#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:47:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179936 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/31/7023106.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_7023106
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         '(C10 H8 F N2 Sn 1+)2, (F6 Sn 2-)'
_chemical_formula_sum            'C20 H16 F8 N4 Sn3'
_chemical_formula_weight         820.44
_chemical_name_systematic
;
bis((2,2'-bipyridine)fluorotin(II)) hexafluorostannate(IV)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-27
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                71.534(10)
_cell_angle_beta                 75.959(10)
_cell_angle_gamma                73.295(10)
_cell_formula_units_Z            1
_cell_length_a                   7.585(4)
_cell_length_b                   8.451(4)
_cell_length_c                   9.536(5)
_cell_measurement_reflns_used    5325
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     547.5(5)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r7 (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 plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 '
_diffrn_measurement_method       'Profile data from ω-scans'
_diffrn_radiation_collimation    'Confocal mirrors, HF VariMax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5769
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.34
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_type              'Rigaku FR-E+ SuperBright'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.481
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Jacobson, R.A. (1998). REQAB. Private communication to the
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0285
_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)+(0.0188P)²+1.4913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                2217
_reflns_number_total             2508
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt50743b.txt
_cod_data_source_block           '[SnF(bipy)]2[SnF6]'
_cod_original_cell_volume        547.5(4)
_cod_database_code               7023106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Sn1 Sn 0.0000 0.0000 0.0000 0.01391(10) Uani 1 2 d S
Sn2 Sn 0.54966(3) 0.00560(3) -0.30717(3) 0.01290(8) Uani 1 1 d .
F1 F 0.0462(3) -0.2484(3) 0.0511(3) 0.0225(5) Uani 1 1 d .
F2 F 0.1463(3) -0.0166(3) 0.1492(3) 0.0209(5) Uani 1 1 d .
F3 F 0.2337(3) -0.0095(3) -0.1512(3) 0.0211(5) Uani 1 1 d .
F4 F 0.3717(3) 0.1345(3) -0.4559(2) 0.0165(5) Uani 1 1 d .
N1 N 0.4892(4) 0.2499(4) -0.2295(3) 0.0118(6) Uani 1 1 d .
N2 N 0.7326(4) 0.1906(4) -0.4706(3) 0.0125(6) Uani 1 1 d .
C1 C 0.3674(5) 0.2701(5) -0.1045(4) 0.0141(7) Uani 1 1 d .
H1 H 0.3114 0.1783 -0.0440 0.017 Uiso 1 1 calc R
C2 C 0.3212(5) 0.4197(5) -0.0616(4) 0.0149(8) Uani 1 1 d .
H2 H 0.2322 0.4319 0.0258 0.018 Uiso 1 1 calc R
C3 C 0.4060(5) 0.5525(5) -0.1475(4) 0.0154(8) Uani 1 1 d .
H3 H 0.3739 0.6579 -0.1213 0.019 Uiso 1 1 calc R
C4 C 0.5379(5) 0.5287(5) -0.2716(4) 0.0141(7) Uani 1 1 d .
H4 H 0.6015 0.6162 -0.3298 0.017 Uiso 1 1 calc R
C5 C 0.5770(5) 0.3759(5) -0.3110(4) 0.0125(7) Uani 1 1 d .
C6 C 0.7128(5) 0.3425(5) -0.4442(4) 0.0130(7) Uani 1 1 d .
C7 C 0.8102(5) 0.4628(5) -0.5406(4) 0.0150(8) Uani 1 1 d .
H7 H 0.7921 0.5706 -0.5216 0.018 Uiso 1 1 calc R
C8 C 0.9340(5) 0.4237(5) -0.6650(4) 0.0162(8) Uani 1 1 d .
H8 H 1.0030 0.5034 -0.7319 0.019 Uiso 1 1 calc R
C9 C 0.9547(5) 0.2651(5) -0.6894(4) 0.0168(8) Uani 1 1 d .
H9 H 1.0391 0.2341 -0.7731 0.020 Uiso 1 1 calc R
C10 C 0.8512(5) 0.1538(5) -0.5907(4) 0.0138(7) Uani 1 1 d .
H10 H 0.8647 0.0463 -0.6088 0.017 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'
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
F1 Sn1 F1 180.0 2 .
F1 Sn1 F2 90.32(10) 2 2
F1 Sn1 F2 89.68(10) . 2
F1 Sn1 F2 89.68(10) 2 .
F1 Sn1 F2 90.32(10) . .
F2 Sn1 F2 180.00(12) 2 .
F1 Sn1 F3 90.63(9) 2 .
F1 Sn1 F3 89.37(9) . .
F2 Sn1 F3 91.21(10) 2 .
F2 Sn1 F3 88.79(10) . .
F1 Sn1 F3 89.37(9) 2 2
F1 Sn1 F3 90.63(9) . 2
F2 Sn1 F3 88.79(10) 2 2
F2 Sn1 F3 91.21(10) . 2
F3 Sn1 F3 180.00(15) . 2
F4 Sn2 N1 88.58(10) . .
F4 Sn2 N2 81.97(10) . .
N1 Sn2 N2 70.12(11) . .
F4 Sn2 F3 76.47(9) . .
N1 Sn2 F3 81.24(9) . .
N2 Sn2 F3 144.39(9) . .
Sn1 F3 Sn2 167.86(12) . .
C1 N1 C5 119.2(3) . .
C1 N1 Sn2 121.4(3) . .
C5 N1 Sn2 119.4(2) . .
C10 N2 C6 119.0(3) . .
C10 N2 Sn2 122.8(3) . .
C6 N2 Sn2 118.2(2) . .
N1 C1 C2 122.0(4) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C1 C2 C3 119.2(3) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 118.8(3) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 119.6(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 121.1(3) . .
N1 C5 C6 116.2(3) . .
C4 C5 C6 122.7(3) . .
N2 C6 C7 121.5(3) . .
N2 C6 C5 116.1(3) . .
C7 C6 C5 122.4(3) . .
C8 C7 C6 119.3(4) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C7 C8 C9 118.4(4) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
C10 C9 C8 119.0(3) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
N2 C10 C9 122.7(4) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 F1 1.944(2) 2
Sn1 F1 1.944(2) .
Sn1 F2 1.956(2) 2
Sn1 F2 1.956(2) .
Sn1 F3 1.995(2) .
Sn1 F3 1.995(2) 2
Sn2 F4 2.031(2) .
Sn2 N1 2.298(3) .
Sn2 N2 2.335(3) .
Sn2 F3 2.510(2) .
N1 C1 1.344(4) .
N1 C5 1.347(5) .
N2 C10 1.335(4) .
N2 C6 1.346(5) .
C1 C2 1.375(5) .
C1 H1 0.9500 .
C2 C3 1.386(6) .
C2 H2 0.9500 .
C3 C4 1.379(5) .
C3 H3 0.9500 .
C4 C5 1.389(5) .
C4 H4 0.9500 .
C5 C6 1.476(5) .
C6 C7 1.390(5) .
C7 C8 1.388(5) .
C7 H7 0.9500 .
C8 C9 1.390(5) .
C8 H8 0.9500 .
C9 C10 1.376(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Sn2 F3 2.510(2) .
Sn2 F2 3.081(3) 2_655
Sn2 F4 2.738(2) 2_654
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
N1 C5 C6 N2 0.8(5)
