New Cationic and Neutral Ru(II)- and Os(II)-dmso carbonyl Compounds
Ioannis Bratsos; Simone Calmo; Ennio Zangrando; Gabriele Balducci; Enzo Alessio; Inorganic Chemistry 52 (2013) 12120–12130; doi:10.1021/ic401940z

data_4336469
_publ_section_title
;
 New Cationic and Neutral Ru(II)- and Os(II)-dmso carbonyl Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12120
_journal_page_last               12130
_journal_paper_doi               10.1021/ic401940z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C7 H18 Cl2 O4 Os S3'
_chemical_formula_sum            'C7 H18 Cl2 O4 Os S3'
_chemical_formula_weight         523.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   19.6180(12)
_cell_length_b                   19.6180(12)
_cell_length_c                   16.4140(10)
_cell_measurement_temperature    293(2)
_cell_volume                     6317.2(7)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius, Supergui'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx Version 2013.2 (Farrugia, 2012)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23480
_diffrn_reflns_theta_full        63.97
_diffrn_reflns_theta_max         63.97
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    22.098
_exptl_absorpt_correction_T_max  0.0047
_exptl_absorpt_correction_T_min  0.0024
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_description       needle
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.187
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                1834
_reflns_number_total             2524
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic401940z_si_002_4.cif
_cod_data_source_block           comp19
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4336469