#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:11:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180380 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/49/7204932.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_7204932
loop_
_publ_author_name
'Hibbert, Tom G.'
'Mahon, Mary F.'
'Molloy, Kieran C.'
'Price, Louise S.'
'Parkin, Ivan P.'
_publ_section_title
;
 Deposition of tin sulfide thin films from novel, volatile
 (fluoroalkythiolato)tin(iv) precursors
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              469
_journal_paper_doi               10.1039/b005863g
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C32 H16 F52 S4 Sn'
_chemical_formula_weight         1635.38
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.295(5)
_cell_length_b                   5.3340(10)
_cell_length_c                   20.156(2)
_cell_measurement_temperature    170(2)
_cell_volume                     4964.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4619
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.910
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00004(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0319
_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)+(0.0735P)²+0.7971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                3482
_reflns_number_total             4369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005863g.txt
_cod_data_source_block           98kcm12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7204932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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
Sn1 Sn 0.0000 0.07000(6) 0.2500 0.01936(12) Uani 1 2 d S . .
S1 S 0.020248(18) -0.21013(16) 0.33385(4) 0.0252(2) Uani 1 1 d . . .
S2 S 0.035422(17) 0.32373(16) 0.20227(4) 0.0249(2) Uani 1 1 d . . .
F1 F 0.10369(4) -0.3094(4) 0.21508(11) 0.0353(5) Uani 1 1 d . . .
F2 F 0.12404(4) 0.0285(4) 0.18122(9) 0.0347(5) Uani 1 1 d . . .
F3 F 0.12541(4) -0.2418(4) 0.33871(9) 0.0343(5) Uani 1 1 d . . .
F4 F 0.14002(4) 0.1343(4) 0.31712(10) 0.0339(5) Uani 1 1 d . . .
F5 F 0.16001(4) -0.4072(4) 0.23527(10) 0.0364(5) Uani 1 1 d . . .
F6 F 0.17756(4) -0.0286(5) 0.23523(10) 0.0394(6) Uani 1 1 d . . .
F7 F 0.17679(4) -0.4738(4) 0.36148(10) 0.0356(5) Uani 1 1 d . . .
F8 F 0.18733(4) -0.0815(4) 0.37601(9) 0.0325(5) Uani 1 1 d . . .
F9 F 0.22941(5) -0.1050(5) 0.29487(13) 0.0598(8) Uani 1 1 d . . .
F10 F 0.21695(5) -0.4815(7) 0.26307(12) 0.0743(10) Uani 1 1 d . . .
F11 F 0.22999(6) -0.6468(5) 0.38943(18) 0.0786(10) Uani 1 1 d . . .
F12 F 0.24000(5) -0.2785(6) 0.42124(11) 0.0557(7) Uani 1 1 d . . .
F13 F 0.26466(5) -0.4478(6) 0.34856(12) 0.0558(7) Uani 1 1 d . . .
F14 F 0.02738(4) 0.4164(4) 0.49250(10) 0.0380(5) Uani 1 1 d . . .
F15 F 0.04857(4) 0.0849(4) 0.53592(9) 0.0319(5) Uani 1 1 d . . .
F16 F 0.07438(4) 0.5247(5) 0.56420(11) 0.0479(6) Uani 1 1 d . . .
F17 F 0.07762(5) 0.6052(4) 0.45893(12) 0.0429(6) Uani 1 1 d . . .
F18 F 0.10605(4) 0.0884(4) 0.54674(10) 0.0335(5) Uani 1 1 d . . .
F19 F 0.11100(4) 0.2040(4) 0.44500(9) 0.0352(5) Uani 1 1 d . . .
F20 F 0.12966(4) 0.5421(4) 0.59071(10) 0.0359(5) Uani 1 1 d . . .
F21 F 0.13503(4) 0.6427(4) 0.48732(10) 0.0334(5) Uani 1 1 d . . .
F22 F 0.16239(4) 0.1259(4) 0.57849(11) 0.0391(5) Uani 1 1 d . . .
F23 F 0.16732(4) 0.2147(4) 0.47435(10) 0.0350(5) Uani 1 1 d . . .
F24 F 0.19211(4) 0.6655(4) 0.51403(11) 0.0408(5) Uani 1 1 d . . .
F25 F 0.21313(5) 0.3381(5) 0.55383(13) 0.0530(7) Uani 1 1 d . . .
F26 F 0.18778(5) 0.5665(6) 0.61528(11) 0.0601(8) Uani 1 1 d . . .
C1 C 0.06332(7) 0.0854(6) 0.19165(15) 0.0224(7) Uani 1 1 d . . .
H1A H 0.0540 -0.0809 0.1860 0.027 Uiso 1 1 calc R . .
H1B H 0.0731 0.1225 0.1507 0.027 Uiso 1 1 calc R . .
C2 C 0.08594(6) 0.0756(7) 0.25089(15) 0.0228(7) Uani 1 1 d . . .
H2A H 0.0920 0.2481 0.2635 0.027 Uiso 1 1 calc R . .
H2B H 0.0773 -0.0017 0.2895 0.027 Uiso 1 1 calc R . .
C3 C 0.11183(7) -0.0736(6) 0.23383(15) 0.0220(7) Uani 1 1 d . . .
C4 C 0.13565(7) -0.0955(6) 0.29103(15) 0.0209(7) Uani 1 1 d . . .
C5 C 0.16509(7) -0.2008(7) 0.27215(15) 0.0246(7) Uani 1 1 d . . .
C6 C 0.18658(7) -0.2692(7) 0.33213(15) 0.0236(7) Uani 1 1 d . . .
C7 C 0.21780(7) -0.3195(8) 0.31323(17) 0.0325(8) Uani 1 1 d . . .
C8 C 0.23848(7) -0.4271(8) 0.3692(2) 0.0368(9) Uani 1 1 d . . .
C9 C 0.01986(7) -0.0138(7) 0.40852(15) 0.0245(7) Uani 1 1 d . . .
H9A H 0.0032 0.1029 0.4038 0.029 Uiso 1 1 calc R . .
H9B H 0.0174 -0.1214 0.4477 0.029 Uiso 1 1 calc R . .
C10 C 0.04790(7) 0.1360(6) 0.41941(15) 0.0210(7) Uani 1 1 d . . .
H10A H 0.0646 0.0228 0.4154 0.025 Uiso 1 1 calc R . .
H10B H 0.0485 0.2663 0.3846 0.025 Uiso 1 1 calc R . .
C11 C 0.05024(7) 0.2584(7) 0.48681(15) 0.0242(7) Uani 1 1 d . . .
C12 C 0.07738(7) 0.4205(6) 0.50454(16) 0.0249(7) Uani 1 1 d . . .
C13 C 0.10697(7) 0.2872(6) 0.50671(14) 0.0202(7) Uani 1 1 d . . .
C14 C 0.13352(7) 0.4505(6) 0.53004(15) 0.0223(7) Uani 1 1 d . . .
C15 C 0.16302(7) 0.3121(7) 0.53413(15) 0.0248(7) Uani 1 1 d . . .
C16 C 0.18967(7) 0.4753(7) 0.55508(17) 0.0308(8) 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'
F F 0.0171 0.0103 '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'
Sn Sn -0.6537 1.4246 '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
S2 Sn1 S2 110.74(4) 2 . ?
S2 Sn1 S1 113.17(3) 2 2 ?
S2 Sn1 S1 108.38(3) . 2 ?
S2 Sn1 S1 108.38(3) 2 . ?
S2 Sn1 S1 113.17(3) . . ?
S1 Sn1 S1 102.84(4) 2 . ?
C9 S1 Sn1 101.33(11) . . ?
C1 S2 Sn1 99.45(11) . . ?
C2 C1 S2 112.3(2) . . ?
C3 C2 C1 110.6(3) . . ?
F2 C3 F1 106.2(3) . . ?
F2 C3 C2 110.6(3) . . ?
F1 C3 C2 110.2(3) . . ?
F2 C3 C4 107.5(3) . . ?
F1 C3 C4 107.9(3) . . ?
C2 C3 C4 114.2(3) . . ?
F4 C4 F3 107.4(2) . . ?
F4 C4 C3 107.7(3) . . ?
F3 C4 C3 107.9(3) . . ?
F4 C4 C5 108.5(3) . . ?
F3 C4 C5 109.0(3) . . ?
C3 C4 C5 116.1(3) . . ?
F6 C5 F5 108.7(3) . . ?
F6 C5 C4 108.1(3) . . ?
F5 C5 C4 108.2(3) . . ?
F6 C5 C6 108.4(3) . . ?
F5 C5 C6 108.4(3) . . ?
C4 C5 C6 114.9(3) . . ?
F8 C6 F7 108.2(2) . . ?
F8 C6 C7 108.3(3) . . ?
F7 C6 C7 108.7(3) . . ?
F8 C6 C5 108.9(3) . . ?
F7 C6 C5 108.5(3) . . ?
C7 C6 C5 114.0(3) . . ?
F9 C7 F10 109.8(3) . . ?
F9 C7 C8 106.4(3) . . ?
F10 C7 C8 107.4(3) . . ?
F9 C7 C6 108.9(3) . . ?
F10 C7 C6 108.9(3) . . ?
C8 C7 C6 115.3(3) . . ?
F11 C8 F12 107.0(4) . . ?
F11 C8 F13 109.1(3) . . ?
F12 C8 F13 107.8(3) . . ?
F11 C8 C7 112.1(3) . . ?
F12 C8 C7 110.8(3) . . ?
F13 C8 C7 109.8(3) . . ?
C10 C9 S1 111.0(2) . . ?
C11 C10 C9 111.3(3) . . ?
F15 C11 F14 105.9(2) . . ?
F15 C11 C10 110.9(3) . . ?
F14 C11 C10 109.8(3) . . ?
F15 C11 C12 107.4(3) . . ?
F14 C11 C12 105.0(3) . . ?
C10 C11 C12 117.1(3) . . ?
F16 C12 F17 108.4(3) . . ?
F16 C12 C13 108.3(3) . . ?
F17 C12 C13 107.8(3) . . ?
F16 C12 C11 107.7(3) . . ?
F17 C12 C11 107.3(3) . . ?
C13 C12 C11 117.1(3) . . ?
F18 C13 F19 108.0(3) . . ?
F18 C13 C12 108.5(3) . . ?
F19 C13 C12 107.9(2) . . ?
F18 C13 C14 108.8(2) . . ?
F19 C13 C14 107.8(2) . . ?
C12 C13 C14 115.7(3) . . ?
F20 C14 F21 108.8(3) . . ?
F20 C14 C15 107.5(3) . . ?
F21 C14 C15 108.1(2) . . ?
F20 C14 C13 109.0(2) . . ?
F21 C14 C13 108.1(2) . . ?
C15 C14 C13 115.1(3) . . ?
F22 C15 F23 108.9(3) . . ?
F22 C15 C16 106.9(3) . . ?
F23 C15 C16 107.3(3) . . ?
F22 C15 C14 109.1(3) . . ?
F23 C15 C14 108.9(3) . . ?
C16 C15 C14 115.5(3) . . ?
F25 C16 F26 109.5(3) . . ?
F25 C16 F24 108.0(3) . . ?
F26 C16 F24 108.0(3) . . ?
F25 C16 C15 109.1(3) . . ?
F26 C16 C15 110.9(3) . . ?
F24 C16 C15 111.4(3) . . ?
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
Sn1 S2 2.3817(8) 2 ?
Sn1 S2 2.3817(9) . ?
Sn1 S1 2.3960(9) 2 ?
Sn1 S1 2.3960(9) . ?
S1 C9 1.834(3) . ?
S2 C1 1.836(3) . ?
F1 C3 1.359(4) . ?
F2 C3 1.352(4) . ?
F3 C4 1.350(4) . ?
F4 C4 1.343(4) . ?
F5 C5 1.340(4) . ?
F6 C5 1.339(4) . ?
F7 C6 1.336(4) . ?
F8 C6 1.335(4) . ?
F9 C7 1.328(5) . ?
F10 C7 1.329(4) . ?
F11 C8 1.310(5) . ?
F12 C8 1.312(5) . ?
F13 C8 1.314(4) . ?
F14 C11 1.364(4) . ?
F15 C11 1.361(4) . ?
F16 C12 1.341(4) . ?
F17 C12 1.348(4) . ?
F18 C13 1.335(4) . ?
F19 C13 1.346(3) . ?
F20 C14 1.341(4) . ?
F21 C14 1.344(4) . ?
F22 C15 1.338(4) . ?
F23 C15 1.340(4) . ?
F24 C16 1.319(4) . ?
F25 C16 1.311(4) . ?
F26 C16 1.316(4) . ?
C1 C2 1.532(4) . ?
C2 C3 1.499(4) . ?
C3 C4 1.542(4) . ?
C4 C5 1.547(4) . ?
C5 C6 1.553(4) . ?
C6 C7 1.544(4) . ?
C7 C8 1.538(5) . ?
C9 C10 1.527(4) . ?
C10 C11 1.504(4) . ?
C11 C12 1.546(5) . ?
C12 C13 1.541(4) . ?
C13 C14 1.552(4) . ?
C14 C15 1.549(4) . ?
C15 C16 1.544(5) . ?
