#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:47:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179936 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/31/7023114.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_7023114
loop_
_publ_author_name
'Gurnani, Chitra'
'Hector, Andrew L.'
'Jager, Edward'
'Levason, William'
'Pugh, David'
'Reid, Gillian'
_publ_section_title
;
 Tin(II) fluoride vs. tin(II) chloride--a comparison of their coordination
 chemistry with neutral ligands.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8364
_journal_page_last               8374
_journal_paper_doi               10.1039/c3dt50743b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C26 H24 Cl4 P2 Sn2'
_chemical_formula_sum            'C26 H24 Cl4 P2 Sn2'
_chemical_formula_weight         777.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 121.055(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6868(18)
_cell_length_b                   9.3191(6)
_cell_length_c                   14.9068(11)
_cell_measurement_reflns_used    12685
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     2818.9(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12795
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.16
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.280
_exptl_absorpt_correction_T_max  0.3952
_exptl_absorpt_correction_T_min  0.2628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00260(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   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0199
_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)+(0.0173P)²+4.7437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                3084
_reflns_number_total             3198
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt50743b.txt
_cod_data_source_block           '[(SnCl2)2(Ph2PCH2CH2PPh2)]'
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2818.9(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7023114
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
C1 C 0.35339(9) 0.9699(2) 0.13425(13) 0.0145(3) Uani 1 1 d .
C2 C 0.41236(10) 0.9560(2) 0.13490(17) 0.0239(4) Uani 1 1 d .
H2 H 0.4355 0.8674 0.1542 0.029 Uiso 1 1 calc R
C3 C 0.43707(11) 1.0718(3) 0.10727(18) 0.0290(5) Uani 1 1 d .
H3 H 0.4774 1.0625 0.1085 0.035 Uiso 1 1 calc R
C4 C 0.40321(10) 1.2012(2) 0.07791(16) 0.0247(4) Uani 1 1 d .
H4 H 0.4200 1.2798 0.0583 0.030 Uiso 1 1 calc R
C5 C 0.34505(10) 1.2153(2) 0.07730(16) 0.0230(4) Uani 1 1 d .
H5 H 0.3219 1.3038 0.0571 0.028 Uiso 1 1 calc R
C6 C 0.32015(10) 1.1005(2) 0.10608(15) 0.0188(4) Uani 1 1 d .
H6 H 0.2804 1.1113 0.1065 0.023 Uiso 1 1 calc R
C7 C 0.39128(9) 0.7157(2) 0.25797(15) 0.0172(4) Uani 1 1 d .
C8 C 0.43483(10) 0.7835(2) 0.35250(16) 0.0240(4) Uani 1 1 d .
H8 H 0.4254 0.8772 0.3664 0.029 Uiso 1 1 calc R
C9 C 0.49209(11) 0.7137(3) 0.42634(17) 0.0322(5) Uani 1 1 d .
H9 H 0.5224 0.7606 0.4899 0.039 Uiso 1 1 calc R
C10 C 0.50493(11) 0.5755(3) 0.40707(19) 0.0368(6) Uani 1 1 d .
H10 H 0.5443 0.5284 0.4572 0.044 Uiso 1 1 calc R
C11 C 0.46079(12) 0.5062(3) 0.31545(19) 0.0349(6) Uani 1 1 d .
H11 H 0.4690 0.4102 0.3039 0.042 Uiso 1 1 calc R
C12 C 0.40415(11) 0.5765(2) 0.23981(17) 0.0256(4) Uani 1 1 d .
H12 H 0.3744 0.5295 0.1760 0.031 Uiso 1 1 calc R
C13 C 0.27914(9) 0.7095(2) 0.04475(14) 0.0154(4) Uani 1 1 d .
H13A H 0.3117 0.6863 0.0241 0.019 Uiso 1 1 calc R
H13B H 0.2633 0.6180 0.0578 0.019 Uiso 1 1 calc R
P1 P 0.31912(2) 0.81624(5) 0.16525(3) 0.01278(10) Uani 1 1 d .
Cl1 Cl 0.17416(2) 1.02785(5) 0.11400(4) 0.02026(10) Uani 1 1 d .
Cl2 Cl 0.17245(2) 0.64858(5) 0.14080(4) 0.02234(11) Uani 1 1 d .
Sn1 Sn 0.242388(6) 0.852755(14) 0.254125(10) 0.01562(6) 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'
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
C6 C1 C2 119.41(17) .
C6 C1 P1 120.52(14) .
C2 C1 P1 120.03(15) .
C3 C2 C1 119.93(19) .
C3 C2 H2 120.0 .
C1 C2 H2 120.0 .
C4 C3 C2 120.4(2) .
C4 C3 H3 119.8 .
C2 C3 H3 119.8 .
C5 C4 C3 119.85(19) .
C5 C4 H4 120.1 .
C3 C4 H4 120.1 .
C4 C5 C6 120.35(19) .
C4 C5 H5 119.8 .
C6 C5 H5 119.8 .
C1 C6 C5 120.09(18) .
C1 C6 H6 120.0 .
C5 C6 H6 120.0 .
C12 C7 C8 119.78(18) .
C12 C7 P1 123.37(16) .
C8 C7 P1 116.84(16) .
C9 C8 C7 119.9(2) .
C9 C8 H8 120.1 .
C7 C8 H8 120.1 .
C10 C9 C8 119.9(2) .
C10 C9 H9 120.0 .
C8 C9 H9 120.0 .
C11 C10 C9 120.3(2) .
C11 C10 H10 119.8 .
C9 C10 H10 119.8 .
C10 C11 C12 120.2(2) .
C10 C11 H11 119.9 .
C12 C11 H11 119.9 .
C7 C12 C11 119.8(2) .
C7 C12 H12 120.1 .
C11 C12 H12 120.1 .
C13 C13 P1 111.27(17) 7_565
C13 C13 H13A 109.4 7_565
P1 C13 H13A 109.4 .
C13 C13 H13B 109.4 7_565
P1 C13 H13B 109.4 .
H13A C13 H13B 108.0 .
C7 P1 C1 103.43(9) .
C7 P1 C13 105.93(9) .
C1 P1 C13 104.54(8) .
C7 P1 Sn1 107.03(6) .
C1 P1 Sn1 120.93(6) .
C13 P1 Sn1 113.65(6) .
Cl1 Sn1 Cl2 90.846(19) .
Cl1 Sn1 P1 88.925(16) .
Cl2 Sn1 P1 87.315(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.391(3) .
C1 C2 1.398(3) .
C1 P1 1.8194(19) .
C2 C3 1.388(3) .
C2 H2 0.9500 .
C3 C4 1.388(3) .
C3 H3 0.9500 .
C4 C5 1.379(3) .
C4 H4 0.9500 .
C5 C6 1.392(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.391(3) .
C7 C8 1.396(3) .
C7 P1 1.8090(19) .
C8 C9 1.391(3) .
C8 H8 0.9500 .
C9 C10 1.387(4) .
C9 H9 0.9500 .
C10 C11 1.379(4) .
C10 H10 0.9500 .
C11 C12 1.393(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C13 1.535(3) 7_565
C13 P1 1.8326(19) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
P1 Sn1 2.7675(5) .
Cl1 Sn1 2.4808(5) .
Cl2 Sn1 2.5163(5) .
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
C6 C1 C2 C3 -0.2(3) .
P1 C1 C2 C3 177.49(17) .
C1 C2 C3 C4 -0.7(3) .
C2 C3 C4 C5 0.7(3) .
C3 C4 C5 C6 0.1(3) .
C2 C1 C6 C5 1.0(3) .
P1 C1 C6 C5 -176.70(15) .
C4 C5 C6 C1 -0.9(3) .
C12 C7 C8 C9 2.4(3) .
P1 C7 C8 C9 -178.49(16) .
C7 C8 C9 C10 -1.7(3) .
C8 C9 C10 C11 -0.7(3) .
C9 C10 C11 C12 2.4(4) .
C8 C7 C12 C11 -0.8(3) .
P1 C7 C12 C11 -179.77(17) .
C10 C11 C12 C7 -1.7(3) .
C12 C7 P1 C1 -118.34(17) .
C8 C7 P1 C1 62.63(17) .
C12 C7 P1 C13 -8.66(19) .
C8 C7 P1 C13 172.30(15) .
C12 C7 P1 Sn1 112.91(16) .
C8 C7 P1 Sn1 -66.12(16) .
C6 C1 P1 C7 -150.63(15) .
C2 C1 P1 C7 31.70(18) .
C6 C1 P1 C13 98.67(16) .
C2 C1 P1 C13 -79.00(17) .
C6 C1 P1 Sn1 -31.01(17) .
C2 C1 P1 Sn1 151.32(14) .
C13 C13 P1 C7 -173.95(17) 7_565
C13 C13 P1 C1 -65.06(19) 7_565
C13 C13 P1 Sn1 68.83(19) 7_565
C7 P1 Sn1 Cl1 168.83(7) .
C1 P1 Sn1 Cl1 51.00(7) .
C13 P1 Sn1 Cl1 -74.59(7) .
C7 P1 Sn1 Cl2 -100.27(7) .
C1 P1 Sn1 Cl2 141.90(7) .
C13 P1 Sn1 Cl2 16.31(6) .
