Syntheses and Reactivity of Cationic Borane−Ruthenium Complexes [(η5-C5R5)Ru(PMe3)2(η1-BH3·EMe3)][BArf4] (R = H, Me; E = N, P; BArf4= [B{3,5-C6H3(CF3)2}4])
Kawano, Yasuro; Hashiva, Masahiro; Shimoi, Mamoru; Organometallics 25 (2006) 4420–; doi:10.1021/om0604324

data_4074133
_publ_section_title
;
 Syntheses and Reactivity of Cationic Borane&#x2212;Ruthenium Complexes
 [(\h5-C5R5)Ru(PMe3)2(\h1-BH3&#x00B7;EMe3)][BArf4] (R = H, Me; E = N, P;
 BArf4= [B{3,5-C6H3(CF3)2}4])
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4420
_journal_paper_doi               10.1021/om0604324
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C32 H12 B F24, C14 H35 B P3 Ru'
_chemical_formula_sum            'C46 H47 B2 F24 P3 Ru'
_chemical_formula_weight         1271.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 94.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.010(7)
_cell_length_b                   25.638(16)
_cell_length_c                   15.420(9)
_cell_measurement_temperature    153(2)
_cell_volume                     5523(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12591
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.8900
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         12591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_obs          0.0486
_refine_ls_shift/esd_max         -0.131
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.0347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1494
_refine_ls_wR_factor_obs         0.1380
_reflns_number_observed          8951
_reflns_number_total             12591
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om0604324si20060706_100701.cif
_cod_data_source_block           compound4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1715 2011-07-08 13:25:40Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.0347P] 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^)+(0.0950P)^2^+0.0347P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5522.6(54)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4074133