Electronic Structures of Ruthenium and Osmium Complexes of 9,10-Phenanthrenequinone
Manas Kumar Biswas; Sarat Chandra Patra; Amarendra Nath Maity; Shyue-Chu Ke; Nirmal Das Adhikary; Prasanta Ghosh; Inorganic Chemistry 51 (2012) 6687–6699; doi:10.1021/ic300327x

data_4329479
_publ_section_title
;
 Electronic Structures of Ruthenium and Osmium Complexes of
 9,10-Phenanthrenequinone
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6687
_journal_page_last               6699
_journal_paper_doi               10.1021/ic300327x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C58 H46 Cl O3 P2 Ru'
_chemical_formula_weight         989.41
_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                 90.107(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4539(3)
_cell_length_b                   29.3592(8)
_cell_length_c                   15.5500(4)
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.39
_cell_volume                     4772.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            62701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       Parallelopiped
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+10.0700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                6825
_reflns_number_total             8415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300327x_si_002_2.cif
_cod_data_source_block           2toluene
_cod_database_code               4329479