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#$Date: 2021-07-13 12:27:09 +0300 (Tue, 13 Jul 2021) $
#$Revision: 267496 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/41/1564124.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_1564124
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         'C44 H60 N8 O4 Sn2'
_chemical_formula_sum            'C44 H60 N8 O4 Sn2'
_chemical_formula_weight         1002.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 108.3498(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9058(3)
_cell_length_b                   17.7727(4)
_cell_length_c                   11.8279(3)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.79
_cell_measurement_theta_min      2.28
_cell_volume                     2175.98(10)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2015)'
_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 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω 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  0.0409
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            95462
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.201
_diffrn_reflns_theta_min         2.146
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       rod
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.582
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         17914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0169P)²+0.5734P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14986
_reflns_number_total             17914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Compound2.cif
_cod_data_source_block           s19_a04_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564124
_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   0.639
_shelx_estimated_absorpt_t_max   0.889
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.48592(2) 0.54211(2) 0.14025(2) 0.01132(1) Uani 1 1 d . . . . .
O1 O 0.49563(7) 0.43873(4) 0.05613(6) 0.01447(10) Uani 1 1 d . . . . .
O2 O 0.47565(7) 0.61060(4) 0.29856(6) 0.01611(10) Uani 1 1 d . . . . .
N1 N 0.46217(8) 0.45279(4) 0.26859(7) 0.01388(11) Uani 1 1 d . . . . .
N2 N 0.16096(8) 0.56835(5) 0.58027(7) 0.01565(11) Uani 1 1 d . . . . .
N3 N 0.12829(8) 0.62581(5) 0.62715(7) 0.01745(12) Uani 1 1 d . . . . .
N4 N -0.05202(9) 0.66170(5) 0.83498(8) 0.02101(14) Uani 1 1 d . . . . .
C1 C 0.44912(8) 0.37464(5) 0.09960(7) 0.01389(11) Uani 1 1 d . . . . .
H1A H 0.4822 0.3285 0.0724 0.017 Uiso 1 1 calc R U . . .
H1B H 0.3535 0.3735 0.0691 0.017 Uiso 1 1 calc R U . . .
C2 C 0.49498(9) 0.37791(5) 0.23574(8) 0.01617(13) Uani 1 1 d . . . . .
H2A H 0.4513 0.3387 0.2686 0.019 Uiso 1 1 calc R U . . .
H2B H 0.5894 0.3696 0.2673 0.019 Uiso 1 1 calc R U . . .
C3 C 0.40618(9) 0.45875(5) 0.34950(8) 0.01406(12) Uani 1 1 d . . . . .
H3 H 0.3916 0.4133 0.3856 0.017 Uiso 1 1 calc R U . . .
C4 C 0.36350(8) 0.52729(5) 0.39074(7) 0.01353(11) Uani 1 1 d . . . . .
C5 C 0.28468(9) 0.52027(5) 0.46381(8) 0.01467(12) Uani 1 1 d . . . . .
H5 H 0.2626 0.4715 0.4839 0.018 Uiso 1 1 calc R U . . .
C6 C 0.23817(9) 0.58284(5) 0.50745(7) 0.01471(12) Uani 1 1 d . . . . .
C7 C 0.27356(9) 0.65547(5) 0.47927(8) 0.01661(13) Uani 1 1 d . . . . .
H7 H 0.2418 0.6987 0.5082 0.020 Uiso 1 1 calc R U . . .
C8 C 0.35333(9) 0.66399(5) 0.41063(8) 0.01691(13) Uani 1 1 d . . . . .
H8 H 0.3776 0.7132 0.3945 0.020 Uiso 1 1 calc R U . . .
C9 C 0.40081(8) 0.60030(5) 0.36271(7) 0.01365(12) Uani 1 1 d . . . . .
C10 C 0.05243(8) 0.60813(5) 0.70177(8) 0.01491(12) Uani 1 1 d . . . . .
C11 C 0.01115(9) 0.53626(5) 0.72003(9) 0.01749(14) Uani 1 1 d . . . . .
H11 H 0.0313 0.4938 0.6804 0.021 Uiso 1 1 calc R U . . .
C12 C -0.06026(10) 0.52869(5) 0.79781(10) 0.01905(15) Uani 1 1 d . . . . .
H12 H -0.0892 0.4805 0.8133 0.023 Uiso 1 1 calc R U . . .
C13 C -0.08903(9) 0.59235(6) 0.85292(9) 0.01859(14) Uani 1 1 d . . . . .
H13 H -0.1377 0.5862 0.9063 0.022 Uiso 1 1 calc R U . . .
C14 C 0.01791(10) 0.66864(5) 0.76058(9) 0.01918(15) Uani 1 1 d . . . . .
H14 H 0.0456 0.7175 0.7471 0.023 Uiso 1 1 calc R U . . .
C15 C 0.28587(9) 0.56665(5) 0.05381(9) 0.01720(13) Uani 1 1 d . . . . .
H15A H 0.2688 0.5608 -0.0330 0.021 Uiso 1 1 calc R U . . .
H15B H 0.2343 0.5279 0.0785 0.021 Uiso 1 1 calc R U . . .
C16 C 0.23482(10) 0.64349(6) 0.07497(9) 0.01971(15) Uani 1 1 d . . . . .
H16A H 0.1401 0.6447 0.0361 0.024 Uiso 1 1 calc R U . . .
H16B H 0.2517 0.6505 0.1616 0.024 Uiso 1 1 calc R U . . .
C17 C 0.29547(11) 0.70844(6) 0.02764(10) 0.02280(17) Uani 1 1 d . . . . .
H17A H 0.2841 0.6998 -0.0577 0.027 Uiso 1 1 calc R U . . .
H17B H 0.3893 0.7099 0.0708 0.027 Uiso 1 1 calc R U . . .
C18 C 0.23586(14) 0.78407(7) 0.04177(13) 0.0331(3) Uani 1 1 d . . . . .
H18A H 0.1452 0.7851 -0.0083 0.050 Uiso 1 1 calc R U . . .
H18B H 0.2832 0.8246 0.0174 0.050 Uiso 1 1 calc R U . . .
H18C H 0.2409 0.7912 0.1253 0.050 Uiso 1 1 calc R U . . .
C19 C 0.68494(8) 0.57275(5) 0.20018(8) 0.01456(12) Uani 1 1 d . . . . .
H19A H 0.7278 0.5453 0.2751 0.017 Uiso 1 1 calc R U . . .
H19B H 0.7250 0.5557 0.1402 0.017 Uiso 1 1 calc R U . . .
C20 C 0.71198(9) 0.65669(5) 0.22233(9) 0.01865(15) Uani 1 1 d . . . . .
H20A H 0.6708 0.6743 0.2811 0.022 Uiso 1 1 calc R U . . .
H20B H 0.6718 0.6843 0.1471 0.022 Uiso 1 1 calc R U . . .
C21 C 0.85629(11) 0.67572(7) 0.26831(12) 0.0267(2) Uani 1 1 d . . . . .
H21A H 0.8663 0.7289 0.2948 0.032 Uiso 1 1 calc R U . . .
H21B H 0.8980 0.6439 0.3387 0.032 Uiso 1 1 calc R U . . .
C22 C 0.92654(12) 0.66440(7) 0.17685(13) 0.0285(2) Uani 1 1 d . . . . .
H22A H 0.9139 0.6126 0.1471 0.043 Uiso 1 1 calc R U . . .
H22B H 1.0190 0.6739 0.2142 0.043 Uiso 1 1 calc R U . . .
H22C H 0.8920 0.6994 0.1104 0.043 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 C19 100.51(3) . .
O1 Sn1 C15 98.46(3) . .
C19 Sn1 C15 152.15(4) . .
O1 Sn1 O2 151.81(2) . .
C19 Sn1 O2 84.15(3) . .
C15 Sn1 O2 88.69(3) . .
O1 Sn1 N1 74.87(2) . .
C19 Sn1 N1 105.98(3) . .
C15 Sn1 N1 98.53(3) . .
O2 Sn1 N1 77.11(2) . .
O1 Sn1 O1 68.75(3) . 3_665
C19 Sn1 O1 84.23(3) . 3_665
C15 Sn1 O1 83.86(3) . 3_665
O2 Sn1 O1 139.38(2) . 3_665
N1 Sn1 O1 143.47(2) . 3_665
C1 O1 Sn1 117.08(5) . .
C1 O1 Sn1 127.82(5) . 3_665
Sn1 O1 Sn1 111.25(3) . 3_665
C9 O2 Sn1 127.93(6) . .
C3 N1 C2 118.94(7) . .
C3 N1 Sn1 128.26(6) . .
C2 N1 Sn1 111.74(5) . .
N3 N2 C6 115.24(8) . .
N2 N3 C10 113.13(8) . .
C13 N4 C14 116.93(8) . .
O1 C1 C2 108.52(7) . .
O1 C1 H1A 110.0 . .
C2 C1 H1A 110.0 . .
O1 C1 H1B 110.0 . .
C2 C1 H1B 110.0 . .
H1A C1 H1B 108.4 . .
N1 C2 C1 106.75(7) . .
N1 C2 H2A 110.4 . .
C1 C2 H2A 110.4 . .
N1 C2 H2B 110.4 . .
C1 C2 H2B 110.4 . .
H2A C2 H2B 108.6 . .
N1 C3 C4 126.72(8) . .
N1 C3 H3 116.6 . .
C4 C3 H3 116.6 . .
C5 C4 C9 119.85(8) . .
C5 C4 C3 117.29(8) . .
C9 C4 C3 122.84(7) . .
C6 C5 C4 121.62(8) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C5 C6 N2 116.16(8) . .
C5 C6 C7 118.96(8) . .
N2 C6 C7 124.85(8) . .
C8 C7 C6 120.66(8) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 121.46(8) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
O2 C9 C4 122.95(8) . .
O2 C9 C8 119.64(8) . .
C4 C9 C8 117.40(7) . .
C11 C10 C14 118.57(8) . .
C11 C10 N3 125.32(8) . .
C14 C10 N3 116.11(8) . .
C12 C11 C10 117.91(8) . .
C12 C11 H11 121.0 . .
C10 C11 H11 121.0 . .
C11 C12 C13 119.29(9) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
N4 C13 C12 123.56(8) . .
N4 C13 H13 118.2 . .
C12 C13 H13 118.2 . .
N4 C14 C10 123.74(9) . .
N4 C14 H14 118.1 . .
C10 C14 H14 118.1 . .
C16 C15 Sn1 118.27(7) . .
C16 C15 H15A 107.7 . .
Sn1 C15 H15A 107.7 . .
C16 C15 H15B 107.7 . .
Sn1 C15 H15B 107.7 . .
H15A C15 H15B 107.1 . .
C17 C16 C15 113.29(8) . .
C17 C16 H16A 108.9 . .
C15 C16 H16A 108.9 . .
C17 C16 H16B 108.9 . .
C15 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
C16 C17 C18 112.24(10) . .
C16 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
C16 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 Sn1 115.34(6) . .
C20 C19 H19A 108.4 . .
Sn1 C19 H19A 108.4 . .
C20 C19 H19B 108.4 . .
Sn1 C19 H19B 108.4 . .
H19A C19 H19B 107.5 . .
C19 C20 C21 113.44(8) . .
C19 C20 H20A 108.9 . .
C21 C20 H20A 108.9 . .
C19 C20 H20B 108.9 . .
C21 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
C22 C21 C20 114.13(10) . .
C22 C21 H21A 108.7 . .
C20 C21 H21A 108.7 . .
C22 C21 H21B 108.7 . .
C20 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 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 2.1080(6) .
Sn1 C19 2.1311(9) .
Sn1 C15 2.1427(9) .
Sn1 O2 2.2655(6) .
Sn1 N1 2.2669(7) .
Sn1 O1 2.4179(6) 3_665
O1 C1 1.4083(10) .
O1 Sn1 2.4179(6) 3_665
O2 C9 1.2904(10) .
N1 C3 1.2914(11) .
N1 C2 1.4621(11) .
N2 N3 1.2656(11) .
N2 C6 1.4049(11) .
N3 C10 1.4219(11) .
N4 C13 1.3345(13) .
N4 C14 1.3394(12) .
C1 C2 1.5295(12) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.4427(12) .
C3 H3 0.9500 .
C4 C5 1.4033(11) .
C4 C9 1.4298(12) .
C5 C6 1.3876(12) .
C5 H5 0.9500 .
C6 C7 1.4168(12) .
C7 C8 1.3724(12) .
C7 H7 0.9500 .
C8 C9 1.4337(12) .
C8 H8 0.9500 .
C10 C11 1.3936(13) .
C10 C14 1.3953(13) .
C11 C12 1.3865(13) .
C11 H11 0.9500 .
C12 C13 1.3900(14) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.5249(14) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.5221(16) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.5250(15) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.5273(12) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.5324(15) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.5230(17) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
