Synthesis and Characterization of Highly Water Soluble Ruthenium(II) and Osmium(II) Complexes Bearing Chelating Sulfonated N-Heterocyclic Carbene Ligands
Jantke, Dominik; Cokoja, Mirza; Pöthig, Alexander; Herrmann, Wolfgang A.; Kühn, Fritz E.; Organometallics 32 (2013) 741–; doi:10.1021/om301218k

data_4080035
_publ_section_title
;
 Synthesis and Characterization of Highly Water Soluble Ruthenium(II) and
 Osmium(II) Complexes Bearing Chelating Sulfonated N-Heterocyclic Carbene
 Ligands
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              741
_journal_paper_doi               10.1021/om301218k
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C27 H34 Cl N5 O6 Ru S2, 7(H2 O)'
_chemical_formula_sum            'C27 H48 Cl N5 O13 Ru S2'
_chemical_formula_weight         851.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                117.132(4)
_cell_angle_beta                 98.286(4)
_cell_angle_gamma                105.827(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5606(11)
_cell_length_b                   12.9986(12)
_cell_length_c                   13.2163(12)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.4430
_cell_measurement_theta_min      2.9169
_cell_volume                     1754.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36642
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'clear intense orange-yellow'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0193P)^2^+1.7911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                5626
_reflns_number_total             6561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om301218k_si_002.cif
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               4080035