(1<i>E</i>,3<i>E</i>,5<i>E</i>)-1,2,3,4,5,6-Hexafluoro-1,6-diphenylhexatriene
Swenson, Dale C.; Gao, Xiaobang; Burton, Donald J.; Acta Crystallographica Section C 56 (2000) 1040–1041; doi:10.1107/S0108270100007502

data_2011188
_publ_section_title
(1<i>E</i>,3<i>E</i>,5<i>E</i>)-1,2,3,4,5,6-Hexafluoro-1,6-diphenylhexatriene
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1040
_journal_page_last               1041
_journal_paper_doi               10.1107/S0108270100007502
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C18 H10 F6'
_chemical_formula_sum            'C18 H10 F6'
_chemical_formula_weight         340.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.760(10)
_cell_angle_beta                 94.260(10)
_cell_angle_gamma                65.750(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1380(10)
_cell_length_b                   10.793(2)
_cell_length_c                   8.2490(10)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      11.7
_cell_volume                     739.60(19)
_computing_cell_refinement       'CAD4 Operations Manual'
_computing_data_collection       'CAD4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\q-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0423
_diffrn_reflns_av_sigmaI/netI    .0510
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4307
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .09
_refine_diff_density_max         .200
_refine_diff_density_min         -.189
_refine_ls_extinction_coef       .007(4)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1995)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          .0802
_refine_ls_R_factor_gt           .0393
_refine_ls_shift/su_max          -.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.1953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1219
_reflns_number_gt                1706
_reflns_number_total             2587
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1534.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.1953P] 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^)+(0.0533P)^2^+0.1953P] 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        739.6(2)
_cod_database_code               2011188