Synthesis and Dehydrative Condensation of Monomeric Hydroxoruthenium Complexes with Hydrotris(3,5-diisopropylpyrazolyl)borate Ligand, TpiPr2Ru(L2)-OH (L2= dppe, bipy)
Munetaka Akita; Yoshiaki Takahashi; Shiro Hikichi; Yoshihiko Moro-oka; Inorganic Chemistry 40 (2001) 169–172; doi:10.1021/ic000520v

data_4319114
_publ_section_title
;
 Synthesis and Dehydrative Condensation of Monomeric Hydroxoruthenium
 Complexes with Hydrotris(3,5-diisopropylpyrazolyl)borate Ligand,
 TpiPr2Ru(L2)-OH (L2= dppe, bipy)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              169
_journal_page_last               172
_journal_paper_doi               10.1021/ic000520v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C66 H97.5 B N6 O4 P2 Ru'
_chemical_formula_weight         1212.82
_chemical_name_common            'compound 2a'
_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
_cell_angle_alpha                91.895(15)
_cell_angle_beta                 103.815(14)
_cell_angle_gamma                82.14(2)
_cell_formula_units_Z            2
_cell_length_a                   12.919(2)
_cell_length_b                   21.544(5)
_cell_length_c                   12.6178(15)
_cell_measurement_temperature    213(2)
_cell_volume                     3378.2(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9353
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.328
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1293
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.752
_refine_ls_goodness_of_fit_obs   1.772
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.752
_refine_ls_restrained_S_obs      1.772
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_obs          0.0732
_refine_ls_shift/esd_max         0.785
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2105
_refine_ls_wR_factor_obs         0.2009
_reflns_number_observed          8503
_reflns_number_total             9353
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000520v_1.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C66 H97.50 B N6 O4 P2 Ru'
_cod_database_code               4319114