1,4-Dimethoxy-2,5-bis{2-[4-(trifluoromethyl)phenyl]ethynyl}benzene
Zhao, Baohai; Lin, Jimao; Zhao, Cuihua; Wang, Ziying; Acta Crystallographica Section E 67 (2011) o1601–; doi:10.1107/S160053681102099X

data_2230590
_publ_section_title
;
 1,4-Dimethoxy-2,5-bis{2-[4-(trifluoromethyl)phenyl]ethynyl}benzene
;
_journal_coeditor_code           CV5093
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1601
_journal_paper_doi               10.1107/S160053681102099X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H16 F6 O2'
_chemical_formula_moiety         'C26 H16 F6 O2'
_chemical_formula_sum            'C26 H16 F6 O2'
_chemical_formula_weight         474.39
_chemical_name_systematic
;
1,4-Dimethoxy-2,5-bis{2-[4-(trifluoromethyl)phenyl]ethynyl}benzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.467(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1473(4)
_cell_length_b                   13.0795(6)
_cell_length_c                   7.5875(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.41
_cell_volume                     1096.88(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9899
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.9731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.211
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2484
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0488P)^2^+0.2350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                1753
_reflns_number_total             2484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230590
_cod_database_fobs_code          2230590