#------------------------------------------------------------------------------
#$Date: 2021-06-21 10:37:07 +0300 (Mon, 21 Jun 2021) $
#$Revision: 266591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563617.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_1563617
loop_
_publ_author_name
'Perry, Houston'
'Zoń, Jerzy'
'Law, Justin'
'Clearfield, Abraham'
_publ_section_title
;
 Structural variations of SnII pyridylphosphonates influenced by an
 uncommon Sn--N interaction
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1165
_journal_page_last               1173
_journal_paper_doi               10.1016/j.jssc.2010.03.016
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'C10 H8 N2 O7 P2 Sn3'
_chemical_formula_sum            'C10 H8 N2 O7 P2 Sn3'
_chemical_formula_weight         686.19
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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_method           SHELXL-97
_cell_angle_alpha                104.510(11)
_cell_angle_beta                 90.326(11)
_cell_angle_gamma                110.897(11)
_cell_formula_units_Z            2
_cell_length_a                   7.2406(14)
_cell_length_b                   9.9524(19)
_cell_length_c                   12.604(3)
_cell_measurement_reflns_used    888
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      58.695
_cell_measurement_theta_min      4.939
_cell_volume                     816.9(3)
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6200
_diffrn_reflns_theta_full        58.73
_diffrn_reflns_theta_max         58.73
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    38.424
_exptl_absorpt_correction_T_max  0.4623
_exptl_absorpt_correction_T_min  0.0817
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00142(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2167
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+4.1003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                2038
_reflns_number_total             2167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1165.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563617
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.83976(8) 0.51874(6) 0.38946(5) 0.0272(3) Uani 1 1 d . . .
Sn2 Sn 0.83938(8) 0.49377(6) 0.11055(5) 0.0261(2) Uani 1 1 d . . .
Sn3 Sn 0.59866(8) 0.48616(6) 0.75524(5) 0.0258(2) Uani 1 1 d . . .
P1 P 0.6242(3) 0.7024(2) 0.58107(18) 0.0264(5) Uani 1 1 d D . .
P2 P 0.6290(3) 0.7049(2) 0.01272(19) 0.0257(5) Uani 1 1 d . . .
O1 O 0.6651(9) 0.6408(7) 0.4635(5) 0.0309(14) Uani 1 1 d . . .
O2 O 0.4054(9) 0.6788(6) 0.5853(5) 0.0274(13) Uani 1 1 d . . .
O3 O 0.7124(9) 0.6479(7) 0.6639(5) 0.0313(14) Uani 1 1 d . . .
O4 O 0.6704(9) 0.4802(7) 0.2434(5) 0.0310(14) Uani 1 1 d . . .
O5 O 0.7040(8) 0.6647(7) -0.1003(5) 0.0295(14) Uani 1 1 d . . .
O6 O 0.7374(9) 0.6811(6) 0.1058(5) 0.0310(14) Uani 1 1 d . . .
O7 O 0.5961(9) 0.3688(6) -0.0122(5) 0.0297(14) Uani 1 1 d . . .
N1 N 0.9753(10) 1.2086(8) 0.6402(6) 0.0317(17) Uani 1 1 d DU . .
C1 C 1.0656(13) 1.1164(9) 0.6545(7) 0.033(2) Uani 1 1 d DU . .
H1 H 1.2049 1.1571 0.6753 0.040 Uiso 1 1 calc R . .
C2 C 0.9639(12) 0.9637(10) 0.6403(7) 0.032(2) Uani 1 1 d DU . .
H2 H 1.0340 0.9023 0.6499 0.038 Uiso 1 1 calc R . .
C3 C 0.7598(11) 0.9022(9) 0.6121(7) 0.0281(18) Uani 1 1 d DU . .
C4 C 0.6659(13) 0.9982(9) 0.6008(7) 0.036(2) Uani 1 1 d DU . .
H4 H 0.5258 0.9609 0.5833 0.043 Uiso 1 1 calc R . .
C5 C 0.7765(13) 1.1481(9) 0.6151(7) 0.038(2) Uani 1 1 d DU . .
H5 H 0.7090 1.2116 0.6067 0.045 Uiso 1 1 calc R . .
N2 N 0.7758(10) 1.2146(8) 0.0993(6) 0.0304(16) Uani 1 1 d DU . .
C6 C 0.8163(14) 1.1395(9) 0.0026(7) 0.033(2) Uani 1 1 d DU . .
H6 H 0.8781 1.1945 -0.0476 0.039 Uiso 1 1 calc R . .
C7 C 0.7725(13) 0.9875(9) -0.0268(8) 0.034(2) Uani 1 1 d DU . .
H7 H 0.8001 0.9395 -0.0967 0.040 Uiso 1 1 calc R . .
C8 C 0.6878(11) 0.9052(9) 0.0466(6) 0.0263(18) Uani 1 1 d DU . .
C9 C 0.6485(13) 0.9806(9) 0.1469(7) 0.032(2) Uani 1 1 d DU . .
H9 H 0.5921 0.9283 0.1996 0.038 Uiso 1 1 calc R . .
C10 C 0.6924(13) 1.1333(9) 0.1697(7) 0.033(2) Uani 1 1 d DU . .
H10 H 0.6623 1.1830 0.2381 0.039 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
O4 Sn1 O1 85.2(2) . .
O4 Sn1 O2 85.7(2) . 2_666
O1 Sn1 O2 85.0(2) . 2_666
O4 Sn2 O7 95.5(2) . .
O4 Sn2 O6 83.2(2) . .
O7 Sn2 O6 82.6(2) . .
O4 Sn3 O5 88.1(2) 2_666 1_556
O4 Sn3 O3 89.9(2) 2_666 .
O5 Sn3 O3 87.4(2) 1_556 .
O3 P1 O2 115.7(3) . .
O3 P1 O1 111.8(4) . .
O2 P1 O1 110.6(3) . .
O3 P1 C3 106.4(4) . .
O2 P1 C3 106.8(3) . .
O1 P1 C3 104.6(4) . .
O6 P2 O7 110.6(4) . 2_665
O6 P2 O5 114.2(4) . .
O7 P2 O5 113.8(3) 2_665 .
O6 P2 C8 105.2(3) . .
O7 P2 C8 106.8(4) 2_665 .
O5 P2 C8 105.4(3) . .
P1 O1 Sn1 135.9(4) . .
P1 O2 Sn1 127.9(3) . 2_666
P1 O3 Sn3 135.8(4) . .
Sn1 O4 Sn3 121.1(3) . 2_666
Sn1 O4 Sn2 112.5(3) . .
Sn3 O4 Sn2 121.9(3) 2_666 .
P2 O5 Sn3 135.4(4) . 1_554
P2 O6 Sn2 130.5(3) . .
P2 O7 Sn2 135.4(4) 2_665 .
C1 N1 C5 116.9(7) . .
N1 C1 C2 123.0(8) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 119.5(8) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 117.5(8) . .
C2 C3 P1 121.2(6) . .
C4 C3 P1 121.2(6) . .
C5 C4 C3 119.9(8) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 123.2(8) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C6 N2 C10 116.5(7) . .
N2 C6 C7 123.5(8) . .
N2 C6 H6 118.2 . .
C7 C6 H6 118.2 . .
C6 C7 C8 119.4(8) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C9 C8 C7 117.9(8) . .
C9 C8 P2 120.7(6) . .
C7 C8 P2 121.3(6) . .
C10 C9 C8 119.4(8) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
N2 C10 C9 123.3(8) . .
N2 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O4 2.080(6) .
Sn1 O1 2.118(6) .
Sn1 O2 2.225(6) 2_666
Sn2 O4 2.083(6) .
Sn2 O7 2.118(6) .
Sn2 O6 2.250(6) .
Sn3 O4 2.090(6) 2_666
Sn3 O5 2.110(6) 1_556
Sn3 O3 2.142(6) .
P1 O3 1.522(7) .
P1 O2 1.520(7) .
P1 O1 1.529(7) .
P1 C3 1.812(9) .
P2 O6 1.520(7) .
P2 O7 1.529(6) 2_665
P2 O5 1.537(6) .
P2 C8 1.817(8) .
O2 Sn1 2.225(6) 2_666
O4 Sn3 2.090(6) 2_666
O5 Sn3 2.110(6) 1_554
O7 P2 1.529(6) 2_665
N1 C1 1.346(10) .
N1 C5 1.348(10) .
C1 C2 1.395(11) .
C1 H1 0.9500 .
C2 C3 1.387(10) .
C2 H2 0.9500 .
C3 C4 1.388(10) .
C4 C5 1.382(11) .
C4 H4 0.9500 .
C5 H5 0.9500 .
N2 C6 1.354(10) .
N2 C10 1.350(10) .
C6 C7 1.379(11) .
C6 H6 0.9500 .
C7 C8 1.390(10) .
C7 H7 0.9500 .
C8 C9 1.387(10) .
C9 C10 1.389(11) .
C9 H9 0.9500 .
C10 H10 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O3 P1 O1 Sn1 -8.4(6) . . . .
O2 P1 O1 Sn1 -139.0(5) . . . .
C3 P1 O1 Sn1 106.4(5) . . . .
O4 Sn1 O1 P1 164.9(5) . . . .
O2 Sn1 O1 P1 78.9(5) 2_666 . . .
O3 P1 O2 Sn1 -40.0(5) . . . 2_666
O1 P1 O2 Sn1 88.4(5) . . . 2_666
C3 P1 O2 Sn1 -158.3(4) . . . 2_666
O2 P1 O3 Sn3 23.5(7) . . . .
O1 P1 O3 Sn3 -104.4(5) . . . .
C3 P1 O3 Sn3 141.9(5) . . . .
O4 Sn3 O3 P1 -29.7(5) 2_666 . . .
O5 Sn3 O3 P1 -117.8(5) 1_556 . . .
O1 Sn1 O4 Sn3 -16.8(3) . . . 2_666
O2 Sn1 O4 Sn3 68.5(3) 2_666 . . 2_666
O1 Sn1 O4 Sn2 139.7(3) . . . .
O2 Sn1 O4 Sn2 -134.9(3) 2_666 . . .
O7 Sn2 O4 Sn1 159.3(3) . . . .
O6 Sn2 O4 Sn1 -118.9(3) . . . .
O7 Sn2 O4 Sn3 -44.4(3) . . . 2_666
O6 Sn2 O4 Sn3 37.5(3) . . . 2_666
O6 P2 O5 Sn3 104.6(5) . . . 1_554
O7 P2 O5 Sn3 -23.7(6) 2_665 . . 1_554
C8 P2 O5 Sn3 -140.4(5) . . . 1_554
O7 P2 O6 Sn2 88.3(5) 2_665 . . .
O5 P2 O6 Sn2 -41.6(6) . . . .
C8 P2 O6 Sn2 -156.7(4) . . . .
O4 Sn2 O6 P2 -124.4(5) . . . .
O7 Sn2 O6 P2 -28.0(5) . . . .
O4 Sn2 O7 P2 2.0(5) . . . 2_665
O6 Sn2 O7 P2 -80.4(5) . . . 2_665
C5 N1 C1 C2 2.5(12) . . . .
N1 C1 C2 C3 -1.2(14) . . . .
C1 C2 C3 C4 -0.8(13) . . . .
C1 C2 C3 P1 174.6(7) . . . .
O3 P1 C3 C2 40.5(8) . . . .
O2 P1 C3 C2 164.7(7) . . . .
O1 P1 C3 C2 -78.0(8) . . . .
O3 P1 C3 C4 -144.2(7) . . . .
O2 P1 C3 C4 -20.0(8) . . . .
O1 P1 C3 C4 97.3(7) . . . .
C2 C3 C4 C5 1.5(12) . . . .
P1 C3 C4 C5 -173.9(5) . . . .
C1 N1 C5 C4 -1.8(9) . . . .
C3 C4 C5 N1 -0.2(9) . . . .
C10 N2 C6 C7 1.6(14) . . . .
N2 C6 C7 C8 -2.0(14) . . . .
C6 C7 C8 C9 0.8(13) . . . .
C6 C7 C8 P2 -179.5(7) . . . .
O6 P2 C8 C9 -55.9(8) . . . .
O7 P2 C8 C9 61.7(8) 2_665 . . .
O5 P2 C8 C9 -176.9(7) . . . .
O6 P2 C8 C7 124.4(7) . . . .
O7 P2 C8 C7 -118.0(7) 2_665 . . .
O5 P2 C8 C7 3.4(8) . . . .
C7 C8 C9 C10 0.7(13) . . . .
P2 C8 C9 C10 -179.0(7) . . . .
C6 N2 C10 C9 0.0(13) . . . .
C8 C9 C10 N2 -1.2(14) . . . .
