The First Photocrystallographic Evidence for Light-Induced Metastable Linkage Isomers of Ruthenium Sulfur Dioxide Complexes
Andrey Yu. Kovalevsky; Kimberly A. Bagley; Philip Coppens; Journal of the American Chemical Society 124 (2002) 9241–9248; doi:10.1021/ja026045c

data_4114999
_publ_section_title
;
 The First Photocrystallographic Evidence for Light-Induced Metastable
 Linkage Isomers of Ruthenium Sulfur Dioxide Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9241
_journal_page_last               9248
_journal_paper_doi               10.1021/ja026045c
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'Cl2 H12 N4 O2 Ru S'
_chemical_formula_weight         304.17
_chemical_name_common            trans-[Ru(II)(NH3)4Cl(SO2)]Cl
_chemical_name_systematic
; 
 trans-Tetraamminechloro(sulfur dioxide)ruthenium(II) chloride
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_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                   13.8859(17)
_cell_length_b                   7.2451(9)
_cell_length_c                   9.2462(11)
_cell_measurement_reflns_used    745
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     930.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13678
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_correction_T_min  0.8381
_exptl_absorpt_correction_type   'face-indexed non-empirical'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.024
_refine_diff_density_min         -2.872
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    'ideal NH3 groups'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                1180
_reflns_number_total             1467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026045c_s2_1.cif
_cod_data_source_block           RuSO2Cl_dark
_cod_original_formula_sum        'H12 Cl2 N4 O2 Ru S'
_cod_database_code               4114999