#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:46:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180095 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/41/7054198.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_7054198
loop_
_publ_author_name
'Glöcklhofer, Florian'
'Lumpi, Daniel'
'Stöger, Berthold'
'Fröhlich, Johannes'
_publ_section_title
;
 Multigram synthesis of bis[(trimethylsilyl)ethynyl]benzenes suitable for
 post-polymerization modification
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2229
_journal_paper_doi               10.1039/c4nj00011k
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C28 H46 Se2 Si2'
_chemical_formula_weight         596.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.1861(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.0042(5)
_cell_length_b                   6.2978(16)
_cell_length_c                   19.0383(12)
_cell_measurement_reflns_used    10163
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     3164.8(8)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29806
_diffrn_reflns_theta_full        27.2
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.425
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.2521
_exptl_crystal_description       rod
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.00
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    92
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.0256
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0436
_reflns_number_gt                2452
_reflns_number_total             3595
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            c4nj00011k2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 
;
_cod_database_code               7054198
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Se1 Se 0.652049(11) -0.01308(6) 0.046584(16) Uani 0.02989(11) 8 1 d
Si1 Si 0.66289(3) -0.54395(13) 0.24047(4) Uani 0.0218(3) 8 1 d
C1 C 0.72898(10) -0.3268(5) 0.05571(14) Uani 0.0205(9) 8 1 d
C2 C 0.70828(10) -0.1441(5) 0.01811(14) Uani 0.0183(9) 8 1 d
C3 C 0.72992(10) -0.0700(5) -0.03727(14) Uani 0.0215(9) 8 1 d
C4 C 0.70844(10) -0.4061(5) 0.11439(15) Uani 0.0200(9) 8 1 d
C5 C 0.69090(11) -0.4686(5) 0.16349(15) Uani 0.0256(10) 8 1 d
C6 C 0.70098(12) -0.4197(5) 0.32195(15) Uani 0.0322(11) 8 1 d
C7 C 0.59694(11) -0.4402(6) 0.21963(16) Uani 0.0387(13) 8 1 d
C8 C 0.66327(12) -0.8367(5) 0.25098(15) Uani 0.0330(12) 8 1 d
C9 C 0.63969(10) 0.2171(5) -0.02303(14) Uani 0.0263(10) 8 1 d
C10 C 0.59394(10) 0.3476(5) -0.01458(15) Uani 0.0288(11) 8 1 d
C11 C 0.58161(11) 0.5122(5) -0.07395(16) Uani 0.0343(11) 8 1 d
C12 C 0.53623(11) 0.6541(5) -0.06980(17) Uani 0.0346(12) 8 1 d
C13 C 0.52648(13) 0.8200(6) -0.1285(2) Uani 0.0508(15) 8 1 d
C14 C 0.48201(15) 0.9644(7) -0.1261(2) Uani 0.0691(19) 8 1 d
H1c3 H 0.716269 0.054629 -0.063357 Uiso 0.0257 8 1 d
H1c6 H 0.685269 -0.445478 0.361915 Uiso 0.0386 8 1 d
H2c6 H 0.734439 -0.479484 0.331844 Uiso 0.0386 8 1 d
H3c6 H 0.703068 -0.269493 0.314495 Uiso 0.0386 8 1 d
H1c7 H 0.580214 -0.478204 0.257602 Uiso 0.0464 8 1 d
H2c7 H 0.597622 -0.288411 0.215314 Uiso 0.0464 8 1 d
H3c7 H 0.578933 -0.500433 0.175223 Uiso 0.0464 8 1 d
H1c8 H 0.643618 -0.900253 0.208235 Uiso 0.0396 8 1 d
H2c8 H 0.697491 -0.887843 0.258783 Uiso 0.0396 8 1 d
H3c8 H 0.648905 -0.873686 0.291362 Uiso 0.0396 8 1 d
H1c10 H 0.601059 0.417653 0.031238 Uiso 0.0346 8 1 d
H2c10 H 0.565338 0.255552 -0.016691 Uiso 0.0346 8 1 d
H1c11 H 0.575755 0.442598 -0.119816 Uiso 0.0412 8 1 d
H2c11 H 0.610868 0.599159 -0.073601 Uiso 0.0412 8 1 d
H1c12 H 0.506549 0.567758 -0.072884 Uiso 0.0415 8 1 d
H2c12 H 0.541945 0.722691 -0.023767 Uiso 0.0415 8 1 d
H1c13 H 0.521274 0.751532 -0.174566 Uiso 0.061 8 1 d
H2c13 H 0.556436 0.904123 -0.126203 Uiso 0.061 8 1 d
H1c14 H 0.47677 1.05934 -0.16645 Uiso 0.0829 8 1 d
H2c14 H 0.452116 0.880207 -0.127999 Uiso 0.0829 8 1 d
H3c14 H 0.488951 1.045057 -0.082349 Uiso 0.0829 8 1 d
H1c9 H 0.669007 0.306999 -0.016507 Uiso 0.0316 8 1 d
H2c9 H 0.634002 0.159421 -0.07075 Uiso 0.0316 8 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Se -0.0929 2.2259 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C5 Si1 C6 . . 108.00(14)
C5 Si1 C7 . . 105.93(14)
C5 Si1 C8 . . 110.31(15)
C6 Si1 C7 . . 111.68(15)
C6 Si1 C8 . . 109.97(13)
C7 Si1 C8 . . 110.84(15)
C2 C1 C3 . 7_645 120.3(3)
C2 C1 C4 . . 120.2(3)
C3 C1 C4 7_645 . 119.5(3)
C1 C2 C3 . . 118.4(3)
C1 C3 C2 7_645 . 121.3(3)
C1 C3 H1c3 7_645 . 119.35
C2 C3 H1c3 . . 119.35
C1 C4 C5 . . 178.8(3)
Si1 C5 C4 . . 175.7(3)
Si1 C6 H1c6 . . 109.47
Si1 C6 H2c6 . . 109.47
Si1 C6 H3c6 . . 109.47
H1c6 C6 H2c6 . . 109.47
H1c6 C6 H3c6 . . 109.47
H2c6 C6 H3c6 . . 109.47
Si1 C7 H1c7 . . 109.47
Si1 C7 H2c7 . . 109.47
Si1 C7 H3c7 . . 109.47
H1c7 C7 H2c7 . . 109.47
H1c7 C7 H3c7 . . 109.47
H2c7 C7 H3c7 . . 109.47
Si1 C8 H1c8 . . 109.47
Si1 C8 H2c8 . . 109.47
Si1 C8 H3c8 . . 109.47
H1c8 C8 H2c8 . . 109.47
H1c8 C8 H3c8 . . 109.47
H2c8 C8 H3c8 . . 109.47
C10 C9 H1c9 . . 109.47
C10 C9 H2c9 . . 109.47
H1c9 C9 H2c9 . . 107.97
C9 C10 C11 . . 110.2(3)
C9 C10 H1c10 . . 109.47
C9 C10 H2c10 . . 109.47
C11 C10 H1c10 . . 109.47
C11 C10 H2c10 . . 109.47
H1c10 C10 H2c10 . . 108.69
C10 C11 C12 . . 114.3(3)
C10 C11 H1c11 . . 109.47
C10 C11 H2c11 . . 109.47
C12 C11 H1c11 . . 109.47
C12 C11 H2c11 . . 109.47
H1c11 C11 H2c11 . . 104.13
C11 C12 C13 . . 112.4(3)
C11 C12 H1c12 . . 109.47
C11 C12 H2c12 . . 109.47
C13 C12 H1c12 . . 109.47
C13 C12 H2c12 . . 109.47
H1c12 C12 H2c12 . . 106.37
C12 C13 C14 . . 114.0(3)
C12 C13 H1c13 . . 109.47
C12 C13 H2c13 . . 109.47
C14 C13 H1c13 . . 109.47
C14 C13 H2c13 . . 109.47
H1c13 C13 H2c13 . . 104.47
C13 C14 H1c14 . . 109.47
C13 C14 H2c14 . . 109.47
C13 C14 H3c14 . . 109.47
H1c14 C14 H2c14 . . 109.47
H1c14 C14 H3c14 . . 109.47
H2c14 C14 H3c14 . . 109.47
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Si1 C5 . 1.848(3)
Si1 C6 . 1.845(3)
Si1 C7 . 1.859(3)
Si1 C8 . 1.855(3)
C1 C2 . 1.407(4)
C1 C3 7_645 1.393(4)
C1 C4 . 1.437(4)
C2 C3 . 1.389(4)
C3 H1c3 . 0.96
C4 C5 . 1.200(4)
C6 H1c6 . 0.96
C6 H2c6 . 0.96
C6 H3c6 . 0.96
C7 H1c7 . 0.96
C7 H2c7 . 0.96
C7 H3c7 . 0.96
C8 H1c8 . 0.96
C8 H2c8 . 0.96
C8 H3c8 . 0.96
C9 C10 . 1.521(4)
C9 H1c9 . 0.96
C9 H2c9 . 0.96
C10 C11 . 1.518(4)
C10 H1c10 . 0.96
C10 H2c10 . 0.96
C11 C12 . 1.532(4)
C11 H1c11 . 0.96
C11 H2c11 . 0.96
C12 C13 . 1.513(5)
C12 H1c12 . 0.96
C12 H2c12 . 0.96
C13 C14 . 1.515(6)
C13 H1c13 . 0.96
C13 H2c13 . 0.96
C14 H1c14 . 0.96
C14 H2c14 . 0.96
C14 H3c14 . 0.96
