Bulk material vs. single crystal: powder diffraction to the rescue.
Dikarev, Evgeny V.; Chernyshev, Vladimir V.; Shpanchenko, Roman V.; Filatov, Alexander S.; Petrukhina, Marina A.; Dalton transactions (Cambridge, England : 2003)  (2004) 4120–4123; doi:10.1039/b412701n

data_7014254
_publ_section_title
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 Bulk material vs. single crystal: powder diffraction to the rescue.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4120
_journal_page_last               4123
_journal_paper_doi               10.1039/b412701n
_journal_year                    2004
_chemical_compound_source        synthesized
_chemical_formula_moiety
;
[Rh2 (O2 C2 F3)4 (C6 H5)2 Si (C5 H4 N)2]
;
_chemical_formula_structural
;
[Rh2(O2CCF3)4(mu2-(C6H5)2Si(C5H4N)-N,N')]
;
_chemical_formula_sum            'C30 H18 F12 N2 O8 Rh2 Si'
_chemical_formula_weight         996.37
_chemical_melting_point          ?
_chemical_name_common
;
Catena-(tetrakis(mu-trifluoroacetato-O,O')dirhodium(II,II)--
bis(4'-pyridyl)diphenylsilane)
;
_chemical_name_systematic
;
Catena-[tetrakis(mu-trifluoroacetato-O,O')dirhodium(II,II)-
-bis(4'-pyridyl)diphenylsilane]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.90(4)
_cell_angle_beta                 110.96(6)
_cell_angle_gamma                101.17(4)
_cell_formula_units_Z            2
_cell_length_a                   11.983(5)
_cell_length_b                   12.272(6)
_cell_length_c                   14.846(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1839(2)
_computing_cell_refinement       'WinXPow v.1.1 (STOE&Cie GmbH 2001)'
_computing_data_collection       'WinXPow v.1.1 (STOE&Cie GmbH 2001)'
_computing_data_reduction        'WinXPow v.1.1 (STOE&Cie GmbH 2001)'
_computing_molecular_graphics    'PLUTON92 (Spek, 1992)'
_computing_publication_material
;
MRIA, SHELXL97 (Sheldrick, 1997), PARST (Nardelli, 1983)
;
_computing_structure_refinement  MRIA
_computing_structure_solution    'MRIA (Chernyshev & Zlokazov, 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe STADI-P'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_source         'fine-focus X-ray sealed tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    8.594
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_F_000             976
_pd_char_colour                  'dark pink'
_pd_instr_location
;
Department of Chemistry, Moscow State University
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        64.38
_pd_meas_2theta_range_min        4.00
_pd_meas_number_of_points        6039
_pd_meas_scan_method             step
_pd_prep_temperature             323
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        64.38
_pd_proc_2theta_range_min        6
_pd_proc_ls_background_function
;
Chebyshev polynomial up to the 5th order
;
_pd_proc_ls_pref_orient_corr
;
Symmetrized harmonics expansion up to the 4th order (Ahtee et al., 1989;
Jarvinen, 1993)
;
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_prof_R_factor        0.052
_pd_proc_ls_prof_wR_expected     0.049
_pd_proc_ls_prof_wR_factor       0.069
_pd_proc_wavelength              1.5406
_pd_spec_mounting
'  pressed as a thin layer in the specimen holder of the camera'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              3
_pd_spec_size_equat              3
_pd_spec_size_thick              0.5
_refine_diff_density_max         0.9
_refine_diff_density_min         -0.7
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    36
_refine_ls_number_parameters     207
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      1.40
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b412701n.txt
_cod_data_source_block           '[Rh2(O2CCF3)4(mu2-(C6H5)2Si(C5H4N)-N,N')]_(4)'
_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 
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_cod_original_cell_volume        1839.2(16)
_cod_database_code               7014254