The first structural confirmation of a C/102 fullerene as C'102Cl/20 containing a non-IPR carbon cage
Shangfeng Yang; Tao Wei; Song Wang; Daria V. Ignat'eva; Erhard Kemnitz; Sergey I. Troyanov; Chem.Commun. 49 (2013) 7944–; doi:10.1039/c3cc44386h

data_7109695
_publ_section_title
;
 The first structural confirmation of a C/102 fullerene as C'102Cl/20
 containing a non-IPR carbon cage
;
_journal_name_full               Chem.Commun.
_journal_page_first              7944
_journal_paper_doi               10.1039/c3cc44386h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C102 Cl20'
_chemical_formula_weight         1934.02
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4650(10)
_cell_length_b                   29.395(3)
_cell_length_c                   21.868(2)
_cell_measurement_reflns_used    25000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     6620.1(11)
_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 0.952
_diffrn_measured_fraction_theta_max 0.942
_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     0.88561
_diffrn_reflns_av_R_equivalents  0.4478
_diffrn_reflns_av_sigmaI/netI    0.3391
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70906
_diffrn_reflns_theta_full        31.77
_diffrn_reflns_theta_max         33.61
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       3069(39)
_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   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         12743
_refine_ls_number_restraints     203
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.1625
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3811
_refine_ls_wR_factor_ref         0.4109
_reflns_number_gt                6263
_reflns_number_total             12743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44386h.txt
_cod_data_source_block           test
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109695