Light-Induced Metastable Linkage Isomers of Ruthenium Sulfur Dioxide Complexes
Andrey Yu. Kovalevsky; Kimberly A. Bagley; Jacqueline M. Cole; Philip Coppens; Inorganic Chemistry 42 (2003) 140–147; doi:10.1021/ic025997g

data_4312910
_publ_section_title
;
 Light-Induced Metastable Linkage Isomers of Ruthenium Sulfur Dioxide
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              140
_journal_page_last               147
_journal_paper_doi               10.1021/ic025997g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C6 H13 F9 N4 O8 Ru S'
_chemical_formula_weight         573.33
_chemical_melting_point          ?
_chemical_name_common
'trans-[Ru(II)(NH3)4(CF3COO)(SO2)](CF3COO)(CF3COOH) (1/1/1)'
_chemical_name_systematic
; 
 trans-Tetraammine(trifluoroactate)(sulfur dioxide)ruthenium(II) 
 trifluoroacetate trifluoroacetic acid 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 99.918(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4520(3)
_cell_length_b                   27.4390(9)
_cell_length_c                   6.9231(2)
_cell_measurement_reflns_used    562
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      4
_cell_volume                     1768.70(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15694
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.7633
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_crystal_colour            'deep red-brown'
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bricks
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.912
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.623
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.627
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                4934
_reflns_number_total             5159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025997g_s2_8.cif
_cod_data_source_block           ruso2tfa_light
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1768.7(1)
_cod_database_code               4312910