3,4,5,6-Tetrafluoro-1,2,7,8-tetrakis(trifluoromethyl)phenanthrene and 3,4,7,8-Tetrafluoro-1,2,5,6-tetrakis(trifluoromethyl)anthracene
Swenson, Dale C.; Yamamoto, Michiharu; Burton, Donald J.; Acta Crystallographica Section C 54 (1998) 846–849; doi:10.1107/S0108270197019951

data_2007322
_publ_section_title
;
 3,4,5,6-Tetrafluoro-1,2,7,8-tetrakis(trifluoromethyl)phenanthrene and
 3,4,7,8-Tetrafluoro-1,2,5,6-tetrakis(trifluoromethyl)anthracene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              846
_journal_page_last               849
_journal_paper_doi               10.1107/S0108270197019951
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C18 H2 F16'
_chemical_formula_sum            'C18 H2 F16'
_chemical_formula_weight         522.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 114.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2910(10)
_cell_length_b                   26.735(5)
_cell_length_c                   8.5670(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      10.5
_cell_volume                     1728.1(5)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1995)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8254
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.242
_refine_ls_extinction_coef       0.0186(17)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.100
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.080
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         0.025
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0495P)^2^+1.091P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.140
_refine_ls_wR_factor_obs         .110
_reflns_number_observed          2639
_reflns_number_total             3816
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fg1361.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0495P)^2^+1.091P] 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^)+(0.0495P)^2^+1.091P] 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        1728.1(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2007322