cis-Di(μ-trifluoroacetate)dirhodium tetracarbonyl: structure and chemistry †
Cotton, F. Albert; Dikarev, Evgeny V.; Petrukhina, Marina A.; Journal of the Chemical Society, Dalton Transactions  (2000) 4241–; doi:10.1039/b006894m

data_7010207
_publ_section_title
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 cis-Di(\m-trifluoroacetate)dirhodium tetracarbonyl: structure and
 chemistry&#x200A;&#x2020;
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4241
_journal_paper_doi               10.1039/b006894m
_journal_year                    2000
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety         'Rh2 (O2 C C F3)2 (C8 H12)2'
_chemical_formula_structural     Rh2(O2CCF3)2(\n4-1,5-cod)2
_chemical_formula_sum            'C20 H24 F6 O4 Rh2'
_chemical_formula_weight         648.21
_chemical_melting_point          ?
_chemical_name_systematic
; 
 Bis(\m-trifluoroacetato-O,O')-bis(\n4-cyclo-octa-1,5-diene)-
 di-rhodium(I)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.3351(9)
_cell_length_b                   16.5713(5)
_cell_length_c                   29.009(2)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     8814.0(8)
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34582
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    'refined on alkene C atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_obs          0.0361
_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^)+(0.0366P)^2^+42.8251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0906
_refine_ls_wR_factor_obs         0.0847
_reflns_number_observed          5225
_reflns_number_total             5731
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006894m.txt
_cod_data_source_block           Rh2(O2CCF3)2(1,5-cod)2_(4)
_cod_depositor_comments
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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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+42.8251P] 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^)+(0.0366P)^2^+42.8251P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               7010207