Synthesis and structure of cycloperfluoroalkylated derivatives of C70, C70(C2F4) and C70(C4F8)n, n = 1‒6
Gruzinskaya, Natalia I.; Silin, Andrey I.; Pimenova, Anna S.; Khavrel, Pavel A.; Markov, Vitaliy Yu.; Sidorov, Lev N.; Kemnitz, Erhard; Troyanov, Sergey I.; New Journal of Chemistry 34 (2010) 243–; doi:10.1039/b9nj00444k

data_7053322
_publ_section_title
;
 Synthesis and structure of cycloperfluoroalkylated derivatives of C70,
 C70(C2F4) and C70(C4F8)n, n = 1--6
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              243
_journal_paper_doi               10.1039/b9nj00444k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C82.5 H10.5 F16'
_chemical_formula_weight         1305.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   nodef
_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                   34.703(2)
_cell_length_b                   28.282(2)
_cell_length_c                   9.9770(10)
_cell_measurement_reflns_used    34500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      5
_cell_volume                     9792.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.1483
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            57432
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         36.81
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5196
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         10078
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2591
_refine_ls_wR_factor_ref         0.2881
_reflns_number_gt                5106
_reflns_number_total             10078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00444k.txt
_cod_data_source_block           x70v1231
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Aba2
_cod_original_formula_sum        'C82.50 H10.50 F16'
_cod_database_code               7053322