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_4313351
_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_formula_moiety
;
  [Rh2 (O2 C2 F3)4 (Se (C H3)2)]
;
_chemical_formula_sum            'C10 H6 F12 O8 Rh2 Se'
_chemical_formula_weight         766.93
_chemical_melting_point          ?
_chemical_name_systematic
;
  Catena-{tetrakis(trifluoroacetato)dirhodium(II,II)-
  -(\m2-dimethylselenide)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.09(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.736(5)
_cell_length_b                   8.522(5)
_cell_length_c                   18.085(2)
_cell_measurement_reflns_used    238
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      6.5
_cell_volume                     2116.6(15)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  '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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7563
_diffrn_reflns_theta_full        22.67
_diffrn_reflns_theta_max         22.67
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    3.418
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   'symmetry-related measurements'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2635
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+175.9405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2350
_reflns_number_gt                2358
_reflns_number_total             2635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020556i_1.cif
_cod_data_source_block           '[Rh2(O2CCF3)4(SeMe2)]_(5)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z 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 

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 
;
_cod_original_cell_volume        2117(2)
_cod_database_code               4313351