Synthesis and molecular structure of pentafluoroethyl derivatives of C70: C70(C2F5)8 and C70(C2F5)10
Tamm, Nadezhda B.; Ioffe, Ilya N.; Kemnitz, Erhard; Troyanov, Sergey I.; Dalton Transactions  (2009) 2740–2745; doi:10.1039/b817829a

data_7000966
_publ_section_title
;
 Synthesis and molecular structure of pentafluoroethyl derivatives of
 C70: C70(C2F5)8 and C70(C2F5)10
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2740
_journal_page_last               2745
_journal_paper_doi               10.1039/b817829a
_journal_year                    2009
_chemical_formula_sum            'C90 H5 F40'
_chemical_formula_weight         1845.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.4393(8)
_cell_angle_beta                 77.0418(8)
_cell_angle_gamma                65.2740(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3273(2)
_cell_length_b                   15.0574(2)
_cell_length_c                   18.0814(3)
_cell_measurement_reflns_used    20000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     3122.02(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       DENZO
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL 14.1, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22350
_diffrn_reflns_theta_full        35.60
_diffrn_reflns_theta_max         33.94
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1810
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         9683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.015
_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^+4.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                8483
_reflns_number_total             9683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817829a.txt
_cod_data_source_block           p1p9p1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3122.02(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000966