Photoactivity of Mono- and Dicarbonyl Complexes of Ruthenium(II) Bearing an N,N,S-Donor Ligand: Role of Ancillary Ligands on the Capacity of CO Photorelease
Margarita A. Gonzalez; Samantha J. Carrington; Indranil Chakraborty; Marilyn M. Olmstead; Pradip K. Mascharak; Inorganic Chemistry 52 (2013) 11320–11331; doi:10.1021/ic4016004

data_4336244
_publ_section_title
;
 Photoactivity of Mono- and Dicarbonyl Complexes of Ruthenium(II) Bearing
 an N,N,S-Donor Ligand: Role of Ancillary Ligands on the Capacity of CO
 Photorelease
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11320
_journal_page_last               11331
_journal_paper_doi               10.1021/ic4016004
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C39 H35 Cl2 N4 O8 P Ru S'
_chemical_formula_weight         922.71
_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                79.84(2)
_cell_angle_beta                 84.16(2)
_cell_angle_gamma                70.16(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4409(18)
_cell_length_b                   11.936(2)
_cell_length_c                   16.993(3)
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.4995
_cell_measurement_theta_min      2.206
_cell_volume                     2146.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'Apex2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18828
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_correction_T_min  0.7511
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.629
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0641
_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^)+(0.1011P)^2^+4.8963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2072
_reflns_number_gt                5633
_reflns_number_total             7713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4016004_si_002_3.cif
_cod_data_source_block           5
_cod_original_cell_volume        2146.4(6)
_cod_database_code               4336244