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_4312369
_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_moiety
'[Rh2 (O2 C C F3)4 ((C6 H5)2 Se O2)], (C2 H4 Cl2)'
_chemical_formula_sum            'C22 H14 Cl2 F12 O10 Rh2 Se'
_chemical_formula_weight         1022.01
_chemical_melting_point          ?
_chemical_name_systematic
;
  catena-{tetrakis(mu2-trifluoroacetato-O,O')-(mu2-diphenyl selenone-O,O')]-
  di-rhodium(II,II)},1,2-dichloroethane 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-97
_cell_angle_alpha                108.9900(10)
_cell_angle_beta                 97.7230(10)
_cell_angle_gamma                117.0250(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8427(7)
_cell_length_b                   12.9521(8)
_cell_length_c                   13.2926(8)
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.19
_cell_volume                     1618.16(17)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       '0.3 deg wide \w exposures'
_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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14100
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_T_max  0.7760
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7268
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+3.9926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                6678
_reflns_number_total             7268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0302130_1.cif
_cod_data_source_block           '[Rh2(O2CCF3)4(Ph2SeO2)],(C2H4Cl2)_(4a')'
_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 
;
_cod_database_code               4312369