Small Organoselenium Molecules. 1. Dimethyl Selenoxide: Structure, Complexation, and Gas-Phase Transformation
Evgeny V. Dikarev; Marina A. Petrukhina; Xiaojie Li; Eric Block; Inorganic Chemistry 42 (2003) 1966–1972; doi:10.1021/ic020556i

data_4313353
_publ_section_title
;
 Small Organoselenium Molecules. 1. Dimethyl Selenoxide: Structure,
 Complexation, and Gas-Phase Transformation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1966
_journal_page_last               1972
_journal_paper_doi               10.1021/ic020556i
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety
;
  [Rh2 (O2 C2 F3)4] ((C H3)2 Se O)2
;
_chemical_formula_structural     '[Rh2(O2CCF3)4](Me2SeO)2'
_chemical_formula_sum            'C12 H12 F12 O10 Rh2 Se2'
_chemical_formula_weight         907.96
_chemical_melting_point          ?
_chemical_name_systematic
;
  Tetrakis(trifluoroacetato)dirhodium(II,II)-bis
  (\n1-dimethylselenoxide,-O)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                84.477(3)
_cell_angle_beta                 88.52(1)
_cell_angle_gamma                87.51(1)
_cell_formula_units_Z            2
_cell_length_a                   8.5443(9)
_cell_length_b                   9.761(3)
_cell_length_c                   14.603(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      4.0
_cell_volume                     1210.8(5)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL V.5 (Siemens, 1994)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7496
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    4.507
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   'symmetry-related measurements'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_obs          0.0497
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+21.9286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1398
_refine_ls_wR_factor_obs         0.1246
_reflns_number_observed          3552
_reflns_number_total             4031
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020556i_3.cif
_cod_data_source_block           Rh2(O2CCF3)4(Me2SeO)2_(3)
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+21.9286P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+21.9286P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4313353