(<i>E</i>)-{[But-2-ene-1,4-diylbis(oxy)]bis(4,1-phenylene)}bis(phenylmethanone)
Öztürk Yildirim, Sema; Butcher, Ray J.; Köysal, Yavuz; Birinci, Emrah; Acta Crystallographica Section E 68 (2012) o2633–; doi:10.1107/S1600536812033624

data_2236171
_publ_section_title
;
 (<i>E</i>)-{[But-2-ene-1,4-diylbis(oxy)]bis(4,1-phenylene)}bis(phenylmethanone)
;
_journal_coeditor_code           DS2209
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2633
_journal_paper_doi               10.1107/S1600536812033624
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C30 H24 O4'
_chemical_formula_moiety         'C30 H24 O4'
_chemical_formula_sum            'C30 H24 O4'
_chemical_formula_weight         448.49
_chemical_name_systematic
;
(<i>E</i>)-{[But-2-ene-1,4-diylbis(oxy)]bis(4,1-phenylene)}bis(phenylmethanone)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.012(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.9130(10)
_cell_length_b                   7.2586(3)
_cell_length_c                   6.1359(2)
_cell_measurement_reflns_used    3302
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.5673
_cell_measurement_theta_min      3.2449
_cell_volume                     1105.33(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8112
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Agilent, 2012), based on expressions derived by
Clark &
Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyrimidal
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.4351
_exptl_crystal_size_mid          0.3734
_exptl_crystal_size_min          0.2184
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.5741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                1964
_reflns_number_total             2409
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2209.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236171
_cod_database_fobs_code          2236171