Evaluation of energies of isomeric SO2 complexesElectronic supplementary information (ESI) available: DFT geometry optimized structures of isomeric RuCl(CO)(PMe3)2HSO2. See http://www.rsc.org/suppdata/nj/b2/b212025a/
Marchenko, Alexei V.; Vedernikov, Andrei N.; Huffman, John C.; Caulton, Kenneth G.; New Journal of Chemistry 27 (2003) 680–; doi:10.1039/b212025a

data_7050522
_publ_section_title
;
 Evaluation of energies of isomeric SO2 complexesElectronic
 supplementary information (ESI) available: DFT geometry optimized
 structures of isomeric RuCl(CO)(PMe3)2HSO2. See
 http://www.rsc.org/suppdata/nj/b2/b212025a/
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              680
_journal_paper_doi               10.1039/b212025a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C19 H43 Cl O3 P2 Ru S'
_chemical_formula_weight         550.05
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.693(4)
_cell_length_b                   8.7000(17)
_cell_length_c                   15.410(3)
_cell_measurement_reflns_used    3833
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.58
_cell_volume                     2538.7(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XMView; WMView; local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      112(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
'   0.30 degree frames measured for   3.16 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14166
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0.000(1)
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.8948
_exptl_absorpt_correction_T_min  0.7976
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cleaved plate'
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.0000P] where 
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                3039
_reflns_number_total             3686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212025a.txt
_cod_data_source_block           MSC01091
_cod_original_cell_volume        2538.7(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050522