Conformation twisting induced orientational disorder, polymorphism and solid-state emission properties of 1-(9-anthryl)-2-(1-naphthyl)ethylene
Li, Ye-Xin; Zhou, Hong-Bo; Miao, Jin-Ling; Sun, Guo-Xin; Li, Guo-Bao; Nie, Yong; Chen, Chang-Long; Chen, Zhi; Tao, Xu-Tang; CrystEngComm 14 (2012) 8286–; doi:10.1039/c2ce26098k

data_7238530
_publ_section_title
;
 Conformation twisting induced orientational disorder, polymorphism and
 solid-state emission properties of 1-(9-anthryl)-2-(1-naphthyl)ethylene
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8286
_journal_paper_doi               10.1039/c2ce26098k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '1.5(C26 H18)'
_chemical_formula_sum            'C39 H27'
_chemical_formula_weight         495.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_date             2012-03-23
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;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
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_cell_angle_alpha                105.370(6)
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_cell_length_a                   6.6211(4)
_cell_length_b                   12.0765(8)
_cell_length_c                   17.3375(11)
_cell_measurement_reflns_used    4228
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9002
_cell_measurement_theta_min      3.2797
_cell_volume                     1336.08(15)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
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_computing_data_reduction
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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, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
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_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
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1 omega -11.00 86.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 17.1176 77.0000 90.0000 97

2 omega -49.00 46.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 17.1176 -77.0000 -30.0000 95

3 omega -54.00 43.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 17.1176 -37.0000 -180.0000 97

4 omega -72.00 -35.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- -19.3051 117.0000 169.0000 37

5 omega 34.00 93.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 17.1176 179.0000 -180.0000 59

6 omega -9.00 53.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 17.1176 37.0000 -120.0000 62

7 omega -9.00 90.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 17.1176 37.0000 -30.0000 99
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0646675000
_diffrn_orient_matrix_UB_12      0.0223052000
_diffrn_orient_matrix_UB_13      -0.0248752000
_diffrn_orient_matrix_UB_21      0.0309520000
_diffrn_orient_matrix_UB_22      -0.0429554000
_diffrn_orient_matrix_UB_23      -0.0338926000
_diffrn_orient_matrix_UB_31      -0.0796705000
_diffrn_orient_matrix_UB_32      -0.0370188000
_diffrn_orient_matrix_UB_33      0.0057938000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13788
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0066(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   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0278P)^2^+0.6274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                3123
_reflns_number_total             5463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26098k.txt
_cod_data_source_block           40a
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_chemical_oxdiff_formula         'C H'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32