ortho-Phenylenes: Unusual Conjugated Oligomers with a Surprisingly Long Effective Conjugation Length
Jian He; Jason L. Crase; Shriya H. Wadumethrige; Khushabu Thakur; Lin Dai; Shouzhong Zou; Rajendra Rathore; C. Scott Hartley; Journal of the American Chemical Society 132 (2010) 13848–13857; doi:10.1021/ja106050s

data_4103163
_publ_section_title
;
 ortho-Phenylenes: Unusual Conjugated Oligomers with a Surprisingly Long
 Effective Conjugation Length
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13848
_journal_page_last               13857
_journal_paper_doi               10.1021/ja106050s
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C28 H26 O4'
_chemical_formula_sum            'C28 H26 O4'
_chemical_formula_weight         426.49
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.52136(6)
_cell_length_b                   14.49051(13)
_cell_length_c                   39.6415(3)
_cell_measurement_reflns_used    30867
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.9676
_cell_measurement_theta_min      3.2445
_cell_volume                     4320.46(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. 
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. 
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
A short history of SHELX (Sheldrick, 2007)/Bruker
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
1 omega  -40.00   27.00   1.0000    2.1400
omega____ theta____ kappa____ phi______ frames
-      -40.7996   77.0000  150.0000 67

2 omega  -51.00   32.00   1.0000    2.1400
omega____ theta____ kappa____ phi______ frames
-      -40.7996   77.0000  -90.0000 83

3 omega  106.00  172.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747   77.0000   90.0000 66

4 omega   78.00  105.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747   77.0000 -120.0000 27

5 omega  112.00  176.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747   77.0000 -120.0000 64

6 omega  107.00  134.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747   77.0000 -180.0000 27

7 omega   91.00  176.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747   77.0000  -30.0000 85

8 omega -120.00   -7.00   1.0000    2.1400
omega____ theta____ kappa____ phi______ frames
-      -40.7996  -77.0000 -150.0000 113

9 omega    9.00  116.00   1.0000    2.1400
omega____ theta____ kappa____ phi______ frames
-       40.7996   67.0000   42.0000 107

10 omega   94.00  176.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747  125.0000 -180.0000 82

11 omega   70.00  176.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747   66.0000  136.0000 106

12 omega   68.00  178.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747   77.0000  -60.0000 110

13 omega   68.00  178.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747   77.0000   30.0000 110

14 omega -117.00  -15.00   1.0000    2.1400
omega____ theta____ kappa____ phi______ frames
-      -40.7996  -37.0000  -90.0000 102

15 omega   10.00  116.00   1.0000    2.1400
omega____ theta____ kappa____ phi______ frames
-       40.7996   66.0000  136.0000 106

16 omega   16.00  139.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747  -90.0000  166.0000 123

17 omega   70.00  176.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747   67.0000   91.0000 106

18 omega   94.00  176.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747  125.0000  120.0000 82

19 omega   74.00  176.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747   45.0000 -150.0000 102

20 omega   23.00   98.00   1.0000    2.1400
omega____ theta____ kappa____ phi______ frames
-       40.7996 -125.0000   60.0000 75

21 omega    7.00  120.00   1.0000    2.1400
omega____ theta____ kappa____ phi______ frames
-       40.7996   77.0000  -30.0000 113

22 omega   70.00  176.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747   66.0000   -1.0000 106

23 omega   68.00  119.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
-      101.1747   77.0000  -90.0000 51
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1433745
_diffrn_orient_matrix_UB_12      0.0286315
_diffrn_orient_matrix_UB_13      0.0256979
_diffrn_orient_matrix_UB_21      -0.0659563
_diffrn_orient_matrix_UB_22      -0.0752044
_diffrn_orient_matrix_UB_23      0.0244411
_diffrn_orient_matrix_UB_31      0.1305704
_diffrn_orient_matrix_UB_32      -0.0694578
_diffrn_orient_matrix_UB_33      -0.0159021
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0099
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            49185
_diffrn_reflns_theta_full        71.11
_diffrn_reflns_theta_max         71.11
_diffrn_reflns_theta_min         4.46
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.5849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whitish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+1.5376P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3887
_reflns_number_total             4160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106050s_si_002.cif
_cod_data_source_block           RAJ18M
_cod_database_code               4103163