#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:53:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179819 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/15/7011529.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_7011529
loop_
_publ_author_name
'Khan, Muhammad S.'
'Al-Mandhary, Muna R. A.'
'Al-Suti, Mohammad K.'
'Feeder, Neil'
'Nahar, Saifun'
'Köhler, Anna'
'Friend, Richard H.'
'Wilson, Paul J.'
'Raithby, Paul R.'
_publ_section_title
;
 Synthesis, characterisation and electronic properties of a series of
 platinum(ii) poly-ynes containing novel thienyl-pyridine linker groups
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2441
_journal_paper_doi               10.1039/b201073a
_journal_year                    2002
_chemical_formula_sum            'C23 H25 N S2 Si2'
_chemical_formula_weight         435.74
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.605(3)
_cell_length_b                   5.744(2)
_cell_length_c                   11.719(2)
_cell_measurement_reflns_used    3641
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.33
_cell_volume                     1177.6(5)
_computing_cell_refinement       'Rigaku Axis II control package'
_computing_data_collection       'Rigaku Axis II control package'
_computing_data_reduction        TeXsan
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'R-Axis IIc'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.1217
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3641
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  0.9671
_exptl_absorpt_correction_T_min  0.8770
_exptl_absorpt_correction_type   'Interframe scaling'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.112(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.202
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0511P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                1397
_reflns_number_total             1999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201073a.txt
_cod_data_source_block           pr9818
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7011529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.84409(5) 0.25963(14) 0.26071(7) 0.0468(3) Uani 1 d . . .
Si1 Si 0.64400(5) 0.57825(17) -0.10298(7) 0.0456(3) Uani 1 d . . .
C1 C 0.5831(2) 0.7411(7) -0.0109(3) 0.0653(11) Uani 1 d . . .
H1A H 0.5420 0.8199 -0.0594 0.078 Uiso 1 calc R . .
H1B H 0.6142 0.8569 0.0345 0.078 Uiso 1 calc R . .
H1C H 0.5610 0.6325 0.0408 0.078 Uiso 1 calc R . .
C2 C 0.6977(2) 0.7818(6) -0.1863(3) 0.0572(10) Uani 1 d . . .
H2A H 0.6621 0.8645 -0.2424 0.069 Uiso 1 calc R . .
H2B H 0.7344 0.6943 -0.2265 0.069 Uiso 1 calc R . .
H2C H 0.7252 0.8945 -0.1340 0.069 Uiso 1 calc R . .
C3 C 0.5863(2) 0.3782(7) -0.2023(3) 0.0660(11) Uani 1 d . . .
H3A H 0.5471 0.4673 -0.2497 0.079 Uiso 1 calc R . .
H3B H 0.5617 0.2615 -0.1578 0.079 Uiso 1 calc R . .
H3C H 0.6197 0.3002 -0.2519 0.079 Uiso 1 calc R . .
C4 C 0.7116(2) 0.4009(6) -0.0079(3) 0.0506(9) Uani 1 d . . .
C5 C 0.7555(2) 0.2844(6) 0.0541(3) 0.0485(8) Uani 1 d . . .
C6 C 0.8090(2) 0.1512(6) 0.1274(2) 0.0467(8) Uani 1 d . . .
C7 C 0.8399(2) -0.0625(6) 0.1090(3) 0.0526(9) Uani 1 d . . .
H7 H 0.8273 -0.1517 0.0412 0.063 Uiso 1 calc R . .
C8 C 0.8924(2) -0.1352(6) 0.2019(3) 0.0537(9) Uani 1 d . . .
H8 H 0.9188 -0.2795 0.2027 0.064 Uiso 1 calc R . .
C9 C 0.90187(18) 0.0199(5) 0.2905(3) 0.0440(8) Uani 1 d . . .
C10 C 0.95196(18) 0.0083(6) 0.3992(3) 0.0441(8) Uani 1 d . . .
C12 C 0.95706(19) 0.1950(6) 0.4695(3) 0.0564(9) Uani 0.50 d P . 1
H12 H 0.9275 0.3302 0.4495 0.068 Uiso 0.50 calc PR . 1
C11 C 0.9948(2) -0.1890(6) 0.4299(3) 0.0573(10) Uani 0.50 d P . 1
H11 H 0.9908 -0.3212 0.3809 0.069 Uiso 0.50 calc PR . 1
N1 N 0.95706(19) 0.1950(6) 0.4695(3) 0.0564(9) Uani 0.50 d P . 2
C11' C 0.9948(2) -0.1890(6) 0.4299(3) 0.0573(10) Uani 0.50 d P . 2
H11' H 0.9908 -0.3212 0.3809 0.069 Uiso 0.50 calc PR . 2
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'
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
C9 S1 C6 92.23(16) . . ?
C4 Si1 C2 109.53(17) . . ?
C4 Si1 C3 107.95(17) . . ?
C2 Si1 C3 109.68(17) . . ?
C4 Si1 C1 107.64(16) . . ?
C2 Si1 C1 110.52(18) . . ?
C3 Si1 C1 111.45(19) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 Si1 179.7(4) . . ?
C4 C5 C6 178.5(4) . . ?
C7 C6 C5 129.3(3) . . ?
C7 C6 S1 110.9(3) . . ?
C5 C6 S1 119.8(2) . . ?
C6 C7 C8 112.4(3) . . ?
C6 C7 H7 123.8 . . ?
C8 C7 H7 123.8 . . ?
C9 C8 C7 114.1(3) . . ?
C9 C8 H8 123.0 . . ?
C7 C8 H8 123.0 . . ?
C8 C9 C10 129.9(3) . . ?
C8 C9 S1 110.4(3) . . ?
C10 C9 S1 119.7(2) . . ?
C12 C10 C11 119.6(3) . . ?
C12 C10 C9 119.1(3) . . ?
C11 C10 C9 121.3(3) . . ?
C10 C12 C11 119.8(3) . 3_756 ?
C10 C12 H12 120.1 . . ?
C11 C12 H12 120.1 3_756 . ?
C12 C11 C10 120.6(3) 3_756 . ?
C12 C11 H11 119.7 3_756 . ?
C10 C11 H11 119.7 . . ?
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
S1 C9 1.724(3) . ?
S1 C6 1.731(3) . ?
Si1 C4 1.844(4) . ?
Si1 C2 1.850(3) . ?
Si1 C3 1.855(4) . ?
Si1 C1 1.856(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.202(5) . ?
C5 C6 1.424(5) . ?
C6 C7 1.370(4) . ?
C7 C8 1.411(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.365(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.467(4) . ?
C10 C12 1.349(4) . ?
C10 C11 1.386(4) . ?
C12 C11 1.373(5) 3_756 ?
C12 H12 0.9500 . ?
C11 C12 1.373(5) 3_756 ?
C11 H11 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Si1 C4 C5 -147(49) . . . . ?
C3 Si1 C4 C5 -28(49) . . . . ?
C1 Si1 C4 C5 93(49) . . . . ?
Si1 C4 C5 C6 172(100) . . . . ?
C4 C5 C6 C7 -118(13) . . . . ?
C4 C5 C6 S1 61(13) . . . . ?
C9 S1 C6 C7 1.1(3) . . . . ?
C9 S1 C6 C5 -178.5(3) . . . . ?
C5 C6 C7 C8 178.7(3) . . . . ?
S1 C6 C7 C8 -0.8(4) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C10 -178.6(3) . . . . ?
C7 C8 C9 S1 0.9(4) . . . . ?
C6 S1 C9 C8 -1.1(2) . . . . ?
C6 S1 C9 C10 178.4(3) . . . . ?
C8 C9 C10 C12 173.5(3) . . . . ?
S1 C9 C10 C12 -5.9(4) . . . . ?
C8 C9 C10 C11 -5.5(5) . . . . ?
S1 C9 C10 C11 175.1(2) . . . . ?
C11 C10 C12 C11 0.7(5) . . . 3_756 ?
C9 C10 C12 C11 -178.3(3) . . . 3_756 ?
C12 C10 C11 C12 -0.7(5) . . . 3_756 ?
C9 C10 C11 C12 178.3(3) . . . 3_756 ?
