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_7000969
_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            'C91.5 H3.5 F50'
_chemical_formula_weight         2052.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.55(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.477(4)
_cell_length_b                   18.539(2)
_cell_length_c                   28.794(4)
_cell_measurement_reflns_used    12000
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     13906(4)
_computing_cell_refinement       Stoe-X-Area
_computing_data_collection       Stoe-X-Area
_computing_data_reduction        Stoe-X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  IPDS-II(Stoe)
_diffrn_measurement_method       Imaging_Plate_Scanning
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.1124
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            42221
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8020
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1275
_refine_ls_number_reflns         16218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                7979
_reflns_number_total             16218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817829a.txt
_cod_data_source_block           inte3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        13906(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C91.50 H3.50 F50'
_cod_database_code               7000969