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_7031571
_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
'C32 H22 Cl4 F20 O4 P2 Ru2 S3. C2H6SO. 0.5 H2O'
_chemical_formula_sum            'C34 H29 Cl4 F20 O4.5 P2 Ru2 S4'
_chemical_formula_weight         1423.69
_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                96.611(2)
_cell_angle_beta                 109.061(2)
_cell_angle_gamma                111.884(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6961(5)
_cell_length_b                   15.1943(7)
_cell_length_c                   15.9594(7)
_cell_measurement_reflns_used    576
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      1.40
_cell_volume                     2395.1(2)
_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      110(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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42458
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.8390
_exptl_absorpt_correction_T_min  0.7678
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
The water molecule near the solvent DMSO was disordered 
showing a very short contact with the DMSO molecule.
Therefore squeeze was applied and an electron count of 10 per 
unit cell was obtained. This electron count corresponds to one 
water molecule per unit cell i.e. 0.5 H2O per assymetric unit
was accounted.The 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         2.614
_refine_diff_density_min         -1.809
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12145
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+10.9794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                8024
_reflns_number_total             12145
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt00295d2.cif
_cod_data_source_block           1
_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_original_cell_volume        2395.11(18)
_cod_original_formula_sum        'C34 H29 Cl4 F20 O4.50 P2 Ru2 S4'
_cod_database_code               7031571