The First Coordination Complexes of Selenones: A Structural Comparison with Complexes of Sulfones
Evgeny V. Dikarev; Renee Y. Becker; Eric Block; Zhixing Shan; R. Curtis Haltiwanger; Marina A. Petrukhina; Inorganic Chemistry 42 (2003) 7098–7105; doi:10.1021/ic0302130

data_4312370
_publ_section_title
;
 The First Coordination Complexes of Selenones: A Structural Comparison
 with Complexes of Sulfones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7098
_journal_page_last               7105
_journal_paper_doi               10.1021/ic0302130
_journal_volume                  42
_journal_year                    2003
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety         '[Rh2 (O2 C C F3)4 ((C H3)2 S O2)]'
_chemical_formula_structural     Rh2(O2CCF3)4(Me2SO2)
_chemical_formula_sum            'C10 H6 F12 O10 Rh2 S'
_chemical_formula_weight         752.03
_chemical_name_systematic
;
  Catena-(tetrakis(mu2-trifluoroacetateo-O,O')-(mu2-dimethyl sulfone-O,O')
  -di-rhodium(II,II))
;
_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                103.70(2)
_cell_angle_beta                 102.63(2)
_cell_angle_gamma                106.55(1)
_cell_formula_units_Z            2
_cell_length_a                   9.062(2)
_cell_length_b                   9.681(1)
_cell_length_c                   13.244(2)
_cell_measurement_reflns_used    241
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      6.85
_cell_volume                     1029.7(4)
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5575
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_obs          0.0413
_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^)+(0.0500P)^2^+7.9804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1060
_refine_ls_wR_factor_obs         0.1036
_reflns_number_observed          2503
_reflns_number_total             2602
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0302130_2.cif
_cod_data_source_block           '[Rh2(O2CCF3)4(Me2SO2)]_(1a)'
_cod_depositor_comments
;
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^)+(0.0500P)^2^+7.9804P] 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^)+(0.0500P)^2^+7.9804P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1029.7(3)
_cod_database_code               4312370