Synthesis, Characterization, and Electrochemistry of Diruthenium(III,II) and Monoruthenium(III) Complexes Containing Pyridyl-Substituted 2-Anilinopyridinate Ligands
Kadish, Karl M.; Nguyen, Minh; Van Caemelbecke, Eric; Bear, John L.; Inorganic Chemistry 45 (2006) 5996–6003; doi:10.1021/ic060267k

data_4332347
_publ_section_title
;
 Synthesis, Characterization, and Electrochemistry of Diruthenium(III,II)
 and Monoruthenium(III) Complexes Containing Pyridyl-Substituted
 2-Anilinopyridinate Ligands
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5996
_journal_page_last               6003
_journal_paper_doi               10.1021/ic060267k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C48 H44 N8 Cl Ru2, 2 C3 H6 O'
_chemical_formula_sum            'C54 H56 Cl N8 O2 Ru2'
_chemical_formula_weight         1086.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.805(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8481(6)
_cell_length_b                   25.2854(15)
_cell_length_c                   18.7165(11)
_cell_measurement_reflns_used    5172
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      1.37
_cell_volume                     5025.3(5)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23302
_diffrn_reflns_theta_full        23.52
_diffrn_reflns_theta_max         23.52
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.7685
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark green'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00012(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.240
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+9.3154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                5203
_reflns_number_total             7645
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic060267ksup1.cif
_cod_data_source_block           k898
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C54 H56 N8 O2 Cl Ru2'
_cod_database_code               4332347