#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179809 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/05/7010533.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_7010533
loop_
_publ_author_name
'Barone, Giampaolo'
'Hibbert, Thomas G.'
'Mahon, Mary F.'
'Molloy, Kieran C.'
'Parkin, Ivan P.'
'Price, Louise S.'
'Silaghi-Dumitrescu, Ioan'
_publ_section_title
;
 Structural distortions in homoleptic (RE)4A (E = O, S, Se; A = C, Si,
 Ge, Sn): implications for the CVD of tin sulfides
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3435
_journal_paper_doi               10.1039/b010157p
_journal_year                    2001
_chemical_formula_sum            'C42 H35 P S3 Sn'
_chemical_formula_weight         785.54
_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                 104.719(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7060(10)
_cell_length_b                   17.420(2)
_cell_length_c                   20.170(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     3638.2(7)
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_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  0.0087
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7092
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.948
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.719
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.719
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                5139
_reflns_number_total             6380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b010157p.txt
_cod_data_source_block           99kcm7
_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_cell_volume        3638.2(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7010533
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.158280(17) 0.221628(11) 0.406504(9) 0.04757(10) Uani 1 1 d . . .
P1 P 0.81178(6) 0.39345(3) 0.71556(3) 0.03616(15) Uani 1 1 d . . .
S1 S 0.31513(8) 0.33027(4) 0.39986(4) 0.05447(19) Uani 1 1 d . . .
S2 S 0.32257(9) 0.13227(5) 0.48108(4) 0.0678(2) Uani 1 1 d . . .
S3 S 0.11391(8) 0.28389(6) 0.51173(4) 0.0683(2) Uani 1 1 d . . .
C1 C 0.3264(3) 0.31658(14) 0.31466(13) 0.0471(6) Uani 1 1 d . . .
C2 C 0.2181(3) 0.32000(19) 0.25975(15) 0.0611(8) Uani 1 1 d . . .
H2 H 0.1375 0.3298 0.2674 0.073 Uiso 1 1 calc R . .
C3 C 0.2296(4) 0.3089(2) 0.19355(16) 0.0742(9) Uani 1 1 d . . .
H3 H 0.1561 0.3105 0.1572 0.089 Uiso 1 1 calc R . .
C4 C 0.3468(4) 0.2957(2) 0.18067(18) 0.0764(10) Uani 1 1 d . . .
H4 H 0.3532 0.2881 0.1360 0.092 Uiso 1 1 calc R . .
C5 C 0.4551(4) 0.2939(2) 0.23431(19) 0.0753(10) Uani 1 1 d . . .
H5 H 0.5356 0.2861 0.2259 0.090 Uiso 1 1 calc R . .
C6 C 0.4455(3) 0.30337(19) 0.30075(16) 0.0593(7) Uani 1 1 d . . .
H6 H 0.5196 0.3009 0.3367 0.071 Uiso 1 1 calc R . .
C7 C 0.3583(3) 0.07589(17) 0.41533(15) 0.0537(7) Uani 1 1 d . . .
C8 C 0.3744(3) -0.00252(18) 0.4233(2) 0.0675(8) Uani 1 1 d . . .
H8 H 0.3663 -0.0256 0.4636 0.081 Uiso 1 1 calc R . .
C9 C 0.4026(4) -0.0474(2) 0.3720(3) 0.0869(12) Uani 1 1 d . . .
H9 H 0.4150 -0.1000 0.3787 0.104 Uiso 1 1 calc R . .
C10 C 0.4120(4) -0.0148(3) 0.3118(2) 0.0851(11) Uani 1 1 d . . .
H10 H 0.4284 -0.0453 0.2771 0.102 Uiso 1 1 calc R . .
C11 C 0.3975(3) 0.0623(2) 0.3030(2) 0.0775(10) Uani 1 1 d . . .
H11 H 0.4042 0.0846 0.2622 0.093 Uiso 1 1 calc R . .
C12 C 0.3727(3) 0.10784(19) 0.35436(17) 0.0634(8) Uani 1 1 d . . .
H12 H 0.3654 0.1607 0.3481 0.076 Uiso 1 1 calc R . .
C13 C -0.0535(3) 0.26781(15) 0.49775(13) 0.0444(6) Uani 1 1 d . . .
C14 C -0.1344(3) 0.32923(18) 0.50225(13) 0.0536(7) Uani 1 1 d . . .
H14 H -0.0994 0.3781 0.5117 0.064 Uiso 1 1 calc R . .
C15 C -0.2648(3) 0.3189(2) 0.49293(16) 0.0689(9) Uani 1 1 d . . .
H15 H -0.3166 0.3610 0.4958 0.083 Uiso 1 1 calc R . .
C16 C -0.3192(4) 0.2492(3) 0.47978(19) 0.0828(11) Uani 1 1 d . . .
H16 H -0.4077 0.2429 0.4736 0.099 Uiso 1 1 calc R . .
C17 C -0.2418(4) 0.1873(3) 0.4756(2) 0.0871(12) Uani 1 1 d . . .
H17 H -0.2785 0.1388 0.4669 0.105 Uiso 1 1 calc R . .
C18 C -0.1107(4) 0.19614(19) 0.48398(18) 0.0648(8) Uani 1 1 d . . .
H18 H -0.0602 0.1537 0.4804 0.078 Uiso 1 1 calc R . .
C19 C 0.9257(2) 0.42802(13) 0.67013(11) 0.0378(5) Uani 1 1 d . . .
C20 C 0.8944(3) 0.49207(14) 0.62860(13) 0.0452(6) Uani 1 1 d . . .
H20 H 0.8138 0.5150 0.6225 0.054 Uiso 1 1 calc R . .
C21 C 0.9825(3) 0.52189(16) 0.59643(14) 0.0528(7) Uani 1 1 d . . .
H21 H 0.9616 0.5649 0.5685 0.063 Uiso 1 1 calc R . .
C22 C 1.1018(3) 0.48767(18) 0.60573(15) 0.0567(7) Uani 1 1 d . . .
H22 H 1.1614 0.5080 0.5841 0.068 Uiso 1 1 calc R . .
C23 C 1.1336(3) 0.42356(18) 0.64679(15) 0.0564(7) Uani 1 1 d . . .
H23 H 1.2139 0.4004 0.6523 0.068 Uiso 1 1 calc R . .
C24 C 1.0458(2) 0.39397(16) 0.67957(13) 0.0481(6) Uani 1 1 d . . .
H24 H 1.0672 0.3513 0.7079 0.058 Uiso 1 1 calc R . .
C25 C 0.8342(2) 0.29244(14) 0.73133(13) 0.0402(5) Uani 1 1 d . . .
C26 C 0.8203(3) 0.26171(16) 0.79272(14) 0.0498(6) Uani 1 1 d . . .
H26 H 0.8044 0.2938 0.8265 0.060 Uiso 1 1 calc R . .
C27 C 0.8300(3) 0.18369(18) 0.80323(16) 0.0634(8) Uani 1 1 d . . .
H27 H 0.8206 0.1630 0.8442 0.076 Uiso 1 1 calc R . .
C28 C 0.8538(3) 0.13610(18) 0.75349(17) 0.0642(8) Uani 1 1 d . . .
H28 H 0.8615 0.0835 0.7611 0.077 Uiso 1 1 calc R . .
C29 C 0.8661(3) 0.16607(17) 0.69305(17) 0.0611(8) Uani 1 1 d . . .
H29 H 0.8809 0.1332 0.6595 0.073 Uiso 1 1 calc R . .
C30 C 0.8570(3) 0.24409(17) 0.68052(14) 0.0500(6) Uani 1 1 d . . .
H30 H 0.8660 0.2639 0.6392 0.060 Uiso 1 1 calc R . .
C31 C 0.8394(2) 0.44444(14) 0.79507(12) 0.0409(5) Uani 1 1 d . . .
C32 C 0.9638(3) 0.46540(15) 0.82952(13) 0.0476(6) Uani 1 1 d . . .
H32 H 1.0328 0.4537 0.8111 0.057 Uiso 1 1 calc R . .
C33 C 0.9851(3) 0.50385(17) 0.89152(14) 0.0568(7) Uani 1 1 d . . .
H33 H 1.0686 0.5173 0.9151 0.068 Uiso 1 1 calc R . .
C34 C 0.8821(3) 0.52222(17) 0.91833(15) 0.0603(8) Uani 1 1 d . . .
H34 H 0.8965 0.5490 0.9595 0.072 Uiso 1 1 calc R . .
C35 C 0.7594(3) 0.50120(19) 0.88469(15) 0.0627(8) Uani 1 1 d . . .
H35 H 0.6906 0.5137 0.9030 0.075 Uiso 1 1 calc R . .
C36 C 0.7370(3) 0.46122(17) 0.82324(14) 0.0539(7) Uani 1 1 d . . .
H36 H 0.6538 0.4457 0.8010 0.065 Uiso 1 1 calc R . .
C37 C 0.6494(2) 0.40957(14) 0.66389(12) 0.0394(5) Uani 1 1 d . . .
C38 C 0.5972(3) 0.48277(17) 0.65758(15) 0.0528(7) Uani 1 1 d . . .
H38 H 0.6409 0.5228 0.6842 0.063 Uiso 1 1 calc R . .
C39 C 0.4793(3) 0.4958(2) 0.61128(17) 0.0631(8) Uani 1 1 d . . .
H39 H 0.4436 0.5448 0.6067 0.076 Uiso 1 1 calc R . .
C40 C 0.4150(3) 0.4364(2) 0.57213(16) 0.0664(9) Uani 1 1 d . . .
H40 H 0.3370 0.4458 0.5402 0.080 Uiso 1 1 calc R . .
C41 C 0.4649(3) 0.3635(2) 0.57981(15) 0.0593(8) Uani 1 1 d . . .
H41 H 0.4194 0.3233 0.5543 0.071 Uiso 1 1 calc R . .
C42 C 0.5831(3) 0.34974(17) 0.62571(13) 0.0487(6) Uani 1 1 d . . .
H42 H 0.6176 0.3005 0.6308 0.058 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
S3 Sn1 S2 90.88(3) . . ?
S3 Sn1 S1 89.57(3) . . ?
S2 Sn1 S1 96.87(3) . . ?
C31 P1 C25 110.10(12) . . ?
C31 P1 C19 108.06(11) . . ?
C25 P1 C19 109.89(12) . . ?
C31 P1 C37 110.80(12) . . ?
C25 P1 C37 108.69(11) . . ?
C19 P1 C37 109.29(11) . . ?
C1 S1 Sn1 99.14(9) . . ?
C7 S2 Sn1 98.38(10) . . ?
C13 S3 Sn1 101.37(9) . . ?
C2 C1 C6 118.0(3) . . ?
C2 C1 S1 121.4(2) . . ?
C6 C1 S1 120.6(2) . . ?
C3 C2 C1 120.2(3) . . ?
C4 C3 C2 121.2(3) . . ?
C3 C4 C5 119.2(3) . . ?
C4 C5 C6 120.5(3) . . ?
C5 C6 C1 120.9(3) . . ?
C8 C7 C12 117.3(3) . . ?
C8 C7 S2 120.4(3) . . ?
C12 C7 S2 122.2(2) . . ?
C7 C8 C9 121.0(4) . . ?
C10 C9 C8 120.4(4) . . ?
C11 C10 C9 119.7(4) . . ?
C10 C11 C12 120.4(4) . . ?
C11 C12 C7 121.1(3) . . ?
C18 C13 C14 117.0(3) . . ?
C18 C13 S3 123.6(2) . . ?
C14 C13 S3 119.4(2) . . ?
C15 C14 C13 121.2(3) . . ?
C16 C15 C14 121.4(3) . . ?
C15 C16 C17 118.8(3) . . ?
C16 C17 C18 121.0(4) . . ?
C17 C18 C13 120.6(3) . . ?
C20 C19 C24 120.1(2) . . ?
C20 C19 P1 119.05(19) . . ?
C24 C19 P1 120.73(19) . . ?
C21 C20 C19 120.1(2) . . ?
C20 C21 C22 119.7(3) . . ?
C21 C22 C23 120.7(3) . . ?
C24 C23 C22 119.7(3) . . ?
C23 C24 C19 119.7(3) . . ?
C26 C25 C30 120.0(2) . . ?
C26 C25 P1 119.7(2) . . ?
C30 C25 P1 120.2(2) . . ?
C27 C26 C25 119.7(3) . . ?
C28 C27 C26 120.3(3) . . ?
C29 C28 C27 120.0(3) . . ?
C28 C29 C30 121.5(3) . . ?
C29 C30 C25 118.5(3) . . ?
C32 C31 C36 119.8(2) . . ?
C32 C31 P1 119.92(19) . . ?
C36 C31 P1 120.2(2) . . ?
C33 C32 C31 119.8(3) . . ?
C34 C33 C32 120.0(3) . . ?
C35 C34 C33 120.3(3) . . ?
C34 C35 C36 120.2(3) . . ?
C31 C36 C35 119.8(3) . . ?
C42 C37 C38 120.4(2) . . ?
C42 C37 P1 119.16(19) . . ?
C38 C37 P1 120.2(2) . . ?
C39 C38 C37 119.3(3) . . ?
C40 C39 C38 120.1(3) . . ?
C41 C40 C39 120.5(3) . . ?
C40 C41 C42 119.9(3) . . ?
C37 C42 C41 119.7(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 S3 2.5336(8) . ?
Sn1 S2 2.5367(9) . ?
Sn1 S1 2.5561(8) . ?
P1 C31 1.791(2) . ?
P1 C25 1.793(2) . ?
P1 C19 1.805(2) . ?
P1 C37 1.808(2) . ?
S1 C1 1.769(3) . ?
S2 C7 1.769(3) . ?
S3 C13 1.764(3) . ?
C1 C2 1.386(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.385(5) . ?
C3 C4 1.364(5) . ?
C4 C5 1.370(5) . ?
C5 C6 1.380(5) . ?
C7 C8 1.381(4) . ?
C7 C12 1.393(4) . ?
C8 C9 1.389(5) . ?
C9 C10 1.367(6) . ?
C10 C11 1.359(6) . ?
C11 C12 1.383(5) . ?
C13 C18 1.387(4) . ?
C13 C14 1.394(4) . ?
C14 C15 1.372(5) . ?
C15 C16 1.344(6) . ?
C16 C17 1.375(6) . ?
C17 C18 1.379(5) . ?
C19 C20 1.384(3) . ?
C19 C24 1.385(3) . ?
C20 C21 1.375(4) . ?
C21 C22 1.378(4) . ?
C22 C23 1.380(4) . ?
C23 C24 1.379(4) . ?
C25 C26 1.391(4) . ?
C25 C30 1.395(4) . ?
C26 C27 1.375(4) . ?
C27 C28 1.374(5) . ?
C28 C29 1.363(4) . ?
C29 C30 1.381(4) . ?
C31 C32 1.386(4) . ?
C31 C36 1.388(4) . ?
C32 C33 1.385(4) . ?
C33 C34 1.383(4) . ?
C34 C35 1.367(5) . ?
C35 C36 1.388(4) . ?
C37 C42 1.380(4) . ?
C37 C38 1.385(4) . ?
C38 C39 1.384(4) . ?
C39 C40 1.375(5) . ?
C40 C41 1.373(5) . ?
C41 C42 1.386(4) . ?
