Intramolecular H⋯H steric hindrance modulated aggregate packing and optoelectronic properties in 1-naphthyl, 9-anthryl end-capped styrylarylene derivatives
Li, Ye-Xin; Jia, Jiong; Tao, Xu-Tang; CrystEngComm 14 (2012) 2843–; doi:10.1039/c2ce06190b

data_7207526
_publ_section_title
;
 Intramolecular H&#x22EF;H steric hindrance modulated aggregate packing
 and optoelectronic properties in 1-naphthyl, 9-anthryl end-capped
 styrylarylene derivatives
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2843
_journal_paper_doi               10.1039/c2ce06190b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C30 H22'
_chemical_formula_weight         382.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Dec 07 01:32:29 2010'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_cell_angle_alpha                89.627(7)
_cell_angle_beta                 89.836(7)
_cell_angle_gamma                85.628(7)
_cell_formula_units_Z            4
_cell_length_a                   7.3324(7)
_cell_length_b                   7.3383(7)
_cell_length_c                   37.984(3)
_cell_measurement_reflns_used    4140
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.7505
_cell_measurement_theta_min      4.1045
_cell_volume                     2037.8(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.613
_diffrn_measured_fraction_theta_max 0.613
_diffrn_measurement_details
;
1 omega -27.00 5.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 37.6153 -37.0000 37.0000 32

2 omega -75.00 -43.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -25.0000 150.0000 32

3 omega -112.00 -24.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -50.0000 -90.0000 88

4 omega -111.00 -81.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -25.0000 150.0000 30

5 omega 95.00 121.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -50.0000 -60.0000 26

6 omega 89.00 129.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -50.0000 150.0000 40

7 omega 87.00 122.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -50.0000 -90.0000 35

8 omega 145.00 173.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 111.0000 90.0000 28

9 omega 83.00 141.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -25.0000 0.0000 58

10 omega 88.00 114.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -50.0000 60.0000 26

11 omega 106.00 140.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 111.0000 90.0000 34

12 omega 98.00 125.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -50.0000 -30.0000 27

13 omega 93.00 119.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -50.0000 -180.0000 26

14 omega -33.00 68.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 37.6153 -77.0000 -150.0000 101

15 omega 82.00 125.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 37.0000 12.0000 43
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1598601000
_diffrn_orient_matrix_UB_12      0.0967275000
_diffrn_orient_matrix_UB_13      0.0157773000
_diffrn_orient_matrix_UB_21      -0.1066692000
_diffrn_orient_matrix_UB_22      0.0267262000
_diffrn_orient_matrix_UB_23      0.0348162000
_diffrn_orient_matrix_UB_31      0.0864090000
_diffrn_orient_matrix_UB_32      -0.1850974000
_diffrn_orient_matrix_UB_33      0.0135631000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.4081
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11074
_diffrn_reflns_theta_full        63.69
_diffrn_reflns_theta_max         63.69
_diffrn_reflns_theta_min         4.1045
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0033(9)
_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   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0995
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2777
_refine_ls_wR_factor_ref         0.3610
_reflns_number_gt                2138
_reflns_number_total             4140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06190b.txt
_cod_data_source_block           101206c_lyx_3_38
_cod_database_code               7207526
_chemical_oxdiff_formula         'C H'
_reflns_odcompleteness_completeness 59.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97