(2<i>E</i>)-1-(4,4''-Difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one
Fun, Hoong-Kun; Chia, Tze Shyang; Samshuddin, S.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 68 (2012) o1560–o1561; doi:10.1107/S160053681201820X

data_2234658
_publ_section_title
;
 (2<i>E</i>)-1-(4,4''-Difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one
;
_journal_coeditor_code           HB6753
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1560
_journal_page_last               o1561
_journal_paper_doi               10.1107/S160053681201820X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H18 F4 O2'
_chemical_formula_moiety         'C28 H18 F4 O2'
_chemical_formula_sum            'C28 H18 F4 O2'
_chemical_formula_weight         462.42
_chemical_name_systematic
;
(2<i>E</i>)- 1-(4,4''-Difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)-3-
(2,6-difluorophenyl)prop-2-en-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.7800(10)
_cell_angle_beta                 86.7760(10)
_cell_angle_gamma                85.2930(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9624(5)
_cell_length_b                   10.2127(6)
_cell_length_c                   13.3281(7)
_cell_measurement_reflns_used    7563
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.43
_cell_measurement_theta_min      2.28
_cell_volume                     1125.10(11)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX Duo CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28220
_diffrn_reflns_theta_full        32.54
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_correction_T_min  0.9741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         8063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0774P)^2^+0.2553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                6097
_reflns_number_total             8063
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6753.cif
_cod_data_source_block           I
_cod_database_code               2234658
_cod_database_fobs_code          2234658