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_4112815
_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            'C119 H44 O9 P4 Rh6'
_chemical_formula_weight         2358.88
_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                85.07(3)
_cell_angle_beta                 83.43(3)
_cell_angle_gamma                73.24(3)
_cell_formula_units_Z            4
_cell_length_a                   15.499(3)
_cell_length_b                   19.415(4)
_cell_length_c                   33.223(7)
_cell_measurement_temperature    293(2)
_cell_volume                     9495(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.1894
_diffrn_reflns_av_sigmaI/netI    0.3945
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32181
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.149
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             4640
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         19943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.2764
_refine_ls_R_factor_gt           0.1036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2965
_reflns_number_gt                6844
_reflns_number_total             19943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047290usi20040510_123808.cif
_cod_data_source_block           ts
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0903P)^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^)+(0.0903P)^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        9495(3)
_cod_database_code               4112815