Substitution degree engineering the crystal packing and optoelectronic properties of benzofuranvinyl-substituted benzene-cored derivatives
Jin-Xing Qiu; Ye-Xin Li; Xiao-Feng Yang; Yong Nie; Zhen-Wei Zhang; Zhong-He Chen; Guo-Xin Sun; Journal of Materials Chemistry C 2 (2014) 5954–5962; doi:10.1039/C4TC00220B

data_7233770
_publ_section_title
;
 Substitution degree engineering the crystal packing and optoelectronic
 properties of benzofuranvinyl-substituted benzene-cored derivatives
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5954
_journal_page_last               5962
_journal_paper_doi               10.1039/C4TC00220B
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C26 H18 O2'
_chemical_formula_sum            'C26 H18 O2'
_chemical_formula_weight         362.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.316(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   23.0227(11)
_cell_length_b                   7.5756(3)
_cell_length_c                   16.2346(6)
_cell_measurement_reflns_used    5279
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0190
_cell_measurement_theta_min      3.6780
_cell_volume                     2808.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9136
_diffrn_measurement_details
;
  1 omega   21.00   87.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7426   57.0000  -30.0000 66
  2 omega    5.00   87.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7426   57.0000  -90.0000 82
  3 omega  -52.00   48.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7426  -77.0000  150.0000 100
  4 omega  -25.00   23.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8363  -99.0000   30.0000 48
  5 omega  -54.00   48.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8363   19.0000   90.0000 102
  6 omega   -4.00   54.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7426   57.0000   60.0000 58
  7 omega  -51.00   39.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7426  -57.0000  -90.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0286920000
_diffrn_orient_matrix_UB_12      0.0334685000
_diffrn_orient_matrix_UB_13      0.0111081000
_diffrn_orient_matrix_UB_21      0.0063059000
_diffrn_orient_matrix_UB_22      -0.0148099000
_diffrn_orient_matrix_UB_23      -0.0410846000
_diffrn_orient_matrix_UB_31      -0.0100591000
_diffrn_orient_matrix_UB_32      0.0861923000
_diffrn_orient_matrix_UB_33      -0.0113948000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27881
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.00065(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0472P)^2^+0.7998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                3781
_reflns_number_total             5743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_database_code               7233770
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C13(H13), C15(H15), C17(H17), C18(H18), C19(H19), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42)
;