C76Cl34: High Chlorination of the Inherent Chiral Fullerene with a Helical Configuration
Hua Liang; Yuan-Zhi Tan; Ting Zhou; Zhen-Liang Chen; Su-Yuan Xie; Rong-Bin Huang; Lan-Sun Zheng; Inorganic Chemistry 49 (2010) 3089–3091; doi:10.1021/ic902442p

data_4315296
_publ_section_title
;
 C76Cl34: High Chlorination of the Inherent Chiral Fullerene with a
 Helical Configuration
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3089
_journal_page_last               3091
_journal_paper_doi               10.1021/ic902442p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C76 Cl34'
_chemical_formula_weight         2118.06
_chemical_name_common            C76Cl34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.879(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.821(7)
_cell_length_b                   19.569(9)
_cell_length_c                   25.085(12)
_cell_measurement_temperature    273(2)
_cell_volume                     6781(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.1439
_diffrn_reflns_av_sigmaI/netI    0.3287
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24816
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.9201
_exptl_absorpt_correction_T_min  0.7655
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.774
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         12124
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.2119
_refine_ls_R_factor_gt           0.0844
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2864
_reflns_number_gt                4682
_reflns_number_total             12124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902442p_si_002.cif
_cod_data_source_block           p
_cod_database_code               4315296