Syntheses and Structures of New Diruthenatetraborane Complexes Exhibiting Novel Modes of Coordination for a B2H5Fragment: Phosphine-Complexed [(Cp*Ru)2(μ-H)(∥-μ-η4-B2H5)(PR3)] (PR3= PMe3, PMe2Ph) and Phosphido-Bridgednido-[(Cp*Ru)2(μ-PMe2)(⊥-μ-η4-B2H5)]1
Pangan, Lourdes N.; Kawano, Yasuro; Shimoi, Mamoru; Organometallics 19 (2000) 5575–; doi:10.1021/om000568g

data_4077598
_publ_section_title
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 Syntheses and Structures of New Diruthenatetraborane Complexes Exhibiting
 Novel Modes of Coordination for a B2H5Fragment:&#x00A0;
 Phosphine-Complexed [(Cp*Ru)2(\m-H)(&#x2225;-\m-\h4-B2H5)(PR3)] (PR3=
 PMe3, PMe2Ph) and
 Phosphido-Bridgednido-[(Cp*Ru)2(\m-PMe2)(&#x22A5;-\m-\h4-B2H5)]1
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_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5575
_journal_paper_doi               10.1021/om000568g
_journal_volume                  19
_journal_year                    2000
_chemical_formula_analytical     C23H45B2PRu
_chemical_formula_moiety         Cp*2Ru2(PMe3)(H)(B2H5)
_chemical_formula_structural     '[(Cp*Ru)2(mu-H)(PMe3)(B2H5)]'
_chemical_formula_sum            'C23 H45 B2 P Ru2'
_chemical_formula_weight         578.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.392(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.850(2)
_cell_length_b                   17.8490(10)
_cell_length_c                   10.7815(8)
_cell_measurement_reflns_used    omega
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      3
_cell_volume                     2657.5(5)
_computing_cell_refinement       UNICS-III
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       omega-2theta
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4415
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0.02
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_type   no
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.027
_refine_ls_hydrogen_treatment
'H(1)-H(5) and H(Ru) were found by the difference Fourier synthesis and refined isotropically. Methyl hydrogen atoms were idealized.'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.027
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         -0.218
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.6597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0935
_refine_ls_wR_factor_obs         0.0920
_reflns_number_observed          4111
_reflns_number_total             4244
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000568g.cif
_cod_data_source_block           ru2b2p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.6597P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.6597P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4077598