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_7154062
_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 Sn2, 0.25(C6 H14)'
_chemical_formula_sum            'C25.5 H29.5 Sn2'
_chemical_formula_weight         573.34
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-07-26
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                80.6982(15)
_cell_angle_beta                 74.6369(17)
_cell_angle_gamma                86.9597(15)
_cell_formula_units_Z            8
_cell_length_a                   15.3809(3)
_cell_length_b                   15.4149(3)
_cell_length_c                   21.7315(4)
_cell_measurement_reflns_used    40194
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      32.6810
_cell_measurement_theta_min      3.4030
_cell_volume                     4902.70(17)
_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      99.99(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.8742
_diffrn_measurement_details
;
  1 omega  -75.00  -27.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  131.0000  -57.6174 48

  2 omega  -82.00   10.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -77.0000  -60.0000 92

  3 omega  -38.00   54.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235   38.0000  -60.0000 92

  4 omega  -85.00   -8.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -57.0000   30.0000 77

  5 omega  -51.00   11.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -57.0000   30.0000 62

  6 omega    8.00   89.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   38.0000  -60.0000 81

  7 omega   41.00   75.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -       17.5485 -130.0000  -75.5576 34

  8 omega   -8.00   86.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   57.0000 -180.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0418587000
_diffrn_orient_matrix_UB_12      0.0227224000
_diffrn_orient_matrix_UB_13      0.0028002000
_diffrn_orient_matrix_UB_21      0.0070338000
_diffrn_orient_matrix_UB_22      0.0053083000
_diffrn_orient_matrix_UB_23      -0.0339913000
_diffrn_orient_matrix_UB_31      -0.0220417000
_diffrn_orient_matrix_UB_32      -0.0403713000
_diffrn_orient_matrix_UB_33      0.0031705000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            85614
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.991
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  1.077
_exptl_absorpt_correction_T_min  0.746
_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    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.1984
_exptl_crystal_size_mid          0.1456
_exptl_crystal_size_min          0.0558
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         28567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+2.1994P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24838
_reflns_number_total             28567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7153963
_cod_data_source_file            c4ob00735b1.cif
_cod_data_source_block           compound8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2017-03-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C102 H118 Sn8'
_cod_original_formula_weight         2293.48
_cod_original_formula_moiety         '4(C24 H26 Sn2), C6 H14'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4902.71(16)
_cod_database_code               7154062
_chemical_oxdiff_formula         'C102 H118 Sn8'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_shelx_res_checksum              65845
_shelxl_version_number           2013-2