4-Fluorophenyl 4-{1,1,1,3,3,3-hexafluoro-2-[4-(4-fluorobenzoyl)phenyl]-2-propyl}phenyl ketone
Rodríguez de Barbarín, Cecilia; Bernès, Sylvain; Macossay, Javier; Cassidy, Patrick E.; Acta Crystallographica Section E 62 (2006) o3600–o3601; doi:10.1107/S1600536806028224

data_2209993
_publ_section_title
;
 4-Fluorophenyl
 4-{1,1,1,3,3,3-hexafluoro-2-[4-(4-fluorobenzoyl)phenyl]-2-propyl}phenyl
 ketone
;
_journal_coeditor_code           SA2011
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3600
_journal_page_last               o3601
_journal_paper_doi               10.1107/S1600536806028224
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C29 H16 F8 O2'
_chemical_formula_moiety         'C29 H16 F8 O2'
_chemical_formula_sum            'C29 H16 F8 O2'
_chemical_formula_weight         548.42
_chemical_melting_point          616
_chemical_name_common
;
2,2-Bis[4-(4-fluorobenzoyl)benzyl]hexafluoropropane
;
_chemical_name_systematic
;4-Fluorophenyl
4-{1,1,1,3,3,3-hexafluoro-2-[4-(4-fluorobenzoyl)phenyl]-2-propyl}phenyl
 ketone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.68(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.940(2)
_cell_length_b                   11.202(5)
_cell_length_c                   21.710(9)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      14.696
_cell_measurement_theta_min      4.124
_cell_volume                     2417.2(16)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5765
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.195
_refine_ls_extinction_coef       0.0072(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL-Plus
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0533P)^2^+1.9495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                2319
_reflns_number_total             4396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sa2011.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209993
_cod_database_fobs_code          2209993