Examination of intermolecular electronic interactions in the crystal structure of C60(CF3)12 by experimental electron density determination.
Checińska, Lilianna; Troyanov, Sergey I; Mebs, Stefan; Hübschle, Christian B; Luger, Peter; Chemical communications (Cambridge, England)  (2007) 4003–4005; doi:10.1039/b712694h

data_7102180
_publ_section_title
;
 Examination of intermolecular electronic interactions in the crystal
 structure of C60(CF3)12 by experimental electron density
 determination.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4003
_journal_page_last               4005
_journal_paper_doi               10.1039/b712694h
_journal_year                    2007
_chemical_formula_moiety         'C72 F36'
_chemical_formula_sum            'C72 F36'
_chemical_formula_weight         1548.72
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.720(3)
_cell_length_b                   20.720(3)
_cell_length_c                   9.729(2)
_cell_measurement_temperature    20(2)
_cell_volume                     3617.3(2)
_computing_cell_refinement       'SMART (Bruker, 1997-2001)'
_computing_data_collection       'SMART (Bruker, 1997-2001)'
_computing_data_reduction        'SAINT and SADABS (Bruker, 1997-2001)'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_detector_type            'Bruker SMART Apex CCD detector'
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'four-circle Huber diffractometer'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            235064
_diffrn_reflns_theta_full        71.04
_diffrn_reflns_theta_max         71.04
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.0539
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         12688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.0085
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0221
_reflns_number_gt                12688
_reflns_number_total             14587
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b712694h.txt
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking atom 'DUM0' as a dummy atom.

 Antanas Vaitkus,
 2017-02-20

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-20

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      R-3
_cod_database_code               7102180