A <i>trans</i>-1,2-Diarylhexafluorocyclobutane
Swenson, Dale C.; Yamamoto, Michiharu; Burton, Donald J.; Acta Crystallographica Section C 53 (1997) 1445–1447; doi:10.1107/S0108270197003764

data_2006620
_publ_section_title
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 A <i>trans</i>-1,2-Diarylhexafluorocyclobutane
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1445
_journal_page_last               1447
_journal_paper_doi               10.1107/S0108270197003764
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C44 H24 F6 N2 O6,C4 H10 O1 '
_chemical_formula_sum            'C48 H34 F6 N2 O7'
_chemical_formula_weight         864.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                102.81(2)
_cell_angle_beta                 104.94(2)
_cell_angle_gamma                102.71(2)
_cell_formula_units_Z            2
_cell_length_a                   13.891(2)
_cell_length_b                   15.426(3)
_cell_length_c                   11.014(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     2125.2(8)
_computing_cell_refinement       'CAD4 Operations Manual'
_computing_data_collection       'CAD4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  'CIF VAX in MolEN'
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    direct_methods_(MULTAN80;_Main_et_al.,_1980)
_diffrn_ambient_temperature      291
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8643
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        17.7
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_method    'not done'
_exptl_crystal_description       thick_plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.07
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.469
_refine_ls_hydrogen_treatment
'H atoms refined using a riding model, U = 1.3U of the bonded atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.000
_refine_ls_R_factor_obs          .054
_refine_ls_shift/esd_max         0.024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .078
_reflns_number_observed          4348
_reflns_number_total             7401
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            sx1009.cif
_cod_data_source_block           bur23
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
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_cod_original_cell_volume        2125(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2006620