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_4312905
_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            'B Cl F4 H12 N4 O2 Ru S'
_chemical_formula_weight         355.53
_chemical_melting_point          ?
_chemical_name_common            trans-[Ru(II)(NH3)4(Cl)(SO2)](BF4)
_chemical_name_systematic
; 
 trans-Tetraamminechloro(sulfur dioxide)ruthenium(II) tetrafluoroborate 
;
_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     Patterson
_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                   10.117(3)
_cell_length_b                   7.746(3)
_cell_length_c                   13.282(3)
_cell_measurement_reflns_used    662
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      4
_cell_volume                     1040.9(6)
_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 0.714
_diffrn_measured_fraction_theta_max 0.714
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3664
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.7878
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bricks
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    'idealized CH3 groups'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                909
_reflns_number_total             1154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025997g_s2_3.cif
_cod_data_source_block           ruso2clbf4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        1040.8(5)
_cod_original_formula_sum        'H12 B Cl F4 N4 O2 Ru S'
_cod_database_code               4312905