Electrochemical and Spectroscopic Characterization of a Series of Mixed-Ligand Diruthenium Compounds
Karl M. Kadish; Rachel Garcia; Tuan Phan; Julien Wellhoff; Eric Van Caemelbecke; John L. Bear; Inorganic Chemistry 47 (2008) 11423–11428; doi:10.1021/ic8017369

data_4306816
_publ_section_title
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Electrochemical and Spectroscopic Characterization of a Series of
Mixed-Ligand Diruthenium Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11423
_journal_page_last               11428
_journal_paper_doi               10.1021/ic8017369
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C29 H28 N4 O5 F2 Cl Ru2, C3 H6 O'
_chemical_formula_sum            'C32 H34 Cl F2 N4 O6 Ru2'
_chemical_formula_weight         846.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.186(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.6666(12)
_cell_length_b                   14.0414(8)
_cell_length_c                   25.4874(15)
_cell_measurement_reflns_used    6146
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      1.80
_cell_volume                     6823.6(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15805
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.8832
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark blue-green'
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.000009(17)
_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   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.181
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+45.9109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                3316
_reflns_number_total             5307
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic8017369_si_002.cif
_cod_data_source_block           k780
_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 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C32 H34 N4 O6 F2 Cl Ru2'
_cod_database_code               4306816