Preparation and structures of [6,6]-open difluoromethylene[60]fullerenes: C60(CF2) and C60(CF2)2
Pimenova, Anna S.; Kozlov, Andrey A.; Goryunkov, Alexey A.; Markov, Vitaliy Yu.; Khavrel, Pavel A.; Avdoshenko, Stanislav M.; Vorobiev, Vsevolod A.; Ioffe, Ilya N.; Sakharov, Sergey G.; Troyanov, Sergey I.; Sidorov, Lev N.; Dalton Transactions  (2007) 5322–; doi:10.1039/b708167g

data_7006006
_publ_section_title
;
 Preparation and structures of [6,6]-open
 difluoromethylene[60]fullerenes: C60(CF2) and C60(CF2)2
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              5322
_journal_paper_doi               10.1039/b708167g
_journal_year                    2007
_chemical_formula_moiety         '[C60 (CF2)2] [C6 H3 (CH3)3]'
_chemical_formula_sum            'C71 H12 F4'
_chemical_formula_weight         940.81
_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                105.1450(10)
_cell_angle_beta                 99.0510(10)
_cell_angle_gamma                93.5120(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0881(3)
_cell_length_b                   10.1529(2)
_cell_length_c                   18.7271(4)
_cell_measurement_reflns_used    16100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      5
_cell_volume                     1817.85(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 0.779
_diffrn_measured_fraction_theta_max 0.779
_diffrn_measurement_device_type  MAR225
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16928
_diffrn_reflns_theta_full        33.95
_diffrn_reflns_theta_max         33.95
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         5582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0803
_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^)+(0.1000P)^2^+1.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                5113
_reflns_number_total             5592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708167g.txt
_cod_data_source_block           60cf22a
_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_sg_symbol_H-M      P-1
_cod_database_code               7006006