Polyalkynylanthracenes - syntheses, structures and their behaviour towards UV irradiation.
Lamm, Jan-Hendrik; Glatthor, Johanna; Weddeling, Jan-Henrik; Mix, Andreas; Chmiel, Jasmin; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.; Organic & biomolecular chemistry 12 (2014) 7355–7365; doi:10.1039/c4ob00735b

data_7153961
_publ_section_title
;
 Polyalkynylanthracenes - syntheses, structures and their behaviour
 towards UV irradiation.
;
_journal_issue                   37
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7355
_journal_page_last               7365
_journal_paper_doi               10.1039/c4ob00735b
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C18 H10'
_chemical_formula_sum            'C18 H10'
_chemical_formula_weight         226.26
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-04-08
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9353(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.93715(19)
_cell_length_b                   11.26203(16)
_cell_length_c                   9.96535(16)
_cell_measurement_reflns_used    22430
_cell_measurement_temperature    100.01(15)
_cell_measurement_theta_max      31.9810
_cell_measurement_theta_min      3.0380
_cell_volume                     1180.31(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      100.01(15)
_diffrn_detector_area_resol_mean 8.0951
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9689
_diffrn_measurement_details
;
  1 omega   -4.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9490   77.0000 -180.0000 91

  2 omega  -43.00   40.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -57.0000   30.0000 83

  3 omega    6.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000  120.0000 78

  4 omega  -20.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000  -90.0000 85

  5 omega    6.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000  -60.0000 87

  6 omega  -20.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000  150.0000 85

  7 omega  -43.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -38.0000  150.0000 71

  8 omega   -4.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   77.0000   30.0000 98

  9 omega    8.00   53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000    0.0000 45

 10 omega  -43.00   54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -77.0000  -30.0000 97

 11 omega  -42.00   45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000   57.0000  150.0000 87

 12 omega  -20.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000   60.0000 85

 13 omega    6.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000  -90.0000 87

 14 omega    6.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000  150.0000 87

 15 omega   35.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  178.0000   60.0000 64

 16 omega   34.00  100.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489 -178.0000  -60.0000 66

 17 omega    6.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000    0.0000 87

 18 omega    6.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000   60.0000 87

 19 omega  -97.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000 -178.0000   30.0000 62

 20 omega  -98.00  -34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  178.0000   60.0000 64

 21 omega   -4.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   77.0000  -60.0000 98

 22 omega  -20.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000  120.0000 85

 23 omega  -20.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000    0.0000 85

 24 omega   -3.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   75.0000   52.0000 97

 25 omega    3.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   38.0000 -120.0000 93

 26 omega  -20.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000  -60.0000 85

 27 omega  -95.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -150.0000 126

 28 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -180.0000 143
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0277768000
_diffrn_orient_matrix_UB_12      -0.0508945000
_diffrn_orient_matrix_UB_13      0.0383491000
_diffrn_orient_matrix_UB_21      0.0566258000
_diffrn_orient_matrix_UB_22      0.0098559000
_diffrn_orient_matrix_UB_23      -0.0199618000
_diffrn_orient_matrix_UB_31      0.0238973000
_diffrn_orient_matrix_UB_32      0.0357759000
_diffrn_orient_matrix_UB_33      0.0600712000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            67142
_diffrn_reflns_theta_full        29.9674
_diffrn_reflns_theta_max         32.2476
_diffrn_reflns_theta_min         2.65
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.3537
_exptl_crystal_size_mid          0.2451
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0741P)^2^+0.2549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                2987
_reflns_number_total             3436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob00735b1.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 7153959--7153965.cif.'
_cod_database_code               7153961
_chemical_oxdiff_formula         'C18 H10'
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97