Free radical chemistry. Part 10. Addition of acyclic and cyclic alkanes to hexafluoropropene
Chambers, Richard D.; Fuss, Robert W.; Spink, Robert C. H.; Greenhall, Martin P.; Kenwright, Alan M.; Batsanov, Andrei S.; Howard, Judith A. K.; Journal of the Chemical Society, Perkin Transactions 1  (2000) 1623–; doi:10.1039/a909777e

data_7213227
_publ_section_title
;
 Free radical chemistry. Part 10. Addition of acyclic and cyclic alkanes
 to hexafluoropropene
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1623
_journal_paper_doi               10.1039/a909777e
_journal_year                    2000
_chemical_formula_sum            'C12 H12 F12'
_chemical_formula_weight         384.22
_chemical_melting_point          353.6(5)
_chemical_name_systematic
; 
 2R,2'S-trans-1,4-bis(2H-hexafluoropropyl)cyclohexane 
;
_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
_cell_angle_alpha                71.54(4)
_cell_angle_beta                 82.58(6)
_cell_angle_gamma                89.22(5)
_cell_formula_units_Z            1
_cell_length_a                   6.365(4)
_cell_length_b                   6.829(3)
_cell_length_c                   8.949(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     365.7(4)
_computing_cell_refinement       'AFC (MSC, 1989)'
_computing_data_collection       'AFC (MSC, 1989)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rihaku AFC6S 4-circle diffractometer'
_diffrn_measurement_method       '2\w/\w scans'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            655
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        15.9
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       Plate
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.184
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1181
_refine_ls_wR_factor_obs         0.0938
_reflns_number_observed          335
_reflns_number_total             578
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909777esup1.cif
_cod_data_source_block           20a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '80-81 deg.C' was changed to
'353.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

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

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0828P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0828P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        365.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213227