Studies of Tetrakis(trifluoroacetate) Dirhodium. 2.†A Pi Complex of Hexamethylbenzene with Tetrakis(trifluoroacetate) Dirhodium(II,II)
Cotton, F. Albert; Dikarev, Evgeny V.; Stiriba, Salah-Eddine; Organometallics 18 (1999) 2724–; doi:10.1021/om9901933

data_4077788
_publ_section_title
;
 Studies of Tetrakis(trifluoroacetate) Dirhodium. 2.&#x2020;A Pi Complex
 of Hexamethylbenzene with Tetrakis(trifluoroacetate) Dirhodium(II,II)
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2724
_journal_paper_doi               10.1021/om9901933
_journal_volume                  18
_journal_year                    1999
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety         '[Rh2 (O2 C C F3)4 (C6 (C H3)6)]'
_chemical_formula_structural     '[Rh2(O2CCF3)4,C6Me6]'
_chemical_formula_sum            'C20 H18 F12 O8 Rh2'
_chemical_formula_weight         820.16
_chemical_melting_point          ?
_chemical_name_systematic
; 
 catena-Poly{[tetrakis(\m-trifluoroacetato-\kO,\kO')dirhodium(II,II)]-
 -\m-\h2-hexamethylbenzene}
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                70.26(3)
_cell_angle_beta                 73.05(3)
_cell_angle_gamma                85.65(4)
_cell_formula_units_Z            1
_cell_length_a                   8.279(1)
_cell_length_b                   8.790(4)
_cell_length_c                   9.874(3)
_cell_measurement_reflns_used    248
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      6.85
_cell_volume                     646.7(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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3254
_diffrn_reflns_theta_max         22.60
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            greenish-brown
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment    allref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1638
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.127
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_obs          0.0380
_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^)+(0.0434P)^2^+3.7773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0999
_refine_ls_wR_factor_obs         0.0957
_reflns_number_observed          1542
_reflns_number_total             1638
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om9901933.cif
_cod_data_source_block           '[Rh2(O2CCF3)4,C6Me6]'
_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 1715 2011-07-08 13:25:40Z 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^)+(0.0434P)^2^+3.7773P] 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^)+(0.0434P)^2^+3.7773P] 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               4077788