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_4313352
_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)], 1/2 C6 H6
;
_chemical_formula_structural     '[Rh2 (O2CCF3)4(Me2SeO)],1/2C6H6'
_chemical_formula_sum            'C13 H9 F12 O9 Rh2 Se'
_chemical_formula_weight         821.98
_chemical_melting_point          ?
_chemical_name_systematic
;
  Catena-{tetrakis(trifluoroacetato)dirhodium(II,II)-(\m2-
  dimethylselenoxide,-O)},benzene solvate
;
_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                74.657(6)
_cell_angle_beta                 81.996(6)
_cell_angle_gamma                64.516(4)
_cell_formula_units_Z            4
_cell_length_a                   11.288(1)
_cell_length_b                   11.8657(9)
_cell_length_c                   20.040(1)
_cell_measurement_reflns_used    244
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      8.5
_cell_volume                     2335.7(3)
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14743
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    3.109
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   'symmetry-related measurements'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_obs          0.0600
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+29.5855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1779
_refine_ls_wR_factor_obs         0.1662
_reflns_number_observed          6967
_reflns_number_total             7832
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020556i_2.cif
_cod_data_source_block           '[Rh2(O2CCF3)4(Me2SeO)],1/2C6H6_(2)'
_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^)+(0.0918P)^2^+29.5855P] 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^)+(0.0918P)^2^+29.5855P] 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               4313352