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_4115798
_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 (C18 H12)'
_chemical_formula_structural
;
 [Rh2(O2CCF3)4(\m-\h2(5,6):\h2(10,11)-C18H12)]
;
_chemical_formula_sum            'C26 H12 F12 O8 Rh2'
_chemical_formula_weight         886.18
_chemical_name_systematic
; 
 Catena-poly{[tetrakis(\m-trifluoroacetato-\kO,\kO')
 dirhodium(II,II)](\m-\h2(5,6):\h2(10,11)-1,2-benzanthracene)}
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                89.78(3)
_cell_angle_beta                 74.90(2)
_cell_angle_gamma                75.03(2)
_cell_formula_units_Z            2
_cell_length_a                   9.224(3)
_cell_length_b                   10.546(3)
_cell_length_c                   16.437(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     1487.9(7)
_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  0.0968
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8076
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         3741
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_obs          0.0634
_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^)+(0.0508P)^2^+20.8005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1654
_refine_ls_wR_factor_obs         0.1455
_reflns_number_observed          3086
_reflns_number_total             3741
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja016801z_s1_10.cif
_cod_data_source_block           '[Rh2(O2CCF3)4(C18H12)]_(7b)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+20.8005P] 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^)+(0.0508P)^2^+20.8005P] 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               4115798