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_7154061
_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'
_chemical_formula_sum            'C24 H26 Sn2'
_chemical_formula_weight         551.83
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_date             2013-08-05
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.563(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4064(2)
_cell_length_b                   6.07068(12)
_cell_length_c                   16.7481(4)
_cell_measurement_reflns_used    26380
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      32.4960
_cell_measurement_theta_min      3.8870
_cell_volume                     1122.46(4)
_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      100.01(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9669
_diffrn_measurement_details
;
  1 omega  -70.00  -33.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  123.0000 -172.4622 37

  2 omega  -51.00   48.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -77.0000  150.0000 99

  3 omega  -52.00   32.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -38.0000 -120.0000 84

  4 omega   -3.00   89.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485   77.0000  -90.0000 92

  5 omega  -51.00   36.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -38.0000    0.0000 87

  6 omega    5.00   89.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485   38.0000   60.0000 84

  7 omega  -13.00   89.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485   77.0000  150.0000 102

  8 omega  -12.00   56.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -99.0000  -30.0000 68

  9 omega    7.00   75.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485 -131.0000  142.4170 68

 10 omega  -88.00   13.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -77.0000  -90.0000 101

 11 omega -101.00  -55.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  178.0000  -60.0000 46

 12 omega -101.00  -55.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  178.0000  120.0000 46

 13 omega  -51.00   43.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -57.0000   90.0000 94

 14 omega  -20.00   56.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -99.0000    0.0000 76

 15 omega   -3.00   89.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485   38.0000   90.0000 92

 16 omega   -3.00   89.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485   38.0000 -180.0000 92

 17 omega  -81.00  -32.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  141.0000  -98.9085 49

 18 omega  -90.00  -38.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  153.0000  115.0427 52

 19 omega    6.00   75.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485 -131.0000  142.4170 69

 20 omega    6.00   75.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485 -131.0000   67.2737 69

 21 omega  -51.00  -49.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -57.0000  150.0000 2
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0138268000
_diffrn_orient_matrix_UB_12      0.1075895000
_diffrn_orient_matrix_UB_13      0.0113900000
_diffrn_orient_matrix_UB_21      0.0581919000
_diffrn_orient_matrix_UB_22      0.0074808000
_diffrn_orient_matrix_UB_23      0.0277258000
_diffrn_orient_matrix_UB_31      0.0234566000
_diffrn_orient_matrix_UB_32      0.0449019000
_diffrn_orient_matrix_UB_33      -0.0318928000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            47899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         3.584
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  1.067
_exptl_absorpt_correction_T_min  0.619
_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    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.2805
_exptl_crystal_size_mid          0.0836
_exptl_crystal_size_min          0.0656
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.091
_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     121
_refine_ls_number_reflns         3274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+1.3884P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2966
_reflns_number_total             3274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7153962
_cod_data_source_file            c4ob00735b1.cif
_cod_data_source_block           compound7
_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 
;
_cod_database_code               7154061
_chemical_oxdiff_formula         'C24 H26 Sn2'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_shelx_res_checksum              80538
_shelxl_version_number           2013-2