#------------------------------------------------------------------------------
#$Date: 2017-04-14 01:57:52 +0300 (Fri, 14 Apr 2017) $
#$Revision: 195422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/56/4345689.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_4345689
loop_
_publ_author_name
'Wächtler, Erik'
'Wahlicht, Sven'
'Privér, Steven H.'
'Bennett, Martin A.'
'Gerke, Birgit'
'Pöttgen, Rainer'
'Brendler, Erica'
'Gericke, Robert'
'Wagler, Jörg'
'Bhargava, Suresh K.'
_publ_section_title
;
 Tin(IV) Compounds with 2-C6F4PPh2 Substituents and Their Reactivity
 toward Palladium(0): Formation of Tin--Palladium Complexes via Oxidative
 Addition
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00410
_journal_year                    2017
_chemical_formula_moiety         'C36 H20 Cl2 F8 P2 Sn'
_chemical_formula_sum            'C36 H20 Cl2 F8 P2 Sn'
_chemical_formula_weight         856.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.9610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3329(8)
_cell_length_b                   11.7610(5)
_cell_length_c                   18.1754(9)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.96
_cell_measurement_theta_min      2.93
_cell_volume                     3402.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'
_computing_structure_refinement  'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38241
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.999
_diffrn_reflns_theta_min         2.153
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       piece
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.667
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         5905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0151P)²+7.2493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5403
_reflns_number_total             5905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00410_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4345689
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.891
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sn1 Sn 0.5000 0.39004(2) 0.2500 0.03866(6) Uani 1 2 d S T P
Cl1 Cl 0.41185(4) 0.25459(5) 0.17797(6) 0.0775(3) Uani 1 1 d . . .
P1 P 0.64435(3) 0.57040(4) 0.31664(2) 0.02406(8) Uani 1 1 d . . .
F1 F 0.73787(8) 0.68339(12) 0.19952(7) 0.0476(3) Uani 1 1 d . . .
F2 F 0.71892(10) 0.63085(15) 0.05372(8) 0.0595(4) Uani 1 1 d . . .
F3 F 0.60837(12) 0.46777(16) -0.00954(8) 0.0740(5) Uani 1 1 d . . .
F4 F 0.51311(11) 0.36215(14) 0.07130(9) 0.0665(5) Uani 1 1 d . . .
C1 C 0.57459(10) 0.46839(15) 0.18115(10) 0.0287(3) Uani 1 1 d . . .
C2 C 0.63362(10) 0.55058(15) 0.21493(9) 0.0254(3) Uani 1 1 d . . .
C3 C 0.68128(11) 0.60387(18) 0.17062(10) 0.0327(4) Uani 1 1 d . . .
C4 C 0.67247(13) 0.5777(2) 0.09520(11) 0.0404(5) Uani 1 1 d . . .
C5 C 0.61618(15) 0.4953(2) 0.06319(11) 0.0454(5) Uani 1 1 d . . .
C6 C 0.56754(13) 0.44198(19) 0.10577(12) 0.0420(5) Uani 1 1 d . . .
C7 C 0.75479(10) 0.53633(15) 0.35742(9) 0.0265(3) Uani 1 1 d . . .
C8 C 0.82121(12) 0.61114(18) 0.35638(11) 0.0352(4) Uani 1 1 d . . .
H8 H 0.8100 0.6849 0.3352 0.042 Uiso 1 1 calc R U .
C9 C 0.90355(13) 0.5775(2) 0.38625(12) 0.0439(5) Uani 1 1 d . . .
H9 H 0.9486 0.6281 0.3849 0.053 Uiso 1 1 calc R U .
C10 C 0.92013(13) 0.4710(2) 0.41790(12) 0.0454(5) Uani 1 1 d . . .
H10 H 0.9766 0.4477 0.4371 0.055 Uiso 1 1 calc R U .
C11 C 0.85527(15) 0.39858(19) 0.42175(13) 0.0454(5) Uani 1 1 d . . .
H11 H 0.8670 0.3264 0.4452 0.054 Uiso 1 1 calc R U .
C12 C 0.77234(13) 0.43043(16) 0.39137(11) 0.0355(4) Uani 1 1 d . . .
H12 H 0.7278 0.3797 0.3939 0.043 Uiso 1 1 calc R U .
C13 C 0.64026(10) 0.72338(14) 0.33220(9) 0.0260(3) Uani 1 1 d . . .
C14 C 0.66450(13) 0.76093(16) 0.40693(10) 0.0351(4) Uani 1 1 d . . .
H14 H 0.6840 0.7074 0.4461 0.042 Uiso 1 1 calc R U .
C15 C 0.66053(15) 0.87508(17) 0.42469(12) 0.0408(4) Uani 1 1 d . . .
H15 H 0.6775 0.8994 0.4757 0.049 Uiso 1 1 calc R U .
C16 C 0.63187(13) 0.95335(16) 0.36824(13) 0.0392(4) Uani 1 1 d . . .
H16 H 0.6294 1.0317 0.3803 0.047 Uiso 1 1 calc R U .
C17 C 0.60705(15) 0.91792(18) 0.29483(13) 0.0430(5) Uani 1 1 d . . .
H17 H 0.5871 0.9720 0.2561 0.052 Uiso 1 1 calc R U .
C18 C 0.61076(13) 0.80313(17) 0.27627(11) 0.0368(4) Uani 1 1 d . . .
H18 H 0.5930 0.7795 0.2252 0.044 Uiso 1 1 calc R U .
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'
P P 0.1023 0.0942 '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'
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
C1 Sn1 C1 129.01(9) 2_655 .
C1 Sn1 Cl1 105.11(5) 2_655 .
C1 Sn1 Cl1 108.98(5) . .
C1 Sn1 Cl1 108.98(5) 2_655 2_655
C1 Sn1 Cl1 105.11(5) . 2_655
Cl1 Sn1 Cl1 94.23(4) . 2_655
C13 P1 C2 106.45(8) . .
C13 P1 C7 102.69(8) . .
C2 P1 C7 104.05(7) . .
C6 C1 C2 118.90(18) . .
C6 C1 Sn1 123.37(14) . .
C2 C1 Sn1 117.72(12) . .
C3 C2 C1 118.41(16) . .
C3 C2 P1 126.05(13) . .
C1 C2 P1 115.42(12) . .
F1 C3 C4 117.07(17) . .
F1 C3 C2 121.05(16) . .
C4 C3 C2 121.88(19) . .
F2 C4 C5 120.09(19) . .
F2 C4 C3 120.6(2) . .
C5 C4 C3 119.28(19) . .
F3 C5 C4 119.7(2) . .
F3 C5 C6 120.3(2) . .
C4 C5 C6 119.95(18) . .
F4 C6 C5 117.4(2) . .
F4 C6 C1 121.1(2) . .
C5 C6 C1 121.54(19) . .
C12 C7 C8 119.05(17) . .
C12 C7 P1 117.45(14) . .
C8 C7 P1 123.50(14) . .
C9 C8 C7 120.0(2) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 120.2(2) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C11 C10 C9 120.2(2) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 120.3(2) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C7 C12 C11 120.09(19) . .
C7 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C18 C13 C14 118.31(17) . .
C18 C13 P1 124.87(14) . .
C14 C13 P1 116.72(13) . .
C15 C14 C13 120.96(17) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C16 C15 C14 119.93(19) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C17 C16 C15 119.89(19) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 120.67(19) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C13 C18 C17 120.23(18) . .
C13 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C1 2.1407(18) 2_655
Sn1 C1 2.1407(18) .
Sn1 Cl1 2.3407(6) .
Sn1 Cl1 2.3408(6) 2_655
P1 C13 1.8248(17) .
P1 C2 1.8322(17) .
P1 C7 1.8341(18) .
F1 C3 1.337(2) .
F2 C4 1.338(2) .
F3 C5 1.339(2) .
F4 C6 1.347(2) .
C1 C6 1.384(3) .
C1 C2 1.406(2) .
C2 C3 1.389(2) .
C3 C4 1.380(3) .
C4 C5 1.372(4) .
C5 C6 1.378(4) .
C7 C12 1.391(3) .
C7 C8 1.400(2) .
C8 C9 1.390(3) .
C8 H8 0.9500 .
C9 C10 1.380(4) .
C9 H9 0.9500 .
C10 C11 1.373(3) .
C10 H10 0.9500 .
C11 C12 1.394(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.388(2) .
C13 C14 1.398(2) .
C14 C15 1.386(3) .
C14 H14 0.9500 .
C15 C16 1.380(3) .
C15 H15 0.9500 .
C16 C17 1.370(3) .
C16 H16 0.9500 .
C17 C18 1.396(3) .
C17 H17 0.9500 .
C18 H18 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
C6 C1 C2 C3 1.4(3)
Sn1 C1 C2 C3 -178.70(13)
C6 C1 C2 P1 -174.94(14)
Sn1 C1 C2 P1 4.95(17)
C13 P1 C2 C3 52.04(18)
C7 P1 C2 C3 -56.02(18)
C13 P1 C2 C1 -131.93(13)
C7 P1 C2 C1 120.01(13)
C1 C2 C3 F1 179.43(17)
P1 C2 C3 F1 -4.6(3)
C1 C2 C3 C4 -0.4(3)
P1 C2 C3 C4 175.51(15)
F1 C3 C4 F2 -0.2(3)
C2 C3 C4 F2 179.65(18)
F1 C3 C4 C5 178.94(18)
C2 C3 C4 C5 -1.2(3)
F2 C4 C5 F3 0.5(3)
C3 C4 C5 F3 -178.68(19)
F2 C4 C5 C6 -179.04(19)
C3 C4 C5 C6 1.8(3)
F3 C5 C6 F4 0.2(3)
C4 C5 C6 F4 179.71(19)
F3 C5 C6 C1 179.68(19)
C4 C5 C6 C1 -0.8(3)
C2 C1 C6 F4 178.63(17)
Sn1 C1 C6 F4 -1.3(3)
C2 C1 C6 C5 -0.8(3)
Sn1 C1 C6 C5 179.29(15)
C13 P1 C7 C12 146.74(14)
C2 P1 C7 C12 -102.43(14)
C13 P1 C7 C8 -32.86(17)
C2 P1 C7 C8 77.96(16)
C12 C7 C8 C9 2.6(3)
P1 C7 C8 C9 -177.83(15)
C7 C8 C9 C10 -0.8(3)
C8 C9 C10 C11 -1.6(3)
C9 C10 C11 C12 2.3(3)
C8 C7 C12 C11 -1.9(3)
P1 C7 C12 C11 178.45(16)
C10 C11 C12 C7 -0.5(3)
C2 P1 C13 C18 16.63(18)
C7 P1 C13 C18 125.65(16)
C2 P1 C13 C14 -167.10(14)
C7 P1 C13 C14 -58.07(16)
C18 C13 C14 C15 -1.0(3)
P1 C13 C14 C15 -177.57(17)
C13 C14 C15 C16 0.4(3)
C14 C15 C16 C17 0.3(3)
C15 C16 C17 C18 -0.3(3)
C14 C13 C18 C17 1.0(3)
P1 C13 C18 C17 177.27(16)
C16 C17 C18 C13 -0.4(3)
