1,1,1,3,3,3-Hexafluoro-2,2-bis(4-hydroxyphenyl)propane‒benzene (2/3)
Csöregh, Ingeborg; Toda, Fumio; Acta Crystallographica Section E 63 (2007) o1769–o1771; doi:10.1107/S1600536807010677

data_2212876
_publ_section_title
;
 1,1,1,3,3,3-Hexafluoro-2,2-bis(4-hydroxyphenyl)propane--benzene (2/3)
;
_journal_coeditor_code           GK2056
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1769
_journal_page_last               o1771
_journal_paper_doi               10.1107/S1600536807010677
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C15 H10 F6 O2 , 3C6 H6'
_chemical_formula_moiety         '2C15 H10 F6 O2 , 3C6 H6'
_chemical_formula_sum            'C48 H38 F12 O4'
_chemical_formula_weight         906.78
_chemical_name_systematic
;
1,1,1,3,3,3-Hexafluoro-2,2-bis(4-hydroxyphenyl)propane--benzene (2/3)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.57(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.173(3)
_cell_length_b                   9.0580(10)
_cell_length_c                   24.218(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.47
_cell_volume                     4363.7(11)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'SHELXTL/XP (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14471
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2914
_reflns_number_total             4183
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212876
_cod_database_fobs_code          2212876