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_4328499
_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            'C84 Cl22.33'
_chemical_formula_weight         1800.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.182(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8300(10)
_cell_length_b                   18.3010(10)
_cell_length_c                   13.3850(10)
_cell_measurement_reflns_used    30000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     3130.0(4)
_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 0.985
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'BL 14.1, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84344
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52102
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         35.84
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       needle
_exptl_crystal_F_000             1767
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                6799
_reflns_number_total             8348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202210s_si_001.cif
_cod_data_source_block           84420rev
_cod_database_code               4328499