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_7224291
_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      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 106.7088(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1305(4)
_cell_length_b                   5.90728(9)
_cell_length_c                   33.8663(6)
_cell_measurement_reflns_used    6744
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.4220
_cell_measurement_theta_min      4.1840
_cell_volume                     4240.45(13)
_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-97 (Sheldrick, 1990)'
_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 -105.00   -4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -19.0000   30.0000 101

  2 omega  -34.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927    0.0000   30.0000 139

  3 omega   -4.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927  -99.0000  -30.0000 78

  4 omega   18.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927 -125.0000  150.0000 71

  5 omega   39.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 70

  6 omega   38.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

  7 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

  8 omega   39.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

  9 omega   38.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

 10 omega   37.00  146.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -90.0000 109

 11 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

 12 omega  100.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 78

 13 omega   57.00  150.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 93

 14 omega    9.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927   77.0000    0.0000 94

 15 omega   -4.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927  -99.0000 -150.0000 78

 16 omega  -34.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927  -37.0000  -30.0000 89

 17 omega    9.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927   77.0000 -180.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0065190000
_diffrn_orient_matrix_UB_12      0.2561421000
_diffrn_orient_matrix_UB_13      0.0062535000
_diffrn_orient_matrix_UB_21      -0.0723917000
_diffrn_orient_matrix_UB_22      -0.0224009000
_diffrn_orient_matrix_UB_23      -0.0148354000
_diffrn_orient_matrix_UB_31      -0.0008750000
_diffrn_orient_matrix_UB_32      -0.0433574000
_diffrn_orient_matrix_UB_33      0.0446911000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23097
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         4.17
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71188
_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    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.00075(7)
_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   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0547P)^2^+0.4176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                5264
_reflns_number_total             7454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02406d2.cif
_cod_data_source_block           150409_lyx_lf2_7
_cod_depositor_comments
'Adding full bibliography for 7224291--7224293.cif.'
_cod_original_cell_volume        4240.44(12)
_cod_database_code               7224291
_chemical_oxdiff_formula         'C H'
_reflns_odcompleteness_completeness 99.71
_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), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45),
  C46(H46), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
;
_olex2_submission_special_instructions 'No special instructions were received'