Strong Interfullerene Electronic Communication in a Bisfullerene-Hexarhodium Sandwich Complex
Kwangyeol Lee; Yoon Jeong Choi; Youn-Jaung Cho; Chang Yeon Lee; Hyunjoon Song; Chang Hoon Lee; Yoon Sup Lee; Joon T. Park; Journal of the American Chemical Society 126 (2004) 9837–9844; doi:10.1021/ja047290u

data_4112816
_publ_section_title
;
 Strong Interfullerene Electronic Communication in a
 Bisfullerene-Hexarhodium Sandwich Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9837
_journal_page_last               9844
_journal_paper_doi               10.1021/ja047290u
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C133 H58 N2 O7 P4 Rh6'
_chemical_formula_weight         2537.15
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                95.6250(10)
_cell_angle_beta                 96.9390(10)
_cell_angle_gamma                111.3100(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6778(3)
_cell_length_b                   20.0354(4)
_cell_length_c                   20.3356(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5465.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0860
_diffrn_reflns_av_sigmaI/netI    0.1438
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20146
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.003
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             2512
_refine_diff_density_max         2.821
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.300
_refine_ls_extinction_coef       0.00070(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         12924
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1963P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2858
_refine_ls_wR_factor_ref         0.3354
_reflns_number_gt                7035
_reflns_number_total             12924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047290usi20040510_123828.cif
_cod_data_source_block           tep
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1963P)^2^+0.0000P] 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^)+(0.1963P)^2^+0.0000P] 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        5465.00(19)
_cod_database_code               4112816