Effects of substitution position on crystal packing, polymorphism and crystallization-induced emission of (9-anthryl)vinylstyrylbenzene isomers
Li, Ye-Xin; Yang, Xiao-Feng; Miao, Jin-Ling; Zhang, Zhen-Wei; Sun, Guo-Xin; CrystEngComm 18 (2016) 2098–; doi:10.1039/C5CE02406D

data_7224292
_publ_section_title
;
 Effects of substitution position on crystal packing, polymorphism and
 crystallization-induced emission of (9-anthryl)vinylstyrylbenzene isomers
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2098
_journal_paper_doi               10.1039/C5CE02406D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C30 H22'
_chemical_formula_sum            'C30 H22'
_chemical_formula_weight         382.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-22 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.3617(7)
_cell_length_b                   18.5058(5)
_cell_length_c                   7.04172(13)
_cell_measurement_reflns_used    5148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1890
_cell_measurement_theta_min      3.6270
_cell_volume                     4217.14(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -50.00   34.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000   90.0000 84

  2 omega   -4.00   74.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677  -99.0000    0.0000 78

  3 omega   18.00   89.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677 -125.0000  -30.0000 71

  4 omega   18.00   89.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677 -125.0000 -180.0000 71

  5 omega   40.00   98.00   1.0000   21.9800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

  6 omega   90.00  175.00   1.0000   21.9800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 85

  7 omega   38.00   91.00   1.0000   21.9800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

  8 omega   40.00   98.00   1.0000   21.9800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

  9 omega   37.00  146.00   1.0000   21.9800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  150.0000 109

 10 omega   18.00  102.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677   59.0000  130.0000 84

 11 omega    9.00  103.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677   77.0000 -150.0000 94

 12 omega   19.00  103.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677   57.0000   60.0000 84

 13 omega   19.00  103.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677   57.0000  -30.0000 84

 14 omega   57.00   82.00   1.0000   21.9800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   90.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0445830000
_diffrn_orient_matrix_UB_12      -0.0280429000
_diffrn_orient_matrix_UB_13      0.0213152000
_diffrn_orient_matrix_UB_21      -0.0064950000
_diffrn_orient_matrix_UB_22      -0.0504426000
_diffrn_orient_matrix_UB_23      -0.1713722000
_diffrn_orient_matrix_UB_31      0.0154619000
_diffrn_orient_matrix_UB_32      0.0599371000
_diffrn_orient_matrix_UB_33      -0.1342784000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15855
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         4.74
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.097
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0644P)^2^+0.8964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                2901
_reflns_number_total             3729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02406d2.cif
_cod_data_source_block           150503_lyx_lfz_12
_cod_depositor_comments
'Adding full bibliography for 7224291--7224293.cif.'
_cod_original_cell_volume        4217.15(16)
_cod_database_code               7224292
_chemical_oxdiff_formula         'C H'
_reflns_odcompleteness_completeness 99.82
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_olex2_date_sample_data_collection 2015-05-06
_olex2_submission_special_instructions 'No special instructions were received'