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_7233771
_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_absolute_configuration unk
_chemical_formula_moiety         'C36 H24 O3'
_chemical_formula_sum            'C36 H24 O3'
_chemical_formula_weight         504.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.30313(16)
_cell_length_b                   23.6764(9)
_cell_length_c                   25.1955(9)
_cell_measurement_reflns_used    1732
_cell_measurement_temperature    174(70)
_cell_measurement_theta_max      69.5320
_cell_measurement_theta_min      3.9350
_cell_volume                     2566.98(16)
_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
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      174(70)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.9935
_diffrn_measured_fraction_theta_max 0.8347
_diffrn_measurement_details
;
  1 omega  -37.00   16.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000   30.0000 106
  2 omega  -22.00    3.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  125.0000 -150.0000 50
  3 omega  -96.00  -70.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  125.0000 -150.0000 52
  4 omega -103.00  -24.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -37.0000   60.0000 158
  5 omega   50.00   93.00   0.5000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044  -25.0000  150.0000 86
  6 omega   55.00  104.00   0.5000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044  -50.0000  -30.0000 98
  7 omega   73.00  116.00   0.5000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044 -111.0000   30.0000 86
  8 omega   42.00   69.00   0.5000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044 -111.0000   30.0000 54
  9 omega   47.00   88.00   0.5000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044  -25.0000 -120.0000 82
 10 omega   39.00   92.00   0.5000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044  -37.0000 -150.0000 106
 11 omega -115.00  -17.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -37.0000  -30.0000 196
 12 omega -113.00  -21.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -50.0000 -120.0000 184
 13 omega   59.00  127.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.6022  175.0000  -24.0000 136
 14 omega  104.00  130.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.6022 -175.0000  -33.0000 52
 15 omega   89.00  120.00   0.5000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044  -77.0000   30.0000 62
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0270924000
_diffrn_orient_matrix_UB_12      -0.0327749000
_diffrn_orient_matrix_UB_13      0.0526049000
_diffrn_orient_matrix_UB_21      0.0890107000
_diffrn_orient_matrix_UB_22      -0.0549823000
_diffrn_orient_matrix_UB_23      -0.0289488000
_diffrn_orient_matrix_UB_31      0.3457844000
_diffrn_orient_matrix_UB_32      0.0116149000
_diffrn_orient_matrix_UB_33      0.0115423000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7661
_diffrn_reflns_theta_full        66.58
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         3.73
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37072
_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    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.0985
_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^)+(0.1666P)^2^+0.1693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2492
_refine_ls_wR_factor_ref         0.2878
_reflns_number_gt                2381
_reflns_number_total             3892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_database_code               7233771
_reflns_odcompleteness_completeness 99.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C19(H19), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;