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#$Date: 2021-07-13 12:31:11 +0300 (Tue, 13 Jul 2021) $
#$Revision: 267499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/41/1564127.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_1564127
loop_
_publ_author_name
'Basu Baul, Tushar S.'
'Addepalli, Maheswara Rao'
'Lyčka, Antonin'
'van Terwingen, Steven'
'Fátima C. Guedes da Silva, M.'
_publ_section_title
;
 Synthesis and structural characterization of diorganotin(IV) complexes
 with heteroditopic pyridyl-ONO′-ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119892
_journal_paper_doi               10.1016/j.ica.2020.119892
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C48 H68 N8 O4 Sn2'
_chemical_formula_sum            'C48 H68 N8 O4 Sn2'
_chemical_formula_weight         1058.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                104.527(4)
_cell_angle_beta                 108.128(4)
_cell_angle_gamma                101.653(4)
_cell_formula_units_Z            1
_cell_length_a                   9.834(3)
_cell_length_b                   11.509(3)
_cell_length_c                   12.396(3)
_cell_measurement_reflns_used    4002
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.29
_cell_volume                     1229.5(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2013
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17131
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.541
_diffrn_reflns_theta_min         1.836
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_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     283
_refine_ls_number_reflns         6172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0460P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5175
_reflns_number_total             6172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Compound5.cif
_cod_data_source_block           h19_a07
_cod_original_cell_volume        1229.4(6)
_cod_database_code               1564127
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.874
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.47920(2) 0.13014(2) 0.43846(2) 0.02099(7) Uani 1 1 d . . . . .
O1 O 0.4780(2) -0.05896(18) 0.39018(18) 0.0237(4) Uani 1 1 d . . . . .
O2 O 0.4597(2) 0.30807(18) 0.39762(19) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.4481(3) 0.0753(2) 0.2423(2) 0.0244(5) Uani 1 1 d . . . . .
N2 N 0.6679(3) 0.5218(2) 0.1038(2) 0.0274(5) Uani 1 1 d . . . . .
N3 N 0.7085(3) 0.6405(2) 0.1383(2) 0.0291(6) Uani 1 1 d . . . . .
N4 N 0.8669(3) 0.8884(3) 0.0396(3) 0.0381(7) Uani 1 1 d . . . . .
C1 C 0.5090(3) -0.1024(3) 0.2852(3) 0.0269(6) Uani 1 1 d . . . . .
H1A H 0.4834 -0.1954 0.2580 0.032 Uiso 1 1 calc R U . . .
H1B H 0.6173 -0.0668 0.3037 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4167(3) -0.0618(3) 0.1860(3) 0.0270(6) Uani 1 1 d . . . . .
H2 H 0.4519 -0.0777 0.1178 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2493(3) -0.1277(3) 0.1395(3) 0.0307(7) Uani 1 1 d . . . . .
H3A H 0.1939 -0.0814 0.0936 0.037 Uiso 1 1 calc R U . . .
H3B H 0.2189 -0.1263 0.2087 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2069(4) -0.2651(3) 0.0577(3) 0.0393(8) Uani 1 1 d . . . . .
H4A H 0.2122 -0.2665 -0.0203 0.059 Uiso 1 1 calc R U . . .
H4B H 0.1044 -0.3103 0.0453 0.059 Uiso 1 1 calc R U . . .
H4C H 0.2769 -0.3059 0.0960 0.059 Uiso 1 1 calc R U . . .
C5 C 0.4811(3) 0.1477(3) 0.1846(3) 0.0243(6) Uani 1 1 d . . . . .
H5 H 0.4775 0.1071 0.1065 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5228(3) 0.2826(3) 0.2242(3) 0.0221(6) Uani 1 1 d . . . . .
C7 C 0.5126(3) 0.3567(3) 0.3303(3) 0.0229(6) Uani 1 1 d . . . . .
C8 C 0.5575(3) 0.4900(3) 0.3596(3) 0.0274(6) Uani 1 1 d . . . . .
H8 H 0.5520 0.5417 0.4301 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6086(3) 0.5450(3) 0.2877(3) 0.0286(7) Uani 1 1 d . . . . .
H9 H 0.6391 0.6342 0.3097 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6165(3) 0.4714(3) 0.1820(3) 0.0260(6) Uani 1 1 d . . . . .
C11 C 0.5735(3) 0.3417(3) 0.1511(3) 0.0243(6) Uani 1 1 d . . . . .
H11 H 0.5781 0.2916 0.0794 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7624(3) 0.6921(3) 0.0609(3) 0.0280(6) Uani 1 1 d . . . . .
C13 C 0.8121(4) 0.8219(3) 0.0991(3) 0.0360(8) Uani 1 1 d . . . . .
H13 H 0.8071 0.8670 0.1725 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8739(3) 0.8224(3) -0.0623(3) 0.0315(7) Uani 1 1 d . . . . .
H14 H 0.9149 0.8673 -0.1053 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8250(4) 0.6917(3) -0.1093(3) 0.0305(7) Uani 1 1 d . . . . .
H15 H 0.8303 0.6491 -0.1835 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7683(3) 0.6245(3) -0.0464(3) 0.0302(7) Uani 1 1 d . . . . .
H16 H 0.7345 0.5349 -0.0758 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7138(3) 0.2282(3) 0.5244(3) 0.0284(6) Uani 1 1 d . . . . .
H17A H 0.7688 0.1674 0.5409 0.034 Uiso 1 1 calc R U . . .
H17B H 0.7467 0.2635 0.4684 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7567(4) 0.3355(3) 0.6429(3) 0.0378(8) Uani 1 1 d . . . . .
H18A H 0.7031 0.3972 0.6264 0.045 Uiso 1 1 calc R U . . .
H18B H 0.7230 0.3006 0.6988 0.045 Uiso 1 1 calc R U . . .
C19 C 0.9247(4) 0.4032(4) 0.7037(4) 0.0485(10) Uani 1 1 d . . . . .
H19A H 0.9466 0.4636 0.7840 0.058 Uiso 1 1 calc R U . . .
H19B H 0.9789 0.3408 0.7157 0.058 Uiso 1 1 calc R U . . .
C20 C 0.9819(4) 0.4735(4) 0.6307(4) 0.0620(13) Uani 1 1 d . . . . .
H20A H 0.9654 0.4135 0.5527 0.093 Uiso 1 1 calc R U . . .
H20B H 1.0895 0.5177 0.6745 0.093 Uiso 1 1 calc R U . . .
H20C H 0.9277 0.5347 0.6177 0.093 Uiso 1 1 calc R U . . .
C21 C 0.2648(3) 0.1160(3) 0.4516(3) 0.0241(6) Uani 1 1 d . . . . .
H21A H 0.2244 0.0309 0.4538 0.029 Uiso 1 1 calc R U . . .
H21B H 0.2811 0.1775 0.5297 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1451(3) 0.1374(3) 0.3533(3) 0.0271(6) Uani 1 1 d . . . . .
H22A H 0.1854 0.2206 0.3474 0.033 Uiso 1 1 calc R U . . .
H22B H 0.1220 0.0724 0.2752 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0014(4) 0.1327(3) 0.3748(3) 0.0341(7) Uani 1 1 d . . . . .
H23A H 0.0243 0.1974 0.4531 0.041 Uiso 1 1 calc R U . . .
H23B H -0.0395 0.0493 0.3801 0.041 Uiso 1 1 calc R U . . .
C24 C -0.1180(4) 0.1551(3) 0.2753(3) 0.0375(8) Uani 1 1 d . . . . .
H24A H -0.0804 0.2396 0.2728 0.056 Uiso 1 1 calc R U . . .
H24B H -0.2098 0.1480 0.2921 0.056 Uiso 1 1 calc R U . . .
H24C H -0.1401 0.0921 0.1974 0.056 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
O1 Sn1 C17 101.84(10) . .
O1 Sn1 C21 102.46(10) . .
C17 Sn1 C21 144.96(12) . .
O1 Sn1 N1 75.27(8) . .
C17 Sn1 N1 101.26(11) . .
C21 Sn1 N1 109.07(10) . .
O1 Sn1 O2 153.05(8) . .
C17 Sn1 O2 84.72(10) . .
C21 Sn1 O2 84.94(9) . .
N1 Sn1 O2 77.81(8) . .
O1 Sn1 O1 69.07(9) . 2_656
C17 Sn1 O1 83.89(10) . 2_656
C21 Sn1 O1 81.67(9) . 2_656
N1 Sn1 O1 144.25(8) . 2_656
O2 Sn1 O1 137.88(7) . 2_656
C1 O1 Sn1 114.99(16) . .
C1 O1 Sn1 129.19(16) . 2_656
Sn1 O1 Sn1 110.93(8) . 2_656
C7 O2 Sn1 128.31(18) . .
C5 N1 C2 118.2(3) . .
C5 N1 Sn1 127.9(2) . .
C2 N1 Sn1 112.43(18) . .
N3 N2 C10 113.7(3) . .
N2 N3 C12 114.1(3) . .
C14 N4 C13 116.3(3) . .
O1 C1 C2 109.3(2) . .
O1 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
O1 C1 H1B 109.8 . .
C2 C1 H1B 109.8 . .
H1A C1 H1B 108.3 . .
N1 C2 C3 109.8(2) . .
N1 C2 C1 104.9(2) . .
C3 C2 C1 113.1(3) . .
N1 C2 H2 109.6 . .
C3 C2 H2 109.6 . .
C1 C2 H2 109.6 . .
C2 C3 C4 111.7(3) . .
C2 C3 H3A 109.3 . .
C4 C3 H3A 109.3 . .
C2 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 C6 127.7(3) . .
N1 C5 H5 116.2 . .
C6 C5 H5 116.2 . .
C11 C6 C7 119.8(3) . .
C11 C6 C5 116.9(3) . .
C7 C6 C5 123.3(3) . .
O2 C7 C6 122.9(3) . .
O2 C7 C8 119.4(3) . .
C6 C7 C8 117.7(3) . .
C9 C8 C7 121.1(3) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 120.9(3) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C11 C10 C9 119.3(3) . .
C11 C10 N2 116.8(3) . .
C9 C10 N2 123.9(3) . .
C10 C11 C6 121.0(3) . .
C10 C11 H11 119.5 . .
C6 C11 H11 119.5 . .
C13 C12 C16 118.7(3) . .
C13 C12 N3 115.0(3) . .
C16 C12 N3 126.2(3) . .
N4 C13 C12 124.3(3) . .
N4 C13 H13 117.8 . .
C12 C13 H13 117.8 . .
N4 C14 C15 123.9(3) . .
N4 C14 H14 118.1 . .
C15 C14 H14 118.1 . .
C16 C15 C14 118.9(3) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C15 C16 C12 117.8(3) . .
C15 C16 H16 121.1 . .
C12 C16 H16 121.1 . .
C18 C17 Sn1 113.8(2) . .
C18 C17 H17A 108.8 . .
Sn1 C17 H17A 108.8 . .
C18 C17 H17B 108.8 . .
Sn1 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
C19 C18 C17 113.0(3) . .
C19 C18 H18A 109.0 . .
C17 C18 H18A 109.0 . .
C19 C18 H18B 109.0 . .
C17 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C20 C19 C18 112.4(3) . .
C20 C19 H19A 109.1 . .
C18 C19 H19A 109.1 . .
C20 C19 H19B 109.1 . .
C18 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 Sn1 117.7(2) . .
C22 C21 H21A 107.9 . .
Sn1 C21 H21A 107.9 . .
C22 C21 H21B 107.9 . .
Sn1 C21 H21B 107.9 . .
H21A C21 H21B 107.2 . .
C23 C22 C21 113.4(3) . .
C23 C22 H22A 108.9 . .
C21 C22 H22A 108.9 . .
C23 C22 H22B 108.9 . .
C21 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C22 C23 C24 112.8(3) . .
C22 C23 H23A 109.0 . .
C24 C23 H23A 109.0 . .
C22 C23 H23B 109.0 . .
C24 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O1 2.104(2) .
Sn1 C17 2.133(3) .
Sn1 C21 2.141(3) .
Sn1 N1 2.257(2) .
Sn1 O2 2.259(2) .
Sn1 O1 2.412(2) 2_656
O1 C1 1.421(4) .
O1 Sn1 2.412(2) 2_656
O2 C7 1.290(3) .
N1 C5 1.282(4) .
N1 C2 1.480(4) .
N2 N3 1.261(3) .
N2 C10 1.415(4) .
N3 C12 1.424(4) .
N4 C14 1.331(4) .
N4 C13 1.336(4) .
C1 C2 1.522(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.517(4) .
C2 H2 1.0000 .
C3 C4 1.539(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.433(4) .
C5 H5 0.9500 .
C6 C11 1.409(4) .
C6 C7 1.423(4) .
C7 C8 1.424(4) .
C8 C9 1.371(4) .
C8 H8 0.9500 .
C9 C10 1.405(4) .
C9 H9 0.9500 .
C10 C11 1.382(4) .
C11 H11 0.9500 .
C12 C13 1.378(4) .
C12 C16 1.388(4) .
C13 H13 0.9500 .
C14 C15 1.388(4) .
C14 H14 0.9500 .
C15 C16 1.385(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.534(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.522(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.513(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.519(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.510(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.532(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
