Synthesis, structure and theoretical study of mixed fluoro-trifluoromethyl derivatives of C60. Molecular structures of C60F18(CF3)6 and C60F16(CF3)6
Troyanov, Sergey I.; Goryunkov, Alexey A.; Tamm, Nadezhda B.; Markov, Vitaliy Yu.; Ioffe, Ilya N.; Sidorov, Lev N.; Dalton Transactions  (2008) 2627–2632; doi:10.1039/b801214h

data_7003916
_publ_section_title
;
 Synthesis, structure and theoretical study of mixed
 fluoro-trifluoromethyl derivatives of C60. Molecular structures of
 C60F18(CF3)6 and C60F16(CF3)6
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2627
_journal_page_last               2632
_journal_paper_doi               10.1039/b801214h
_journal_year                    2008
_chemical_formula_sum            'C73 H8 F34'
_chemical_formula_weight         1530.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5169(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.07790(10)
_cell_length_b                   18.6464(2)
_cell_length_c                   25.0102(2)
_cell_measurement_reflns_used    29000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      5
_cell_volume                     5043.39(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.783
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_device_type  MAR225
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29546
_diffrn_reflns_theta_full        35.87
_diffrn_reflns_theta_max         35.87
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         8990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.014
_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^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                8130
_reflns_number_total             8990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801214h.txt
_cod_data_source_block           f18p6p2s
_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003916