#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:07:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180061 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/07/7050720.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_7050720
loop_
_publ_author_name
'Wai-Yeung Wong'
'Albert W.-M Lee'
'Chun-Kin Wong'
'Guo-Liang Lu'
'Hongkui Zhang'
'Tian Mo'
'Kwun-Ting Lam'
_publ_section_title
;
 Synthesis and characterisation of new oligoacetylenic silanes
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              354
_journal_page_last               360
_journal_paper_doi               10.1039/b108510g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C54 H34 Si2'
_chemical_formula_weight         738.99
_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                80.960(2)
_cell_angle_beta                 74.773(2)
_cell_angle_gamma                82.454(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0001(7)
_cell_length_b                   9.4959(9)
_cell_length_c                   14.7690(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1064.35(17)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Smart 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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6216
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.119
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          4.079
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1281P)²+0.0375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                3508
_reflns_number_total             4519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108510g.txt
_cod_data_source_block           wy0382wm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050720
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0426(5) 1.2164(4) 0.4939(2) 0.1259(13) Uani 1 1 d . . .
C2 C 0.1734(4) 1.1650(3) 0.45056(18) 0.0938(8) Uani 1 1 d . . .
C3 C 0.3353(3) 1.0974(2) 0.40113(15) 0.0778(6) Uani 1 1 d . . .
C4 C 0.3381(3) 0.9877(3) 0.34875(17) 0.0820(6) Uani 1 1 d . . .
H4A H 0.2343 0.9614 0.3422 0.098 Uiso 1 1 calc R . .
C5 C 0.4937(3) 0.9178(2) 0.30650(15) 0.0756(6) Uani 1 1 d . . .
H5A H 0.4946 0.8447 0.2711 0.091 Uiso 1 1 calc R . .
C6 C 0.6493(3) 0.9551(2) 0.31599(13) 0.0664(5) Uani 1 1 d . . .
C7 C 0.6469(3) 1.0670(2) 0.36720(16) 0.0804(6) Uani 1 1 d . . .
H7A H 0.7508 1.0939 0.3730 0.096 Uiso 1 1 calc R . .
C8 C 0.4912(4) 1.1379(3) 0.40917(17) 0.0874(7) Uani 1 1 d . . .
H8A H 0.4902 1.2129 0.4430 0.105 Uiso 1 1 calc R . .
C9 C 0.8082(3) 0.8745(2) 0.27639(13) 0.0681(5) Uani 1 1 d . . .
C10 C 0.9384(3) 0.8003(2) 0.24504(13) 0.0693(5) Uani 1 1 d . . .
C11 C 1.2360(2) 0.6175(2) 0.29899(13) 0.0644(5) Uani 1 1 d . . .
C12 C 1.3141(2) 0.5792(2) 0.35877(13) 0.0625(5) Uani 1 1 d . . .
C13 C 1.0318(2) 0.5075(2) 0.18866(12) 0.0603(4) Uani 1 1 d . . .
C14 C 0.9145(4) 0.5162(3) 0.13360(18) 0.0927(7) Uani 1 1 d . . .
H14A H 0.8764 0.6053 0.1059 0.111 Uiso 1 1 calc R . .
C15 C 0.8525(4) 0.3934(4) 0.1190(2) 0.1125(10) Uani 1 1 d . . .
H15A H 0.7724 0.4015 0.0825 0.135 Uiso 1 1 calc R . .
C16 C 0.9082(4) 0.2617(3) 0.1578(2) 0.1030(9) Uani 1 1 d . . .
H16A H 0.8675 0.1798 0.1472 0.124 Uiso 1 1 calc R . .
C17 C 1.0213(4) 0.2513(3) 0.2109(2) 0.1021(8) Uani 1 1 d . . .
H17A H 1.0598 0.1615 0.2373 0.123 Uiso 1 1 calc R . .
C18 C 1.0826(3) 0.3719(3) 0.22751(17) 0.0820(6) Uani 1 1 d . . .
H18A H 1.1601 0.3614 0.2658 0.098 Uiso 1 1 calc R . .
C19 C 1.2703(2) 0.7474(2) 0.09717(12) 0.0627(5) Uani 1 1 d . . .
C20 C 1.2247(3) 0.8731(2) 0.04298(15) 0.0791(6) Uani 1 1 d . . .
H20A H 1.1179 0.9249 0.0634 0.095 Uiso 1 1 calc R . .
C21 C 1.3387(4) 0.9214(3) -0.04180(18) 0.1012(8) Uani 1 1 d . . .
H21A H 1.3071 1.0049 -0.0781 0.121 Uiso 1 1 calc R . .
C22 C 1.4968(4) 0.8467(4) -0.07196(19) 0.1070(9) Uani 1 1 d . . .
H22A H 1.5725 0.8796 -0.1286 0.128 Uiso 1 1 calc R . .
C23 C 1.5432(4) 0.7254(4) -0.0199(2) 0.1059(9) Uani 1 1 d . . .
H23A H 1.6507 0.6749 -0.0409 0.127 Uiso 1 1 calc R . .
C24 C 1.4323(3) 0.6756(3) 0.06437(17) 0.0867(6) Uani 1 1 d . . .
H24A H 1.4669 0.5923 0.0998 0.104 Uiso 1 1 calc R . .
C25 C 1.4088(2) 0.53799(19) 0.43050(12) 0.0584(4) Uani 1 1 d . . .
C26 C 1.3208(3) 0.5010(2) 0.52458(13) 0.0686(5) Uani 1 1 d . . .
H26 H 1.2003 0.5016 0.5410 0.082 Uiso 1 1 calc R . .
C27 C 1.5877(3) 0.5362(2) 0.40698(13) 0.0680(5) Uani 1 1 d . . .
H27 H 1.6469 0.5604 0.3443 0.082 Uiso 1 1 calc R . .
H1 H -0.066(7) 1.244(6) 0.544(3) 0.202(17) Uiso 1 1 d . . .
Si1 Si 1.11938(6) 0.66972(5) 0.20643(3) 0.0571(2) Uani 1 1 d . . .
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'
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
_geom_angle_publ_flag
C1 C2 C3 177.3(3) . . ?
C4 C3 C8 119.6(2) . . ?
C4 C3 C2 120.7(3) . . ?
C8 C3 C2 119.7(2) . . ?
C5 C4 C3 120.1(2) . . ?
C4 C5 C6 120.7(2) . . ?
C5 C6 C7 119.2(2) . . ?
C5 C6 C9 119.38(19) . . ?
C7 C6 C9 121.3(2) . . ?
C8 C7 C6 120.2(2) . . ?
C7 C8 C3 120.1(2) . . ?
C10 C9 C6 176.7(2) . . ?
C9 C10 Si1 172.72(19) . . ?
C12 C11 Si1 177.97(18) . . ?
C11 C12 C25 178.1(2) . . ?
C18 C13 C14 116.42(19) . . ?
C18 C13 Si1 122.23(14) . . ?
C14 C13 Si1 121.34(16) . . ?
C13 C14 C15 120.9(2) . . ?
C16 C15 C14 120.6(2) . . ?
C17 C16 C15 119.3(2) . . ?
C16 C17 C18 121.1(3) . . ?
C13 C18 C17 121.7(2) . . ?
C24 C19 C20 117.6(2) . . ?
C24 C19 Si1 119.72(16) . . ?
C20 C19 Si1 122.59(17) . . ?
C19 C20 C21 120.2(3) . . ?
C22 C21 C20 120.3(3) . . ?
C23 C22 C21 120.1(3) . . ?
C22 C23 C24 120.5(3) . . ?
C23 C24 C19 121.2(2) . . ?
C27 C25 C26 119.47(15) . . ?
C27 C25 C12 120.15(16) . . ?
C26 C25 C12 120.38(17) . . ?
C27 C26 C25 119.99(18) 2_866 . ?
C26 C27 C25 120.54(17) 2_866 . ?
C10 Si1 C11 109.44(9) . . ?
C10 Si1 C13 108.42(9) . . ?
C11 Si1 C13 107.52(9) . . ?
C10 Si1 C19 110.06(9) . . ?
C11 Si1 C19 109.20(9) . . ?
C13 Si1 C19 112.15(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.164(4) . ?
C2 C3 1.433(3) . ?
C3 C4 1.387(3) . ?
C3 C8 1.391(4) . ?
C4 C5 1.373(3) . ?
C5 C6 1.385(3) . ?
C6 C7 1.393(3) . ?
C6 C9 1.427(3) . ?
C7 C8 1.376(3) . ?
C9 C10 1.206(3) . ?
C10 Si1 1.810(2) . ?
C11 C12 1.197(2) . ?
C11 Si1 1.8221(18) . ?
C12 C25 1.436(2) . ?
C13 C18 1.380(3) . ?
C13 C14 1.381(3) . ?
C13 Si1 1.855(2) . ?
C14 C15 1.392(4) . ?
C15 C16 1.361(4) . ?
C16 C17 1.331(4) . ?
C17 C18 1.382(3) . ?
C19 C24 1.386(3) . ?
C19 C20 1.391(3) . ?
C19 Si1 1.855(2) . ?
C20 C21 1.393(4) . ?
C21 C22 1.367(4) . ?
C22 C23 1.347(4) . ?
C23 C24 1.380(4) . ?
C25 C27 1.380(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.375(2) 2_866 ?
C27 C26 1.375(2) 2_866 ?
