Stephen Lee; Banglin Chen; Daniel C. Fredrickson; Francis J. DiSalvo; Emil Lobkovsky; Judith A. Adams; Chemistry of Materials  (2003) –; doi:10.1021/cm020651p

data_4000244
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020651p
_journal_year                    2003
_chemical_formula_sum            'C80 H50 I16'
_chemical_formula_weight         3041.60
_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
_cell_angle_alpha                79.649(2)
_cell_angle_beta                 82.653(2)
_cell_angle_gamma                76.305(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5263(11)
_cell_length_b                   13.6606(12)
_cell_length_c                   22.886(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4025.7(6)
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'Bruker 1K CCD'
_diffrn_measurement_method       '0.3 deg. omega scan'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28514
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    6.192
_exptl_absorpt_correction_T_max  0.8862
_exptl_absorpt_correction_T_min  0.082452
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         15974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.273
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                11082
_reflns_number_total             15974
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000244