Supramolecular Organization of C60into Linear Columns of Five-Fold, Z-Shaped Strands
Atwood, Jerry L.; Barbour, Leonard J.; Raston, Colin L.; Crystal Growth & Design 2 (2002) 3–; doi:10.1021/cg0155494

data_4505770
_publ_section_title
;
 Supramolecular Organization of C60into Linear Columns of Five-Fold,
 Z-Shaped Strands
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3
_journal_paper_doi               10.1021/cg0155494
_journal_volume                  2
_journal_year                    2002
_chemical_formula_sum            'C454 H136 O20'
_chemical_formula_weight         5909.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.038(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7389(17)
_cell_length_b                   37.858(3)
_cell_length_c                   31.463(3)
_cell_measurement_temperature    173(2)
_cell_volume                     24703(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81378
_diffrn_reflns_theta_full        49.50
_diffrn_reflns_theta_max         49.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.8627
_exptl_absorpt_correction_T_min  0.8039
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.699
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.308
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3373
_refine_ls_number_reflns         24276
_refine_ls_number_restraints     3784
_refine_ls_restrained_S_all      3.492
_refine_ls_R_factor_all          0.2153
_refine_ls_R_factor_gt           0.2086
_refine_ls_shift/su_max          0.545
_refine_ls_shift/su_mean         0.102
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5569
_refine_ls_wR_factor_ref         0.5718
_reflns_number_gt                22873
_reflns_number_total             24276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0155494_s1.cif
_cod_data_source_block           e:\xray\bruker\publish\bcu\ful
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4505770