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_4336242
_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_moiety         'C36 H29 Cl N2 O P Ru S, B F4, H2 O'
_chemical_formula_sum            'C36 H31 B Cl F4 N2 O2 P Ru S'
_chemical_formula_weight         809.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.824(2)
_cell_length_b                   15.179(3)
_cell_length_c                   23.333(6)
_cell_measurement_reflns_used    9586
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2.5
_cell_volume                     3479.4(13)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            55481
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         11589
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+3.4953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                11125
_reflns_number_total             11589
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic4016004_si_002_1.cif
_cod_data_source_block           2
_cod_database_code               4336242