Synthesis, Structure, and Spectroscopic, Photochemical, Redox, and Catalytic Properties of Ruthenium(II) Isomeric Complexes Containing Dimethyl Sulfoxide, Chloro, and the Dinucleating Bis(2-pyridyl)pyrazole Ligands
Cristina Sens; Montserrat Rodríguez; Isabel Romero; Antoni Llobet; Teodor Parella; Brian Patrick Sullivan; Jordi Benet-Buchholz; Inorganic Chemistry 42 (2003) 2040–2048; doi:10.1021/ic026114o

data_4313398
_publ_contact_author
;
         Dr. Benet-Buchholz, Jordi
         BIS-ZA Strukturforschung X-Ray
         Geb. Q18, Raum 490
         BAYER AG
         D-51368 Leverkusen, Germany
;
_publ_contact_author_email       jordi.benet-buchholz.jb@bayer-ag.de
_publ_contact_author_fax         '049 214 30 50677'
_publ_contact_author_phone       '049 214 30 65852'
_publ_section_title
;
 Synthesis, Structure, and Spectroscopic, Photochemical, Redox, and
 Catalytic Properties of Ruthenium(II) Isomeric Complexes Containing
 Dimethyl Sulfoxide, Chloro, and the Dinucleating Bis(2-pyridyl)pyrazole
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2040
_journal_page_last               2048
_journal_paper_doi               10.1021/ic026114o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C17 H23 Cl2 N4 O3.34 Ru S2'
_chemical_formula_weight         572.84
_chemical_name_common            cis,cis(out)-[RuCl2(Hbpp)(dmso)2]
_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                86.819(6)
_cell_angle_beta                 78.509(7)
_cell_angle_gamma                88.796(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9528(13)
_cell_length_b                   11.4298(19)
_cell_length_c                   12.618(2)
_cell_measurement_temperature    153(2)
_cell_volume                     1122.2(3)
_computing_cell_refinement       'Bruker SAINT program Vers. 5.0'
_computing_data_collection       'Bruker SMART CCD area detector system'
_computing_data_reduction        'Bruker SAINT program Vers. 5.0'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode M18X-HF, MACScience Co.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12761
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.535633
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             579
_exptl_crystal_preparation       tert-butylmethylether
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.572
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4753
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+25.5243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2308
_reflns_number_gt                3363
_reflns_number_total             4753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026114osi20021220_050418_1.cif
_cod_data_source_block           cisclgbg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313398
_diffrn_measurement_method_special_details
;
Fullsphere data collection
in omega at 0.3 deg scan width, three runs with 98, 67 and 67 frames, phi=0 deg
in phi at 0.3 deg scan width, two runs with 1207 frames, omega=-32 deg
;