Synthesis, characterization and reactivity studies of electrophilic ruthenium(ii) complexes: a study of H2 activation and labilization.
Naidu, K. S.; Patil, Yogesh P.; Nethaji, Munirathinam; Jagirdar, Balaji R.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13410–13423; doi:10.1039/c4dt00295d

data_7031572
_publ_section_title
;
 Synthesis, characterization and reactivity studies of electrophilic
 ruthenium(ii) complexes: a study of H2 activation and labilization.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13410
_journal_page_last               13423
_journal_paper_doi               10.1039/c4dt00295d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C58 H22 Cl5 F40 O3 P4 Ru2'
_chemical_formula_sum            'C58 H22 Cl5 F40 O3 P4 Ru2'
_chemical_formula_weight         2030.03
_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-97
_cell_angle_alpha                93.202(4)
_cell_angle_beta                 110.568(4)
_cell_angle_gamma                107.691(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3638(10)
_cell_length_b                   15.3727(12)
_cell_length_c                   18.2384(13)
_cell_measurement_reflns_used    968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.2
_cell_volume                     3286.1(4)
_computing_cell_refinement       'bruker smart apex ccd'
_computing_data_collection       'bruker smart apex ccd'
_computing_data_reduction        'bruker saint'
_computing_molecular_graphics    ortep-iii
_computing_publication_material  WinGXv1.80.05
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    shelxs-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'bruker smart apex ccd'
_diffrn_measurement_method       omega
_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    0.0672
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12680
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_correction_T_min  0.7569
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1974
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
The title compound 2 contains two water molecules which are showing high 
thermal vibrations and the two diacetonealcohol in the unit cell which
is believed to be disordered and could not be modelled successfully. 
Therefore, contributions of them wereremoved from the diffraction 
data with the SQUEEZE procedure in PLATON (Spek, 2009).

The electron count of 148 electrons per unit cell could correspond to 
the two water molecules and the two diacetone alcohol molecules in the
unit cell. Hence corresponding to the electron counts in the SQUEEZE 
one water molecule and a diacetone alcohol could be accounted per formula
unit and the molecular formula in the INS file was modified accordingly.

As the squeeze command was used to remove the disordered solvents a void
is created.

;
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         12680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                9734
_reflns_number_total             12680
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt00295d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031571--7031581.cif.
;
_cod_database_code               7031572