#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:47:38 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179936 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/31/7023117.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_7023117
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 H26 P2, 2(Cl3 Sn)'
_chemical_formula_sum            'C26 H26 Cl6 P2 Sn2'
_chemical_formula_weight         850.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 113.011(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.407(5)
_cell_length_b                   16.501(6)
_cell_length_c                   9.233(4)
_cell_measurement_reflns_used    5399
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      2.3
_cell_volume                     1599.6(11)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r11 (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      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9358
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.8804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0055P)²+5.5879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                3238
_reflns_number_total             3635
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt50743b.txt
_cod_data_source_block           '[Ph2P(H)CH2CH2P(H)Ph2][SnCl3]2'
_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_sg_symbol_H-M      P21/c
_cod_database_code               7023117
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
C1 C 0.7404(5) 0.4142(3) 0.8348(6) 0.0173(11) Uani 1 1 d .
C2 C 0.6364(5) 0.4471(3) 0.8559(6) 0.0213(12) Uani 1 1 d .
H2 H 0.6158 0.5028 0.8337 0.026 Uiso 1 1 calc R
C3 C 0.5627(5) 0.3988(3) 0.9091(6) 0.0240(12) Uani 1 1 d .
H3 H 0.4912 0.4210 0.9237 0.029 Uiso 1 1 calc R
C4 C 0.5935(5) 0.3177(4) 0.9412(7) 0.0285(13) Uani 1 1 d .
H4 H 0.5443 0.2847 0.9805 0.034 Uiso 1 1 calc R
C5 C 0.6955(5) 0.2843(3) 0.9165(7) 0.0277(13) Uani 1 1 d .
H5 H 0.7148 0.2284 0.9365 0.033 Uiso 1 1 calc R
C6 C 0.7691(5) 0.3323(3) 0.8629(7) 0.0242(12) Uani 1 1 d .
H6 H 0.8389 0.3095 0.8453 0.029 Uiso 1 1 calc R
C7 C 0.8423(5) 0.4510(3) 0.5904(6) 0.0183(11) Uani 1 1 d .
C8 C 0.9375(5) 0.4030(3) 0.5794(6) 0.0255(13) Uani 1 1 d .
H8 H 1.0063 0.3858 0.6721 0.031 Uiso 1 1 calc R
C9 C 0.9327(5) 0.3800(3) 0.4341(7) 0.0265(13) Uani 1 1 d .
H9 H 0.9988 0.3474 0.4269 0.032 Uiso 1 1 calc R
C10 C 0.8340(5) 0.4038(3) 0.3003(6) 0.0233(12) Uani 1 1 d .
H10 H 0.8309 0.3865 0.2007 0.028 Uiso 1 1 calc R
C11 C 0.7384(6) 0.4527(4) 0.3084(7) 0.0370(16) Uani 1 1 d .
H11 H 0.6708 0.4701 0.2149 0.044 Uiso 1 1 calc R
C12 C 0.7419(6) 0.4763(4) 0.4546(7) 0.0360(15) Uani 1 1 d .
H12 H 0.6763 0.5094 0.4616 0.043 Uiso 1 1 calc R
C13 C 0.9973(5) 0.4842(3) 0.9207(5) 0.0177(11) Uani 1 1 d .
H13A H 1.0348 0.4292 0.9353 0.021 Uiso 1 1 calc R
H13B H 1.0491 0.5199 0.8828 0.021 Uiso 1 1 calc R
P1 P 0.83766(12) 0.48032(8) 0.77494(16) 0.0177(3) Uani 1 1 d .
Cl1 Cl 0.40200(12) 0.35304(8) 0.37693(16) 0.0264(3) Uani 1 1 d .
Cl2 Cl 0.07159(12) 0.30493(8) 0.17171(16) 0.0228(3) Uani 1 1 d .
Cl3 Cl 0.26241(12) 0.35963(8) -0.04411(15) 0.0205(3) Uani 1 1 d .
Sn1 Sn 0.27709(3) 0.25519(2) 0.16522(4) 0.01898(10) Uani 1 1 d .
H1 H 0.785(5) 0.556(3) 0.746(7) 0.033(16) Uiso 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
C2 C1 C6 120.4(5) .
C2 C1 P1 118.2(4) .
C6 C1 P1 121.4(4) .
C3 C2 C1 119.8(5) .
C3 C2 H2 120.1 .
C1 C2 H2 120.1 .
C2 C3 C4 119.7(5) .
C2 C3 H3 120.2 .
C4 C3 H3 120.2 .
C5 C4 C3 120.6(5) .
C5 C4 H4 119.7 .
C3 C4 H4 119.7 .
C6 C5 C4 120.0(5) .
C6 C5 H5 120.0 .
C4 C5 H5 120.0 .
C5 C6 C1 119.5(5) .
C5 C6 H6 120.2 .
C1 C6 H6 120.2 .
C8 C7 C12 120.0(5) .
C8 C7 P1 122.8(4) .
C12 C7 P1 117.2(4) .
C9 C8 C7 119.9(5) .
C9 C8 H8 120.1 .
C7 C8 H8 120.1 .
C10 C9 C8 120.6(5) .
C10 C9 H9 119.7 .
C8 C9 H9 119.7 .
C9 C10 C11 120.5(5) .
C9 C10 H10 119.7 .
C11 C10 H10 119.7 .
C10 C11 C12 119.5(5) .
C10 C11 H11 120.3 .
C12 C11 H11 120.3 .
C11 C12 C7 119.5(5) .
C11 C12 H12 120.2 .
C7 C12 H12 120.2 .
C13 C13 P1 112.3(4) 3_767
C13 C13 H13A 109.2 3_767
P1 C13 H13A 109.2 .
C13 C13 H13B 109.2 3_767
P1 C13 H13B 109.2 .
H13A C13 H13B 107.9 .
C1 P1 C7 112.4(2) .
C1 P1 C13 111.1(2) .
C7 P1 C13 108.9(2) .
C1 P1 H1 110(2) .
C7 P1 H1 104(2) .
C13 P1 H1 111(2) .
Cl1 Sn1 Cl2 91.28(5) .
Cl1 Sn1 Cl3 90.27(5) .
Cl2 Sn1 Cl3 90.68(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.386(7) .
C1 C6 1.391(7) .
C1 P1 1.791(5) .
C2 C3 1.382(7) .
C2 H2 0.9500 .
C3 C4 1.386(8) .
C3 H3 0.9500 .
C4 C5 1.385(8) .
C4 H4 0.9500 .
C5 C6 1.379(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.380(7) .
C7 C12 1.391(7) .
C7 P1 1.792(5) .
C8 C9 1.374(7) .
C8 H8 0.9500 .
C9 C10 1.364(7) .
C9 H9 0.9500 .
C10 C11 1.382(8) .
C10 H10 0.9500 .
C11 C12 1.389(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C13 1.534(9) 3_767
C13 P1 1.793(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
P1 H1 1.37(5) .
Cl1 Sn1 2.5061(15) .
Cl2 Sn1 2.5064(16) .
Cl3 Sn1 2.5457(15) .
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 1.8(8) .
P1 C1 C2 C3 -177.0(4) .
C1 C2 C3 C4 0.0(8) .
C2 C3 C4 C5 -1.7(8) .
C3 C4 C5 C6 1.5(9) .
C4 C5 C6 C1 0.3(8) .
C2 C1 C6 C5 -1.9(8) .
P1 C1 C6 C5 176.7(4) .
C12 C7 C8 C9 -0.2(9) .
P1 C7 C8 C9 177.4(4) .
C7 C8 C9 C10 -0.5(9) .
C8 C9 C10 C11 1.3(9) .
C9 C10 C11 C12 -1.4(10) .
C10 C11 C12 C7 0.6(10) .
C8 C7 C12 C11 0.2(9) .
P1 C7 C12 C11 -177.6(5) .
C2 C1 P1 C7 -119.7(4) .
C6 C1 P1 C7 61.6(5) .
C2 C1 P1 C13 117.9(4) .
C6 C1 P1 C13 -60.8(5) .
C8 C7 P1 C1 -94.9(5) .
C12 C7 P1 C1 82.8(5) .
C8 C7 P1 C13 28.6(5) .
C12 C7 P1 C13 -153.7(4) .
C13 C13 P1 C1 -60.5(6) 3_767
C13 C13 P1 C7 175.2(5) 3_767
