Using Structures Formed by Dirhodium Tetra(trifluoroacetate) with Polycyclic Aromatic Hydrocarbons to Prospect for Maximum π-Electron Density: Hückel Calculations Get It Right
F. Albert Cotton; Evgeny V. Dikarev; Marina A. Petrukhina; Journal of the American Chemical Society 123 (2001) 11655–11663; doi:10.1021/ja016801z

data_4115790
_publ_section_title
;
 Using Structures Formed by Dirhodium Tetra(trifluoroacetate) with
 Polycyclic Aromatic Hydrocarbons to Prospect for Maximum \p-Electron
 Density: H\"uckel Calculations Get It Right
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11655
_journal_page_last               11663
_journal_paper_doi               10.1021/ja016801z
_journal_volume                  123
_journal_year                    2001
_chemical_compound_source        synthesized
_chemical_formula_moiety         'Rh2 (O2 C C F3)4 (C12 H8)'
_chemical_formula_structural
;
 [Rh2(O2CCF3)4(\m-\h2(1,2):\h2(4,5)-C12H8)]
;
_chemical_formula_sum            'C20 H8 F12 O8 Rh2'
_chemical_formula_weight         810.08
_chemical_name_systematic
; 
 Catena-poly{[tetrakis(\m-trifluoroacetato-\kO,\kO')
 dirhodium(II,II)](\m-\h2(1,2):\h2(4,5)-acenaphthylene)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.287(7)
_cell_length_b                   17.509(4)
_cell_length_c                   12.606(3)
_cell_measurement_reflns_used    209
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      4.0
_cell_volume                     2486.2(17)
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9346
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.966
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    'refined ethylenic hydrogens'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         3911
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.157
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_obs          0.0671
_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^)+(0.0631P)^2^+54.4828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1937
_refine_ls_wR_factor_obs         0.1580
_reflns_number_observed          3224
_reflns_number_total             3911
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja016801z_s1_02.cif
_cod_data_source_block           '[Rh2(O2CCF3)4(C12H8)]_(1b)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+54.4828P] 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^)+(0.0631P)^2^+54.4828P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2486(2)
_cod_database_code               4115790