Capturing C84 Isomers as Chlorides and Pentafluoroethyl Derivatives: C84Cl22 and C84(C2F5)12
Maria A. Lanskikh; Nadezhda B. Tamm; Lev N. Sidorov; Sergey I. Troyanov; Inorganic Chemistry 51 (2012) 2719–2721; doi:10.1021/ic202210s

data_4328500
_publ_section_title
;
 Capturing C84 Isomers as Chlorides and Pentafluoroethyl Derivatives:
 C84Cl22 and C84(C2F5)12
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2719
_journal_page_last               2721
_journal_paper_doi               10.1021/ic202210s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C108 F60'
_chemical_formula_weight         2437.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 110.329(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3880(10)
_cell_length_b                   23.356(2)
_cell_length_c                   13.5460(10)
_cell_measurement_reflns_used    18000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3971.9(5)
_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 0.777
_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_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.1819
_diffrn_reflns_av_sigmaI/netI    0.2522
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30901
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         36.46
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.6(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         13650
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.2202
_refine_ls_R_factor_gt           0.1034
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2521
_reflns_number_gt                6941
_reflns_number_total             13650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202210s_si_002.cif
_cod_data_source_block           mf5131c
_cod_database_code               4328500