#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:36:45 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178659 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/70/4077057.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_4077057
loop_
_publ_author_name
'Wong, Wai-Yeung'
'Choi, Ka-Ho'
'Lu, Guo-Liang'
'Lin, Zhenyang'
_publ_section_title
;
 Bis(alkynyl) Mercury(II) Complexes of Oligothiophenes and Bithiazoles
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4475
_journal_paper_doi               10.1021/om020517e
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C30 H32 N2 O2 S2 Si2'
_chemical_formula_weight         572.88
_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                97.465(2)
_cell_angle_beta                 100.537(2)
_cell_angle_gamma                97.548(2)
_cell_formula_units_Z            1
_cell_length_a                   5.7604(6)
_cell_length_b                   11.6894(12)
_cell_length_c                   11.9504(13)
_cell_measurement_temperature    293(2)
_cell_volume                     774.42(14)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3890
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1091P)²+0.0000P] where P=(Fo²+2Fc²)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                1994
_reflns_number_total             2670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020517e.cif
_cod_data_source_block           wy0224wm
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077057
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
C1 C 0.3470(5) 0.3512(2) 0.6250(2) 0.0514(6) Uani 1 1 d .
C2 C 0.4423(5) 0.4697(2) 0.6472(2) 0.0491(6) Uani 1 1 d .
C3 C 0.0961(5) 0.4755(2) 0.5329(2) 0.0510(6) Uani 1 1 d .
C4 C 0.4470(5) 0.2542(2) 0.6626(2) 0.0538(7) Uani 1 1 d .
C5 C 0.5278(5) 0.1709(2) 0.6930(3) 0.0607(7) Uani 1 1 d .
C6 C 0.4741(10) -0.0421(6) 0.8014(9) 0.268(6) Uani 1 1 d .
H6A H 0.5582 -0.0970 0.8386 0.402 Uiso 1 1 calc R
H6B H 0.3458 -0.0836 0.7411 0.402 Uiso 1 1 calc R
H6C H 0.4101 0.0048 0.8568 0.402 Uiso 1 1 calc R
C7 C 0.7895(11) -0.0226(4) 0.6208(4) 0.136(2) Uani 1 1 d .
H7A H 0.9034 -0.0700 0.6500 0.204 Uiso 1 1 calc R
H7B H 0.8654 0.0351 0.5831 0.204 Uiso 1 1 calc R
H7C H 0.6587 -0.0710 0.5667 0.204 Uiso 1 1 calc R
C8 C 0.9414(10) 0.1220(5) 0.8533(4) 0.154(3) Uani 1 1 d .
H8A H 0.8898 0.1658 0.9152 0.230 Uiso 1 1 calc R
H8B H 1.0442 0.1736 0.8204 0.230 Uiso 1 1 calc R
H8C H 1.0272 0.0633 0.8822 0.230 Uiso 1 1 calc R
C9 C 0.6711(5) 0.5283(2) 0.7210(2) 0.0506(6) Uani 1 1 d .
C10 C 0.8393(5) 0.4701(3) 0.7777(2) 0.0567(7) Uani 1 1 d .
C11 C 1.0507(6) 0.5289(3) 0.8478(3) 0.0622(7) Uani 1 1 d .
C12 C 1.0988(5) 0.6488(2) 0.8624(3) 0.0609(7) Uani 1 1 d .
C13 C 0.9322(7) 0.7079(3) 0.8052(3) 0.0759(10) Uani 1 1 d .
C14 C 0.7280(6) 0.6504(3) 0.7370(3) 0.0682(8) Uani 1 1 d .
C15 C 1.4718(7) 0.6599(4) 0.9934(4) 0.0836(10) Uani 1 1 d .
N1 N 0.2923(4) 0.53776(18) 0.59306(18) 0.0515(6) Uani 1 1 d .
O1 O 1.2994(4) 0.71623(19) 0.9300(2) 0.0816(7) Uani 1 1 d .
S1 S 0.06840(13) 0.32720(6) 0.53458(6) 0.0575(3) Uani 1 1 d .
Si1 Si 0.67674(15) 0.05072(7) 0.74095(8) 0.0659(3) Uani 1 1 d .
H5 H 1.161(6) 0.487(3) 0.884(3) 0.089(11) Uiso 1 1 d .
H6 H 0.808(5) 0.391(3) 0.762(2) 0.064(8) Uiso 1 1 d .
H7 H 0.619(6) 0.691(3) 0.701(3) 0.084(10) Uiso 1 1 d .
H1 H 1.576(7) 0.730(4) 1.030(3) 0.101(12) Uiso 1 1 d .
H2 H 1.412(7) 0.603(4) 1.043(4) 0.125(16) Uiso 1 1 d .
H4 H 0.973(7) 0.780(3) 0.819(3) 0.099(12) Uiso 1 1 d .
H3 H 1.546(6) 0.604(3) 0.951(3) 0.088(11) Uiso 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C2 C1 C4 129.9(3) . .
C2 C1 S1 110.71(19) . .
C4 C1 S1 119.3(2) . .
N1 C2 C1 113.0(2) . .
N1 C2 C9 118.3(2) . .
C1 C2 C9 128.7(2) . .
N1 C3 C3 123.7(3) . 2_566
N1 C3 S1 116.03(18) . .
C3 C3 S1 120.3(3) 2_566 .
C5 C4 C1 178.8(3) . .
C4 C5 Si1 175.2(3) . .
C10 C9 C14 116.3(3) . .
C10 C9 C2 124.0(2) . .
C14 C9 C2 119.7(2) . .
C9 C10 C11 122.1(3) . .
C12 C11 C10 119.9(3) . .
O1 C12 C11 125.2(3) . .
O1 C12 C13 116.3(3) . .
C11 C12 C13 118.5(3) . .
C14 C13 C12 121.3(3) . .
C13 C14 C9 121.9(3) . .
C3 N1 C2 111.8(2) . .
C12 O1 C15 118.4(3) . .
C3 S1 C1 88.46(12) . .
C6 Si1 C5 108.77(18) . .
C6 Si1 C7 115.4(4) . .
C5 Si1 C7 109.21(17) . .
C6 Si1 C8 110.5(4) . .
C5 Si1 C8 105.40(19) . .
C7 Si1 C8 107.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.393(4) .
C1 C4 1.424(3) .
C1 S1 1.730(3) .
C2 N1 1.382(3) .
C2 C9 1.472(4) .
C3 N1 1.294(4) .
C3 C3 1.462(5) 2_566
C3 S1 1.723(3) .
C4 C5 1.203(4) .
C5 Si1 1.839(3) .
C6 Si1 1.801(5) .
C7 Si1 1.840(4) .
C8 Si1 1.857(5) .
C9 C10 1.383(4) .
C9 C14 1.402(4) .
C10 C11 1.384(4) .
C11 C12 1.374(4) .
C12 O1 1.366(4) .
C12 C13 1.386(4) .
C13 C14 1.342(5) .
C15 O1 1.421(5) .
