Disclosure of the Elusive C2v-C72 Carbon Cage
Karolin Ziegler; Andreas Mueller; Konstantin Yu. Amsharov; Martin Jansen; Journal of the American Chemical Society 132 (2010) 17099–17101; doi:10.1021/ja108470p

data_4103651
_publ_contact_author_address
;
Chemistry
Max Planck Institute for Solid state research
Heisenbergstrasse 1
Stuttgart
GERMANY
;
_publ_contact_author_name        'Prof. Martin Jansen'
_publ_section_title
;
 Disclosure of the Elusive C2v-C72 Carbon Cage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17099
_journal_page_last               17101
_journal_paper_doi               10.1021/ja108470p
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C72Cl4 CS2'
_chemical_formula_sum            'C73 Cl4 S2'
_chemical_formula_weight         1082.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.376(6)
_cell_length_b                   16.900(5)
_cell_length_c                   10.960(3)
_cell_measurement_reflns_used    3758
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.41
_cell_volume                     3774.1(19)
_computing_cell_refinement       'SAINT32 (Bruker AXS, 2006)'
_computing_data_collection       'Brukersuite (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT32 (Bruker AXS, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \wscans
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24701
_diffrn_reflns_theta_full        24.17
_diffrn_reflns_theta_max         24.17
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.9085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G.M. Sheldrick, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         3138
_refine_ls_number_restraints     648
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.009
_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          0.2529
_refine_ls_wR_factor_ref         0.2761
_reflns_number_gt                2392
_reflns_number_total             3138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108470p_si_001.cif
_cod_data_source_block           ams58
_cod_original_cell_volume        3774(2)
_cod_database_code               4103651