An Entrant of Smaller Fullerene: C56 Captured by Chlorines and Aligned in Linear Chains
Yuan-Zhi Tan; Xiao Han; Xin Wu; Ye-Yong Meng; Feng Zhu; Zhuo-Zhen Qian; Zhao-Jiang Liao; Ming-Hui Chen; Xin Lu; Su-Yuan Xie; Rong-Bin Huang; Lan-Sun Zheng; Journal of the American Chemical Society 130 (2008) 15240–15241; doi:10.1021/ja806352v

data_4108693
_publ_contact_author             'Xie Suyuan'
_publ_contact_author_email       syxie@xmu.edu.cn
_publ_contact_author_fax         86-592-2183047
_publ_contact_author_phone       86-592-2185191
_publ_section_title
;
 An Entrant of Smaller Fullerene: C56 Captured by Chlorines and Aligned in
 Linear Chains
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15240
_journal_page_last               15241
_journal_paper_doi               10.1021/ja806352v
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C56 Cl10'
_chemical_formula_weight         1027.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7599(13)
_cell_length_b                   13.4186(9)
_cell_length_c                   13.8694(8)
_cell_measurement_reflns_used    1810
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3.04
_cell_volume                     3491.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6065
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.9048
_exptl_absorpt_correction_T_min  0.8759
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2.01 (Bruker AXS, 1999)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1160
_reflns_number_total             1810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja806352v_si_002.cif
_cod_data_source_block           p
_cod_database_code               4108693