Soluble Chlorofullerenes C~60~Cl~2,4,6,8,10~. Synthesis, Purification, Compositional Analysis, Stability, and Experimental/Theoretical Structure Elucidation, Including the X-ray Structure of C~1~-C~60~Cl~10~
Igor V. Kuvychko; Alexey V. Streletskii; Natalia B. Shustova; Konrad Seppelt; Thomas Drewello; Alexey A. Popov; Steven H. Strauss; Olga V. Boltalina; Journal of the American Chemical Society 132 (2010) 6443–6462; doi:10.1021/ja1005256

data_4102388
_publ_contact_author_address
; Department of Chemistry
  Colorado State University
  Fort Collins, Colorado 80523
  USA
;
_publ_contact_author_email       steven.strauss@colostate.edu
_publ_contact_author_fax         970-491-1801
_publ_contact_author_name        'Steven H. Strauss'
_publ_contact_author_phone       970-491-5104
_publ_section_title
;
 Soluble Chlorofullerenes C~60~Cl~2,4,6,8,10~. Synthesis, Purification,
 Compositional Analysis, Stability, and Experimental/Theoretical Structure
 Elucidation, Including the X-ray Structure of C~1~-C~60~Cl~10~
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6443
_journal_page_last               6462
_journal_paper_doi               10.1021/ja1005256
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C60 Cl6'
_chemical_formula_sum            'C120 Cl12'
_chemical_formula_weight         1866.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   19.639(9)
_cell_length_b                   17.258(10)
_cell_length_c                   40.11(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.
_cell_measurement_theta_min      2.
_cell_volume                     13594(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Bruker_CCD
_diffrn_measurement_method       omega_scan
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            115664
_diffrn_reflns_theta_full        23.02
_diffrn_reflns_theta_max         23.02
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker_2000_NT_Software_Reference_Manual
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7392
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         9402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+86.8717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2295
_reflns_number_gt                7812
_reflns_number_total             9402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1005256_si_001.cif
_cod_data_source_block           c60cl6
_cod_original_sg_symbol_H-M      'P b c a '
_cod_database_code               4102388