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_7233772
_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         'C46 H30 O4'
_chemical_formula_sum            'C46 H30 O4'
_chemical_formula_weight         646.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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                   33.8575(16)
_cell_length_b                   12.0256(6)
_cell_length_c                   8.0009(5)
_cell_measurement_reflns_used    1767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1640
_cell_measurement_theta_min      3.9030
_cell_volume                     3257.6(3)
_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 0.9917
_diffrn_measured_fraction_theta_max 0.9213
_diffrn_measurement_details
;
  1 omega  -48.00   21.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000    0.0000 138
  2 omega  -66.00  -19.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -25.0000  -30.0000 94
  3 omega  -96.00  -40.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000    0.0000 112
  4 omega   40.00   92.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044  -37.0000 -120.0000 104
  5 omega   37.00   64.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044  -37.0000   60.0000 54
  6 omega   43.00  101.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044  -50.0000   90.0000 116
  7 omega   62.00  102.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044 -111.0000  -90.0000 80
  8 omega   38.00   92.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044  -37.0000  -60.0000 108
  9 omega   76.00  102.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044  -50.0000 -180.0000 52
 10 omega   36.00   90.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      109.2044  -25.0000    0.0000 108
 11 omega -113.00  -41.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -50.0000  -60.0000 144
 12 omega -110.00  -20.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -63.0000 -150.0000 180
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0101148000
_diffrn_orient_matrix_UB_12      0.0449075000
_diffrn_orient_matrix_UB_13      -0.1751705000
_diffrn_orient_matrix_UB_21      0.0353310000
_diffrn_orient_matrix_UB_22      -0.0641646000
_diffrn_orient_matrix_UB_23      -0.0735190000
_diffrn_orient_matrix_UB_31      -0.0268203000
_diffrn_orient_matrix_UB_32      -0.1014374000
_diffrn_orient_matrix_UB_33      -0.0310772000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7348
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         3.90
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46501
_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    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0940
_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^)+(0.1826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2730
_reflns_number_gt                1871
_reflns_number_total             2849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_database_code               7233772
_reflns_odcompleteness_completeness 99.17
_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:
 C10(H10), C9(H9), C12(H12), C14(H14), C7(H7), C2(H2), C15(H15), C19(H19),
 C17(H17), C5(H5), C4(H4), C20(H20), C3(H3), C22(H22), C21(H21)
;