characterization, and Theoretical Study of (PR3)2H2Ru(SiH4)RuH2(PR3)2
Isabelle Atheaux; Bruno Donnadieu; V. Rodriguez; Sylviane Sabo-Etienne; Bruno Chaudret; Khansaa Hussein; Jean-Claude Barthelat; Journal of the American Chemical Society 122 (2000) 5664–5665; doi:10.1021/ja000223p

data_4116022
_publ_section_title
;
 A Unique Coordination of SiH4: Isolation, Characterization, and
 Theoretical Study of (PR3)2H2Ru(SiH4)RuH2(PR3)2
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5664
_journal_page_last               5665
_journal_paper_doi               10.1021/ja000223p
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C36 H80 P4 Ru2 Si'
_chemical_formula_weight         433.56
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.025(15)
_cell_angle_beta                 98.066(15)
_cell_angle_gamma                89.960(15)
_cell_formula_units_Z            8
_cell_length_a                   19.588(2)
_cell_length_b                   12.1805(15)
_cell_length_c                   19.823(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      51.9
_cell_measurement_theta_min      4.1
_cell_volume                     4682.8(10)
_computing_cell_refinement
;
Stoe and Cie (1996) IPDS Manual. Version 2.75. Stoe and Cie, Darmstadt, Germany
;
_computing_data_collection
;
Stoe and Cie (1996) IPDS Manual. Version 2.75. Stoe and Cie, Darmstadt, Germany
;
_computing_data_reduction
;
Stoe and Cie (1996) IPDS Manual. Version 2.75. Stoe and Cie, Darmstadt, Germany
;
_computing_molecular_graphics
;
Zsolnai,L.(1997). ZORTEP.Molecular Graphics 
Program.University of Heidelberg, Germany.
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
Altomare, A., Cascarano, G., Giacovazzo G., 
Guagliardi A., Burla M.C., Polidori, G.  & Camalli, M. (1994) SIR92 - a 
program for automatic solution of crystal structures by direct methods.
 J. Appl. Cryst. (27), 435
;
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
Stoe and Cie (1996) IPDS Manual. Version 2.75. Stoe and Cie, Darmstadt, Germany
;
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16605
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    8.28
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.8989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                2849
_reflns_number_total             3287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja000223p.cif
_cod_data_source_block           C36H80SiP4Ru2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_original_cell_volume        4682.7(10)
_cod_original_formula_sum        C36H80SiP4Ru2
_cod_database_code               4116022