Capturing an unstable C100 fullerene as chloride, C100(1)Cl12, with a nanotubular carbon cage
Maria A. Fritz; Erhard Kemnitz; Sergey I. Troyanov; Chem.Commun. 50 (2014) 14577–; doi:10.1039/C4cc06825D

data_7115962
_publ_section_title
;
 Capturing an unstable C100 fullerene as chloride, C100(1)Cl12, with a
 nanotubular carbon cage
;
_journal_name_full               Chem.Commun.
_journal_page_first              14577
_journal_paper_doi               10.1039/C4cc06825D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C100 Cl22 Sb2'
_chemical_formula_weight         2224.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.422(2)
_cell_length_b                   12.0920(10)
_cell_length_c                   10.0210(10)
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     3760.8(6)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.85507
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28354
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         35.29
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0230(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4391
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                3954
_reflns_number_total             4391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06825d2.cif
_cod_data_source_block           16svsb3
_cod_original_cell_volume        3760.8(5)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7115962