#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:58:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180325 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/39/7153965.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7153965
loop_
_publ_author_name
'Lamm, Jan-Hendrik'
'Glatthor, Johanna'
'Weddeling, Jan-Henrik'
'Mix, Andreas'
'Chmiel, Jasmin'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
_publ_section_title
;
 Polyalkynylanthracenes - syntheses, structures and their behaviour
 towards UV irradiation.
;
_journal_issue                   37
_journal_name_full               'Organic & 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         'C38 H32 Cl4 Si2'
_chemical_formula_sum            'C38 H32 Cl4 Si2'
_chemical_formula_weight         686.62
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.973(5)
_cell_angle_beta                 99.303(5)
_cell_angle_gamma                101.673(4)
_cell_formula_units_Z            1
_cell_length_a                   7.5761(6)
_cell_length_b                   10.0339(8)
_cell_length_c                   12.7454(8)
_cell_measurement_reflns_used    31114
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     856.46(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11464
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_correction_T_min  0.8787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0347
_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/[σ²(Fo²)+(0.0452P)²+0.4940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                2605
_reflns_number_total             2930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob00735b1.cif
_cod_data_source_block           compound_anti-19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7153959--7153965.cif.
;
_cod_original_cell_volume        856.46(11)
_cod_database_code               7153965
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.29180(7) 0.93647(5) 0.74900(4) 0.02935(15) Uani 1 1 d .
Cl2 Cl 0.44597(7) 0.47643(6) 0.73500(4) 0.03123(15) Uani 1 1 d .
Si1 Si -0.12136(7) 0.23897(6) -0.02667(5) 0.02693(16) Uani 1 1 d .
C1 C 0.2154(2) 0.8495(2) 0.59765(16) 0.0222(4) Uani 1 1 d .
C2 C 0.1613(2) 0.6950(2) 0.54179(16) 0.0205(4) Uani 1 1 d .
C3 C 0.1744(2) 0.5946(2) 0.60560(16) 0.0205(4) Uani 1 1 d .
H3 H 0.2719 0.6530 0.6807 0.025 Uiso 1 1 calc R
C4 C 0.2383(2) 0.4655(2) 0.53480(16) 0.0209(4) Uani 1 1 d .
C5 C 0.3622(2) 0.4053(2) 0.58451(16) 0.0230(4) Uani 1 1 d .
C6 C 0.4181(2) 0.2875(2) 0.51729(17) 0.0258(4) Uani 1 1 d .
H6 H 0.5029 0.2488 0.5529 0.031 Uiso 1 1 calc R
C7 C 0.3502(3) 0.2263(2) 0.39779(18) 0.0265(4) Uani 1 1 d .
H7 H 0.3893 0.1459 0.3511 0.032 Uiso 1 1 calc R
C8 C 0.2247(2) 0.2819(2) 0.34570(17) 0.0236(4) Uani 1 1 d .
H8 H 0.1772 0.2391 0.2636 0.028 Uiso 1 1 calc R
C9 C 0.1691(2) 0.4001(2) 0.41403(16) 0.0208(4) Uani 1 1 d .
C10 C 0.0225(2) 0.4615(2) 0.36381(16) 0.0206(4) Uani 1 1 d .
C11 C 0.0925(2) 0.6309(2) 0.42088(16) 0.0216(4) Uani 1 1 d .
C12 C 0.0827(3) 0.7191(2) 0.35887(17) 0.0247(4) Uani 1 1 d .
H12 H 0.0351 0.6743 0.2768 0.030 Uiso 1 1 calc R
C13 C 0.1425(3) 0.8731(2) 0.41674(18) 0.0288(4) Uani 1 1 d .
H13 H 0.1382 0.9332 0.3738 0.035 Uiso 1 1 calc R
C14 C 0.2082(3) 0.9394(2) 0.53641(18) 0.0269(4) Uani 1 1 d .
H14 H 0.2477 1.0447 0.5762 0.032 Uiso 1 1 calc R
C15 C -0.0170(2) 0.4033(2) 0.23633(17) 0.0234(4) Uani 1 1 d .
C16 C -0.0558(3) 0.3492(2) 0.13132(17) 0.0267(4) Uani 1 1 d .
C17 C -0.2877(3) 0.3099(3) -0.1009(2) 0.0372(5) Uani 1 1 d .
H17A H -0.3919 0.3162 -0.0644 0.056 Uiso 1 1 calc R
H17B H -0.3352 0.2420 -0.1832 0.056 Uiso 1 1 calc R
H17C H -0.2238 0.4089 -0.0943 0.056 Uiso 1 1 calc R
C18 C 0.0960(3) 0.2488(3) -0.07785(19) 0.0360(5) Uani 1 1 d .
H18A H 0.1419 0.3470 -0.0784 0.054 Uiso 1 1 calc R
H18B H 0.0694 0.1719 -0.1566 0.054 Uiso 1 1 calc R
H18C H 0.1910 0.2326 -0.0254 0.054 Uiso 1 1 calc R
C19 C -0.2368(3) 0.0451(2) -0.04761(19) 0.0366(5) Uani 1 1 d .
H19A H -0.1535 0.0126 -0.0009 0.055 Uiso 1 1 calc R
H19B H -0.2643 -0.0214 -0.1299 0.055 Uiso 1 1 calc R
H19C H -0.3531 0.0424 -0.0231 0.055 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C16 Si1 C17 110.31(10) . .
C16 Si1 C18 108.03(9) . .
C17 Si1 C18 111.73(10) . .
C16 Si1 C19 105.50(9) . .
C17 Si1 C19 109.88(10) . .
C18 Si1 C19 111.20(10) . .
C14 C1 C2 121.92(18) . .
C14 C1 Cl1 117.86(15) . .
C2 C1 Cl1 120.21(14) . .
C1 C2 C11 117.89(16) . .
C1 C2 C3 123.11(17) . .
C11 C2 C3 119.00(16) . .
C4 C3 C2 109.08(14) . .
C4 C3 C10 111.96(14) . 2_566
C2 C3 C10 112.17(14) . 2_566
C4 C3 H3 107.8 . .
C2 C3 H3 107.8 . .
C10 C3 H3 107.8 2_566 .
C9 C4 C5 117.64(17) . .
C9 C4 C3 119.21(16) . .
C5 C4 C3 123.14(17) . .
C6 C5 C4 121.68(18) . .
C6 C5 Cl2 118.30(14) . .
C4 C5 Cl2 120.00(15) . .
C5 C6 C7 119.61(17) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C8 120.20(18) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C9 C8 C7 119.74(18) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C4 121.12(17) . .
C8 C9 C10 122.81(17) . .
C4 C9 C10 116.00(16) . .
C15 C10 C11 112.34(15) . .
C15 C10 C9 111.33(15) . .
C11 C10 C9 108.01(14) . .
C15 C10 C3 106.54(14) . 2_566
C11 C10 C3 109.60(14) . 2_566
C9 C10 C3 108.99(13) . 2_566
C12 C11 C2 120.77(18) . .
C12 C11 C10 122.88(17) . .
C2 C11 C10 116.29(15) . .
C11 C12 C13 120.00(18) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.44(18) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C1 118.94(18) . .
C13 C14 H14 120.5 . .
C1 C14 H14 120.5 . .
C16 C15 C10 176.65(19) . .
C15 C16 Si1 171.19(17) . .
Si1 C17 H17A 109.5 . .
Si1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Si1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Si1 C18 H18A 109.5 . .
Si1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
Si1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
Si1 C19 H19A 109.5 . .
Si1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
Si1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C1 1.7456(19) .
Cl2 C5 1.7419(19) .
Si1 C16 1.840(2) .
Si1 C17 1.857(2) .
Si1 C18 1.864(2) .
Si1 C19 1.866(2) .
C1 C14 1.391(3) .
C1 C2 1.391(3) .
C2 C11 1.398(3) .
C2 C3 1.512(2) .
C3 C4 1.512(3) .
C3 C10 1.643(2) 2_566
C3 H3 1.0000 .
C4 C9 1.397(3) .
C4 C5 1.399(3) .
C5 C6 1.380(3) .
C6 C7 1.382(3) .
C6 H6 0.9500 .
C7 C8 1.390(3) .
C7 H7 0.9500 .
C8 C9 1.387(3) .
C8 H8 0.9500 .
C9 C10 1.534(2) .
C10 C15 1.471(3) .
C10 C11 1.525(3) .
C10 C3 1.643(2) 2_566
C11 C12 1.387(3) .
C12 C13 1.388(3) .
C12 H12 0.9500 .
C13 C14 1.382(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.209(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
