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_7238532
_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         'C13 H9'
_chemical_formula_sum            'C13 H9'
_chemical_formula_weight         165.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-21
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Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
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_cell_angle_alpha                90.00
_cell_angle_beta                 110.239(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5169(17)
_cell_length_b                   6.1861(7)
_cell_length_c                   12.2167(18)
_cell_measurement_reflns_used    776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7299
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega 63.00 92.00 1.0000 16.1300
omega____ theta____ kappa____ phi______ frames
- 17.7426 179.0000 150.0000 29

2 omega -47.00 78.00 1.0000 16.1300
omega____ theta____ kappa____ phi______ frames
- 17.7426 0.0000 -30.0000 125

3 omega 28.00 88.00 1.0000 16.1300
omega____ theta____ kappa____ phi______ frames
- 17.7426 77.0000 120.0000 60

4 omega -8.00 43.00 1.0000 16.1300
omega____ theta____ kappa____ phi______ frames
- 17.7426 37.0000 60.0000 51
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0492120000
_diffrn_orient_matrix_UB_12      -0.0460991000
_diffrn_orient_matrix_UB_13      -0.0414216000
_diffrn_orient_matrix_UB_21      0.0335750000
_diffrn_orient_matrix_UB_22      -0.0411083000
_diffrn_orient_matrix_UB_23      -0.0317186000
_diffrn_orient_matrix_UB_31      0.0093510000
_diffrn_orient_matrix_UB_32      -0.0968238000
_diffrn_orient_matrix_UB_33      0.0331929000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.37
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       0.017(6)
_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   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0615P)^2^+0.2028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                966
_reflns_number_total             1815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26098k.txt
_cod_data_source_block           platon
_cod_database_code               7238532
_chemical_oxdiff_formula         'C H'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32