Synthesis and Characterization of Cp*3Ru3B3H8, Cp* = η5-C5Me5, Exhibiting a Capped Nido Geometry. Cluster Geometry Driven by Hydrogen Bridging
Xinjian Lei; Maoyu Shang; Thomas P. Fehlner; Inorganic Chemistry 37 (1998) 3900–3901; doi:10.1021/ic980470i

data_4322938
_publ_section_title
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 Synthesis and Characterization of Cp*3Ru3B3H8, Cp* = \h5-C5Me5,
 Exhibiting a Capped Nido Geometry. Cluster Geometry Driven by Hydrogen
 Bridging
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3900
_journal_page_last               3901
_journal_paper_doi               10.1021/ic980470i
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C30 H53 B3 Ru3'
_chemical_formula_weight         749.36
_chemical_name_systematic
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 1,2,3-{C5Me5Ru}3B3H8

;
_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                90.023(8)
_cell_angle_beta                 95.992(8)
_cell_angle_gamma                107.529(9)
_cell_formula_units_Z            2
_cell_length_a                   8.4142(7)
_cell_length_b                   11.0943(16)
_cell_length_c                   18.1697(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1607.6(3)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson 1996)'
_computing_publication_material  'SHELXTL-V5 (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       Omega-theta-scans
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5613
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5941
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0791P)^2^+1.3037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                5077
_reflns_number_total             5613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980470i.cif
_cod_data_source_block           fe9808_IC980470I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
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_cod_database_code               4322938