#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179733 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/29/7002967.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_7002967
loop_
_publ_author_name
'Apostolico, Leonardo'
'Kociok-Köhn, Gabriele'
'Molloy, Kieran C.'
'Blackman, Christopher S.'
'Carmalt, Claire J.'
'Parkin, Ivan P.'
_publ_section_title
;
 The reaction of tin(iv) iodide with phosphines: formation of new
 halotin anions
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10486
_journal_page_last               10494
_journal_paper_doi               10.1039/b917722a
_journal_year                    2009
_chemical_formula_sum            'C26 H28 Cl4 I6 P2 Sn'
_chemical_formula_weight         1424.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.224(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1060(2)
_cell_length_b                   14.9990(4)
_cell_length_c                   16.3210(5)
_cell_measurement_reflns_used    20159
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1982.84(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1419
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37579
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    5.683
_exptl_absorpt_correction_T_max  0.7566
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0425
_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)+(0.0360P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                2741
_reflns_number_total             4528
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b917722a.txt
_cod_data_source_block           h02kcm4
_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 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7002967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.5000 0.5000 0.5000 0.02413(17) Uani 1 2 d S . .
I1 I 0.47241(6) 0.31112(3) 0.51913(3) 0.03221(14) Uani 1 1 d . . .
I2 I 0.70607(5) 0.47579(3) 0.36464(3) 0.02996(14) Uani 1 1 d . . .
I3 I 0.21114(5) 0.49999(3) 0.39254(3) 0.02895(13) Uani 1 1 d . . .
P1 P -0.0166(2) 0.30021(13) 0.50992(13) 0.0327(5) Uani 1 1 d . . .
H1A H 0.1042 0.3632 0.5122 0.039 Uiso 1 1 calc R . .
H1B H -0.1607 0.3409 0.4865 0.039 Uiso 1 1 calc R . .
C1 C 0.0310(9) 0.2178(5) 0.4354(5) 0.0352(18) Uani 1 1 d . . .
C2 C -0.0070(9) 0.2350(5) 0.3532(5) 0.042(2) Uani 1 1 d . . .
H2 H -0.0567 0.2900 0.3375 0.050 Uiso 1 1 calc R . .
C3 C 0.0270(11) 0.1727(6) 0.2946(5) 0.053(2) Uani 1 1 d . . .
H3 H 0.0036 0.1859 0.2384 0.063 Uiso 1 1 calc R . .
C4 C 0.0933(11) 0.0931(6) 0.3156(6) 0.056(3) Uani 1 1 d . . .
H4 H 0.1146 0.0499 0.2748 0.067 Uiso 1 1 calc R . .
C5 C 0.1305(11) 0.0748(6) 0.3985(6) 0.059(3) Uani 1 1 d . . .
H5 H 0.1772 0.0188 0.4137 0.071 Uiso 1 1 calc R . .
C6 C 0.1001(10) 0.1371(5) 0.4582(6) 0.050(2) Uani 1 1 d . . .
H6 H 0.1265 0.1245 0.5143 0.060 Uiso 1 1 calc R . .
C7 C -0.0352(8) 0.2557(4) 0.6093(5) 0.0279(16) Uani 1 1 d . . .
C8 C -0.1592(9) 0.1942(5) 0.6257(5) 0.0369(19) Uani 1 1 d . . .
H8 H -0.2304 0.1728 0.5824 0.044 Uiso 1 1 calc R . .
C9 C -0.1778(9) 0.1651(5) 0.7039(5) 0.039(2) Uani 1 1 d . . .
H9 H -0.2610 0.1225 0.7146 0.047 Uiso 1 1 calc R . .
C10 C -0.0779(9) 0.1963(5) 0.7672(5) 0.039(2) Uani 1 1 d . . .
H10 H -0.0951 0.1769 0.8216 0.047 Uiso 1 1 calc R . .
C11 C 0.0499(10) 0.2568(5) 0.7522(5) 0.041(2) Uani 1 1 d . . .
H11 H 0.1216 0.2770 0.7958 0.049 Uiso 1 1 calc R . .
C12 C 0.0687(9) 0.2861(5) 0.6737(5) 0.0380(19) Uani 1 1 d . . .
H12 H 0.1536 0.3276 0.6629 0.046 Uiso 1 1 calc R . .
C13 C 0.3765(17) -0.0185(6) 0.6586(7) 0.082(4) Uani 1 1 d . . .
H13A H 0.4667 -0.0388 0.6968 0.098 Uiso 1 1 calc R . .
H13B H 0.2707 -0.0315 0.6845 0.098 Uiso 1 1 calc R . .
Cl1 Cl 0.3932(3) 0.09566(15) 0.64633(17) 0.0660(7) Uani 1 1 d . . .
Cl2 Cl 0.3846(4) -0.07924(19) 0.56949(18) 0.0842(9) 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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
I2 Sn1 I2 180.0 . 3_666 ?
I2 Sn1 I1 90.524(13) . . ?
I2 Sn1 I1 89.476(14) 3_666 . ?
I2 Sn1 I1 89.476(14) . 3_666 ?
I2 Sn1 I1 90.524(13) 3_666 3_666 ?
I1 Sn1 I1 180.0 . 3_666 ?
I2 Sn1 I3 90.868(13) . . ?
I2 Sn1 I3 89.132(13) 3_666 . ?
I1 Sn1 I3 90.072(13) . . ?
I1 Sn1 I3 89.928(13) 3_666 . ?
I2 Sn1 I3 89.132(13) . 3_666 ?
I2 Sn1 I3 90.868(13) 3_666 3_666 ?
I1 Sn1 I3 89.928(13) . 3_666 ?
I1 Sn1 I3 90.072(13) 3_666 3_666 ?
I3 Sn1 I3 180.0 . 3_666 ?
C7 P1 C1 113.1(4) . . ?
C7 P1 H1A 109.0 . . ?
C1 P1 H1A 109.0 . . ?
C7 P1 H1B 109.0 . . ?
C1 P1 H1B 109.0 . . ?
H1A P1 H1B 107.8 . . ?
C6 C1 C2 119.8(8) . . ?
C6 C1 P1 121.3(6) . . ?
C2 C1 P1 118.9(6) . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.9(9) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.2(8) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.8(8) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 119.0(8) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C12 C7 C8 119.3(7) . . ?
C12 C7 P1 119.8(5) . . ?
C8 C7 P1 120.8(6) . . ?
C9 C8 C7 119.7(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.9(7) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 120.5(8) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.6(7) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C7 120.9(7) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
Cl2 C13 Cl1 114.9(6) . . ?
Cl2 C13 H13A 108.5 . . ?
Cl1 C13 H13A 108.5 . . ?
Cl2 C13 H13B 108.5 . . ?
Cl1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
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 I2 2.8442(5) . ?
Sn1 I2 2.8442(5) 3_666 ?
Sn1 I1 2.8599(5) . ?
Sn1 I1 2.8599(5) 3_666 ?
Sn1 I3 2.8706(4) . ?
Sn1 I3 2.8706(5) 3_666 ?
P1 C7 1.766(7) . ?
P1 C1 1.787(8) . ?
P1 H1A 1.3600 . ?
P1 H1B 1.3600 . ?
C1 C6 1.379(10) . ?
C1 C2 1.389(11) . ?
C2 C3 1.373(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.349(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.398(10) . ?
C7 C8 1.398(9) . ?
C8 C9 1.363(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 Cl2 1.720(10) . ?
C13 Cl1 1.730(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
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
C7 P1 C1 C6 -20.7(8) . . . . ?
C7 P1 C1 C2 157.6(6) . . . . ?
C6 C1 C2 C3 -1.3(12) . . . . ?
P1 C1 C2 C3 -179.6(6) . . . . ?
C1 C2 C3 C4 1.9(13) . . . . ?
C2 C3 C4 C5 -1.2(14) . . . . ?
C3 C4 C5 C6 0.0(15) . . . . ?
C4 C5 C6 C1 0.6(14) . . . . ?
C2 C1 C6 C5 0.1(12) . . . . ?
P1 C1 C6 C5 178.3(7) . . . . ?
C1 P1 C7 C12 120.3(6) . . . . ?
C1 P1 C7 C8 -63.6(7) . . . . ?
C12 C7 C8 C9 0.3(11) . . . . ?
P1 C7 C8 C9 -175.8(6) . . . . ?
C7 C8 C9 C10 1.0(12) . . . . ?
C8 C9 C10 C11 -2.3(12) . . . . ?
C9 C10 C11 C12 2.2(11) . . . . ?
C10 C11 C12 C7 -0.8(11) . . . . ?
C8 C7 C12 C11 -0.4(11) . . . . ?
P1 C7 C12 C11 175.8(6) . . . . ?
