#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:47:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179936 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/31/7023107.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_7023107
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         'C24 H16 F6 N4 Sn3, 2(C H4 O)'
_chemical_formula_sum            'C26 H24 F6 N4 O2 Sn3'
_chemical_formula_weight         894.56
_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                 97.662(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.050(3)
_cell_length_b                   7.4503(11)
_cell_length_c                   20.610(4)
_cell_measurement_reflns_used    5707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2
_cell_measurement_theta_min      2.6
_cell_volume                     2746.8(8)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6207
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    2.781
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.7684
_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    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0197
_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)+(0.0301P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                2793
_reflns_number_total             3072
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt50743b.txt
_cod_data_source_block           '[SnF(phen)]2[SnF4]'
_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      C2/c
_cod_database_code               7023107
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 0.19111(14) 0.3192(3) 0.17409(13) 0.0156(5) Uani 1 1 d .
H1A H 0.1525 0.2672 0.1950 0.019 Uiso 1 1 calc R
C2 C 0.26094(14) 0.3510(3) 0.21127(13) 0.0180(5) Uani 1 1 d .
H2 H 0.2696 0.3181 0.2562 0.022 Uiso 1 1 calc R
C3 C 0.31674(14) 0.4308(3) 0.18161(13) 0.0179(5) Uani 1 1 d .
H3 H 0.3639 0.4564 0.2062 0.021 Uiso 1 1 calc R
C4 C 0.30318(13) 0.4738(3) 0.11459(13) 0.0141(5) Uani 1 1 d .
C5 C 0.35855(14) 0.5568(3) 0.07981(14) 0.0170(5) Uani 1 1 d .
H5 H 0.4054 0.5910 0.1031 0.020 Uiso 1 1 calc R
C6 C 0.34467(14) 0.5864(3) 0.01478(14) 0.0162(5) Uani 1 1 d .
H6 H 0.3822 0.6401 -0.0071 0.019 Uiso 1 1 calc R
C7 C 0.27450(13) 0.5385(3) -0.02192(13) 0.0132(5) Uani 1 1 d .
C8 C 0.25725(15) 0.5650(3) -0.08994(14) 0.0171(5) Uani 1 1 d .
H8 H 0.2936 0.6138 -0.1143 0.020 Uiso 1 1 calc R
C9 C 0.18751(14) 0.5196(3) -0.12079(13) 0.0173(5) Uani 1 1 d .
H9 H 0.1750 0.5370 -0.1666 0.021 Uiso 1 1 calc R
C10 C 0.13513(14) 0.4474(3) -0.08369(13) 0.0146(5) Uani 1 1 d .
H10 H 0.0870 0.4175 -0.1054 0.018 Uiso 1 1 calc R
C11 C 0.21763(13) 0.4635(3) 0.01117(12) 0.0115(5) Uani 1 1 d .
C12 C 0.23257(13) 0.4320(3) 0.08033(13) 0.0125(5) Uani 1 1 d .
C13 C 0.04243(16) -0.1228(3) 0.16144(14) 0.0252(6) Uani 1 1 d .
H13A H 0.0027 -0.1788 0.1826 0.038 Uiso 1 1 calc R
H13B H 0.0238 -0.0978 0.1155 0.038 Uiso 1 1 calc R
H13C H 0.0579 -0.0103 0.1839 0.038 Uiso 1 1 calc R
N1 N 0.17696(11) 0.3592(3) 0.11069(10) 0.0123(4) Uani 1 1 d .
N2 N 0.14931(11) 0.4188(3) -0.02004(11) 0.0128(4) Uani 1 1 d .
F1 F 0.04368(8) 0.57861(18) 0.05078(7) 0.0166(3) Uani 1 1 d .
F2 F 0.02595(8) 0.3484(2) 0.14662(7) 0.0251(4) Uani 1 1 d .
F3 F 0.07925(9) 0.2291(2) 0.27401(8) 0.0231(3) Uani 1 1 d .
Sn1 Sn 0.057660(8) 0.30828(2) 0.050371(8) 0.01163(6) Uani 1 1 d .
Sn2 Sn 0.0000 0.41233(3) 0.2500 0.01439(7) Uani 1 2 d S
O1 O 0.10445(10) -0.2408(3) 0.16490(11) 0.0270(4) Uani 1 1 d .
H1 H 0.0953 -0.3226 0.1369 0.041 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'
N N 0.0061 0.0033 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N1 C1 C2 122.6(2) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C3 C2 C1 119.0(2) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 119.4(2) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C12 C4 C3 118.0(2) . .
C12 C4 C5 119.1(2) . .
C3 C4 C5 122.9(2) . .
C6 C5 C4 120.9(2) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C7 121.2(2) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C8 C7 C11 117.1(2) . .
C8 C7 C6 123.6(2) . .
C11 C7 C6 119.3(2) . .
C9 C8 C7 119.5(2) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 119.0(2) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
N2 C10 C9 123.3(2) . .
N2 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
N2 C11 C7 122.6(2) . .
N2 C11 C12 118.1(2) . .
C7 C11 C12 119.3(2) . .
N1 C12 C4 122.0(2) . .
N1 C12 C11 117.9(2) . .
C4 C12 C11 120.0(2) . .
O1 C13 H13A 109.5 . .
O1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C1 N1 C12 118.8(2) . .
C1 N1 Sn1 121.42(16) . .
C12 N1 Sn1 119.73(16) . .
C10 N2 C11 118.4(2) . .
C10 N2 Sn1 125.36(17) . .
C11 N2 Sn1 116.08(16) . .
Sn1 F2 Sn2 174.73(8) . .
F1 Sn1 F2 79.07(6) . .
F1 Sn1 N1 86.78(6) . .
F2 Sn1 N1 80.17(6) . .
F1 Sn1 N2 76.48(6) . .
F2 Sn1 N2 140.43(6) . .
N1 Sn1 N2 67.90(7) . .
F3 Sn2 F3 93.45(10) 2 .
F3 Sn2 F2 81.70(6) 2 .
F3 Sn2 F2 81.92(6) . .
F3 Sn2 F2 81.92(6) 2 2
F3 Sn2 F2 81.70(6) . 2
F2 Sn2 F2 156.01(7) . 2
C13 O1 H1 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.331(3) .
C1 C2 1.405(4) .
C1 H1A 0.9500 .
C2 C3 1.380(4) .
C2 H2 0.9500 .
C3 C4 1.407(4) .
C3 H3 0.9500 .
C4 C12 1.407(3) .
C4 C5 1.444(3) .
C5 C6 1.348(4) .
C5 H5 0.9500 .
C6 C7 1.431(3) .
C6 H6 0.9500 .
C7 C8 1.409(4) .
C7 C11 1.421(3) .
C8 C9 1.375(4) .
C8 H8 0.9500 .
C9 C10 1.400(3) .
C9 H9 0.9500 .
C10 N2 1.320(3) .
C10 H10 0.9500 .
C11 N2 1.354(3) .
C11 C12 1.434(3) .
C12 N1 1.364(3) .
C13 O1 1.418(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
N1 Sn1 2.369(2) .
N2 Sn1 2.482(2) .
F1 Sn1 2.0300(14) .
F2 Sn1 2.1575(15) .
F2 Sn2 2.2917(15) .
F3 Sn2 1.9913(15) .
Sn2 F3 1.9913(15) 2
Sn2 F2 2.2917(15) 2
O1 H1 0.8400 .
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_4
N1 C1 C2 C3 1.6(4) .
C1 C2 C3 C4 -1.8(4) .
C2 C3 C4 C12 -0.4(3) .
C2 C3 C4 C5 -179.8(2) .
C12 C4 C5 C6 -3.2(4) .
C3 C4 C5 C6 176.2(2) .
C4 C5 C6 C7 0.6(4) .
C5 C6 C7 C8 -179.4(2) .
C5 C6 C7 C11 2.0(4) .
C11 C7 C8 C9 0.5(3) .
C6 C7 C8 C9 -178.1(2) .
C7 C8 C9 C10 -0.2(4) .
C8 C9 C10 N2 -0.6(4) .
C8 C7 C11 N2 -0.2(3) .
C6 C7 C11 N2 178.4(2) .
C8 C7 C11 C12 179.3(2) .
C6 C7 C11 C12 -2.0(3) .
C3 C4 C12 N1 2.9(3) .
C5 C4 C12 N1 -177.7(2) .
C3 C4 C12 C11 -176.3(2) .
C5 C4 C12 C11 3.1(3) .
N2 C11 C12 N1 -0.2(3) .
C7 C11 C12 N1 -179.8(2) .
N2 C11 C12 C4 179.0(2) .
C7 C11 C12 C4 -0.5(3) .
C2 C1 N1 C12 0.8(4) .
C2 C1 N1 Sn1 -178.84(17) .
C4 C12 N1 C1 -3.1(3) .
C11 C12 N1 C1 176.1(2) .
C4 C12 N1 Sn1 176.54(17) .
C11 C12 N1 Sn1 -4.3(3) .
C9 C10 N2 C11 0.9(4) .
C9 C10 N2 Sn1 176.23(16) .
C7 C11 N2 C10 -0.4(3) .
C12 C11 N2 C10 180.0(2) .
C7 C11 N2 Sn1 -176.24(16) .
C12 C11 N2 Sn1 4.2(3) .
Sn2 F2 Sn1 F1 -46.4(8) .
Sn2 F2 Sn1 N1 42.2(8) .
Sn2 F2 Sn1 N2 6.2(9) .
C1 N1 Sn1 F1 107.40(18) .
C12 N1 Sn1 F1 -72.19(17) .
C1 N1 Sn1 F2 27.94(18) .
C12 N1 Sn1 F2 -151.65(17) .
C1 N1 Sn1 N2 -175.9(2) .
C12 N1 Sn1 N2 4.52(15) .
C10 N2 Sn1 F1 -87.92(19) .
C11 N2 Sn1 F1 87.54(16) .
C10 N2 Sn1 F2 -141.27(17) .
C11 N2 Sn1 F2 34.2(2) .
C10 N2 Sn1 N1 -179.9(2) .
C11 N2 Sn1 N1 -4.48(15) .
Sn1 F2 Sn2 F3 173.0(8) 2
Sn1 F2 Sn2 F3 -92.3(8) .
Sn1 F2 Sn2 F2 -139.7(8) 2
