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_7010206
_publ_section_title
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 cis-Di(\m-trifluoroacetate)dirhodium tetracarbonyl: structure and
 chemistry&#x200A;&#x2020;
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_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         'Rh4 (O2 C C F3)4 (C O)4 (O C4 H8)4'
_chemical_formula_structural     '[Rh(\m-O2CCF3)(\m-CO)(THF)]4'
_chemical_formula_sum            'C28 H32 F12 O16 Rh4'
_chemical_formula_weight         1264.18
_chemical_melting_point          ?
_chemical_name_systematic
; 
 Tetrakis((\m-trifluoroacetato-O,O')-(\m-carbonyl)-tetrahydrofuran)-
 tetra-rhodium(I)
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_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 102.636(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.140(1)
_cell_length_b                   22.979(3)
_cell_length_c                   8.786(1)
_cell_measurement_reflns_used    3351
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      54.90
_cell_measurement_theta_min      4.48
_cell_volume                     1997.6(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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       'Bruker SMART CCD'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6257
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7339
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate-shaped
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.865
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2331
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.128
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_obs          0.0514
_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^)+(0.0710P)^2^+11.8501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1462
_refine_ls_wR_factor_obs         0.1259
_reflns_number_observed          1675
_reflns_number_total             2331
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006894m.txt
_cod_data_source_block           '[Rh(O2CCF3)(CO)(THF)]4_(3)'
_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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+11.8501P] 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^)+(0.0710P)^2^+11.8501P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7010206