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_7153959
_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         'C24 H26 Si2'
_chemical_formula_sum            'C24 H26 Si2'
_chemical_formula_weight         370.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-04-24
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6391(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.26970(15)
_cell_length_b                   5.81937(7)
_cell_length_c                   16.56046(18)
_cell_measurement_reflns_used    32860
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.0380
_cell_measurement_theta_min      3.8630
_cell_volume                     1070.74(2)
_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
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.6228
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9874
_diffrn_measurement_details
;
  1 omega   11.00   53.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042   38.0000 -180.0000 42

  2 omega  -92.00  -42.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  157.0000  114.7132 50

  3 omega  -88.00  -63.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  151.0000 -131.5647 25

  4 omega   35.00   86.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   57.0000 -180.0000 51

  5 omega  -19.00   56.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854  -99.0000  150.0000 75

  6 omega  -51.00   43.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854  -57.0000   30.0000 94

  7 omega   -3.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   38.0000   90.0000 92

  8 omega   35.00   94.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854  178.0000   30.0000 59

  9 omega   -4.00   78.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   57.0000  150.0000 82

 10 omega  -13.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   77.0000  -60.0000 102

 11 omega -101.00  -55.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  178.0000    0.0000 46

 12 omega  -71.00  -23.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  125.0000  101.4427 48

 13 omega  -37.00   54.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042   38.0000  -60.0000 91

 14 omega  -20.00   56.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854  -99.0000   30.0000 76

 15 omega   -3.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   38.0000   60.0000 92

 16 omega  -13.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   77.0000 -180.0000 102

 17 omega   -3.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   38.0000 -150.0000 92

 18 omega   -3.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   38.0000  -30.0000 92

 19 omega  -74.00  -27.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  130.0000   58.5847 47

 20 omega  -37.00   54.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042   38.0000   60.0000 91

 21 omega  -85.00  -35.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  147.0000   12.5487 50

 22 omega  -88.00  -37.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  151.0000 -171.4024 51

 23 omega  -90.00  -38.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  153.0000  -37.3208 52

 24 omega  -13.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   77.0000   60.0000 102

 25 omega   34.00  102.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854 -178.0000  -90.0000 68

 26 omega  -20.00   56.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854  -99.0000   60.0000 76

 27 omega  -88.00  -37.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  151.0000 -131.5647 51

 28 omega   34.00   72.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854 -178.0000  120.0000 38
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0140927000
_diffrn_orient_matrix_UB_12      0.1153299000
_diffrn_orient_matrix_UB_13      0.0117619000
_diffrn_orient_matrix_UB_21      -0.0538468000
_diffrn_orient_matrix_UB_22      0.0076629000
_diffrn_orient_matrix_UB_23      0.0167173000
_diffrn_orient_matrix_UB_31      0.0312850000
_diffrn_orient_matrix_UB_32      -0.0387631000
_diffrn_orient_matrix_UB_33      0.0383176000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59469
_diffrn_reflns_theta_full        30.0140
_diffrn_reflns_theta_max         30.3013
_diffrn_reflns_theta_min         3.67
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.146
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.1755
_exptl_crystal_size_mid          0.1167
_exptl_crystal_size_min          0.0427
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0464P)^2^+0.5042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                2870
_reflns_number_total             3116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob00735b1.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7153959--7153965.cif.'
_cod_database_code               7153959
_chemical_oxdiff_formula         'C20 H14 Si2'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01