#------------------------------------------------------------------------------
#$Date: 2021-07-13 12:35:22 +0300 (Tue, 13 Jul 2021) $
#$Revision: 267502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/41/1564130.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_1564130
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         'C26 H30 N4 O2 Sn'
_chemical_formula_sum            'C26 H30 N4 O2 Sn'
_chemical_formula_weight         549.23
_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     dual
_cell_angle_alpha                65.6394(9)
_cell_angle_beta                 76.6248(8)
_cell_angle_gamma                79.6912(9)
_cell_formula_units_Z            2
_cell_length_a                   9.2625(2)
_cell_length_b                   11.1335(3)
_cell_length_c                   13.2333(3)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.80
_cell_measurement_theta_min      2.59
_cell_volume                     1204.07(5)
_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 0.982
_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  0.0389
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            88274
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.213
_diffrn_reflns_theta_min         2.017
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.116
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         19752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0419P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0712
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17140
_reflns_number_total             19752
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Compound8.cif
_cod_data_source_block           s19_a05_a
_cod_database_code               1564130
_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   0.819
_shelx_estimated_absorpt_t_max   0.862
_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 0.87717(2) 0.56622(2) 0.13401(2) 0.01419(1) Uani 1 1 d . . . . .
O1 O 0.91648(7) 0.39373(6) 0.09653(5) 0.01718(9) Uani 1 1 d . . . . .
O2 O 0.79342(7) 0.67509(7) 0.23919(7) 0.02152(12) Uani 1 1 d . . . . .
N1 N 0.72025(7) 0.42802(7) 0.26625(6) 0.01410(9) Uani 1 1 d . . . . .
N2 N 0.21561(8) 0.76829(7) 0.44228(6) 0.01586(10) Uani 1 1 d . . . . .
N3 N 0.12217(8) 0.68476(8) 0.47316(7) 0.01742(11) Uani 1 1 d . . . . .
N4 N -0.27792(9) 0.69011(9) 0.58453(7) 0.02170(13) Uani 1 1 d . . . . .
C1 C 0.86316(8) 0.28559(7) 0.17925(7) 0.01455(10) Uani 1 1 d . . . . .
C2 C 0.91343(9) 0.15822(8) 0.18077(7) 0.01709(12) Uani 1 1 d . . . . .
H2 H 0.9895 0.1476 0.1223 0.021 Uiso 1 1 calc R U . . .
C3 C 0.85272(10) 0.04768(8) 0.26722(8) 0.01822(12) Uani 1 1 d . . . . .
H3 H 0.8881 -0.0379 0.2674 0.022 Uiso 1 1 calc R U . . .
C4 C 0.74049(10) 0.06078(8) 0.35372(7) 0.01766(12) Uani 1 1 d . . . . .
H4 H 0.6977 -0.0153 0.4113 0.021 Uiso 1 1 calc R U . . .
C5 C 0.69142(9) 0.18576(8) 0.35539(7) 0.01555(11) Uani 1 1 d . . . . .
H5 H 0.6163 0.1951 0.4149 0.019 Uiso 1 1 calc R U . . .
C6 C 0.75295(8) 0.29744(7) 0.26931(6) 0.01386(10) Uani 1 1 d . . . . .
C7 C 0.59858(8) 0.46126(8) 0.32523(7) 0.01498(11) Uani 1 1 d . . . . .
H7 H 0.5320 0.3950 0.3683 0.018 Uiso 1 1 calc R U . . .
C8 C 0.55625(8) 0.58938(8) 0.33089(7) 0.01435(10) Uani 1 1 d . . . . .
C9 C 0.41012(8) 0.61192(8) 0.38411(6) 0.01454(10) Uani 1 1 d . . . . .
H9 H 0.3451 0.5436 0.4144 0.017 Uiso 1 1 calc R U . . .
C10 C 0.35971(9) 0.73324(8) 0.39284(7) 0.01503(11) Uani 1 1 d . . . . .
C11 C 0.45790(9) 0.83272(8) 0.34986(8) 0.01815(12) Uani 1 1 d . . . . .
H11 H 0.4243 0.9151 0.3569 0.022 Uiso 1 1 calc R U . . .
C12 C 0.60151(10) 0.81301(9) 0.29784(8) 0.01951(13) Uani 1 1 d . . . . .
H12 H 0.6653 0.8821 0.2691 0.023 Uiso 1 1 calc R U . . .
C13 C 0.65576(9) 0.69120(8) 0.28655(7) 0.01637(11) Uani 1 1 d . . . . .
C14 C -0.01799(9) 0.72526(8) 0.52704(7) 0.01563(11) Uani 1 1 d . . . . .
C15 C -0.14047(10) 0.66370(10) 0.53360(8) 0.02074(14) Uani 1 1 d . . . . .
H15 H -0.1257 0.6003 0.5005 0.025 Uiso 1 1 calc R U . . .
C16 C -0.29477(10) 0.77718(10) 0.63298(8) 0.01995(13) Uani 1 1 d . . . . .
H16 H -0.3913 0.7951 0.6709 0.024 Uiso 1 1 calc R U . . .
C17 C -0.17913(9) 0.84317(9) 0.63110(8) 0.01879(12) Uani 1 1 d . . . . .
H17 H -0.1969 0.9043 0.6668 0.023 Uiso 1 1 calc R U . . .
C18 C -0.03767(9) 0.81787(8) 0.57614(7) 0.01633(11) Uani 1 1 d . . . . .
H18 H 0.0434 0.8622 0.5720 0.020 Uiso 1 1 calc R U . . .
C19 C 0.74685(9) 0.68416(8) 0.00750(7) 0.01788(12) Uani 1 1 d . . . . .
H19A H 0.7403 0.7780 -0.0023 0.021 Uiso 1 1 calc R U . . .
H19B H 0.7972 0.6778 -0.0650 0.021 Uiso 1 1 calc R U . . .
C20 C 0.58936(10) 0.64132(10) 0.03672(8) 0.02093(14) Uani 1 1 d . . . . .
H20A H 0.5300 0.6708 0.0963 0.025 Uiso 1 1 calc R U . . .
H20B H 0.5952 0.5434 0.0673 0.025 Uiso 1 1 calc R U . . .
C21 C 0.50932(11) 0.69754(11) -0.06470(9) 0.02368(15) Uani 1 1 d . . . . .
H21A H 0.5651 0.6627 -0.1219 0.028 Uiso 1 1 calc R U . . .
H21B H 0.4088 0.6658 -0.0402 0.028 Uiso 1 1 calc R U . . .
C22 C 0.49350(13) 0.84797(11) -0.11891(9) 0.02680(17) Uani 1 1 d . . . . .
H22A H 0.4430 0.8836 -0.0620 0.040 Uiso 1 1 calc R U . . .
H22B H 0.4348 0.8773 -0.1791 0.040 Uiso 1 1 calc R U . . .
H22C H 0.5925 0.8800 -0.1506 0.040 Uiso 1 1 calc R U . . .
C23 C 1.09658(9) 0.54230(9) 0.16822(7) 0.01814(12) Uani 1 1 d . . . . .
H23A H 1.1097 0.4551 0.2305 0.022 Uiso 1 1 calc R U . . .
H23B H 1.1681 0.5391 0.1008 0.022 Uiso 1 1 calc R U . . .
C24 C 1.14008(10) 0.64678(10) 0.19968(8) 0.02057(14) Uani 1 1 d . . . . .
H24A H 1.0732 0.6474 0.2696 0.025 Uiso 1 1 calc R U . . .
H24B H 1.2430 0.6215 0.2156 0.025 Uiso 1 1 calc R U . . .
C25 C 1.13218(11) 0.78593(10) 0.10857(8) 0.02178(14) Uani 1 1 d . . . . .
H25A H 1.0266 0.8176 0.1018 0.026 Uiso 1 1 calc R U . . .
H25B H 1.1853 0.7828 0.0355 0.026 Uiso 1 1 calc R U . . .
C26 C 1.20059(13) 0.88423(12) 0.13317(11) 0.02900(19) Uani 1 1 d . . . . .
H26A H 1.1476 0.8887 0.2049 0.043 Uiso 1 1 calc R U . . .
H26B H 1.1920 0.9721 0.0726 0.043 Uiso 1 1 calc R U . . .
H26C H 1.3060 0.8548 0.1378 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 97.30(3) . .
O1 Sn1 C23 92.38(3) . .
C19 Sn1 C23 140.66(3) . .
O1 Sn1 O2 154.51(3) . .
C19 Sn1 O2 95.27(3) . .
C23 Sn1 O2 91.83(3) . .
O1 Sn1 N1 75.30(2) . .
C19 Sn1 N1 103.68(3) . .
C23 Sn1 N1 115.66(3) . .
O2 Sn1 N1 80.23(3) . .
C1 O1 Sn1 115.33(5) . .
C13 O2 Sn1 126.96(5) . .
C7 N1 C6 121.05(7) . .
C7 N1 Sn1 125.96(5) . .
C6 N1 Sn1 112.32(5) . .
N3 N2 C10 116.02(7) . .
N2 N3 C14 112.23(7) . .
C16 N4 C15 117.28(8) . .
O1 C1 C2 122.01(7) . .
O1 C1 C6 119.70(7) . .
C2 C1 C6 118.29(7) . .
C3 C2 C1 120.43(8) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 120.84(7) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 119.73(8) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 119.80(7) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C1 120.87(7) . .
C5 C6 N1 124.90(7) . .
C1 C6 N1 114.13(7) . .
N1 C7 C8 125.74(7) . .
N1 C7 H7 117.1 . .
C8 C7 H7 117.1 . .
C9 C8 C13 120.01(7) . .
C9 C8 C7 116.86(7) . .
C13 C8 C7 123.13(7) . .
C10 C9 C8 120.66(7) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C11 119.21(7) . .
C9 C10 N2 125.88(7) . .
C11 C10 N2 114.91(7) . .
C12 C11 C10 121.27(7) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 120.91(7) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
O2 C13 C12 119.16(7) . .
O2 C13 C8 122.89(7) . .
C12 C13 C8 117.93(7) . .
C15 C14 C18 119.23(7) . .
C15 C14 N3 116.78(7) . .
C18 C14 N3 123.95(7) . .
N4 C15 C14 122.90(8) . .
N4 C15 H15 118.6 . .
C14 C15 H15 118.6 . .
N4 C16 C17 123.88(8) . .
N4 C16 H16 118.1 . .
C17 C16 H16 118.1 . .
C18 C17 C16 118.70(8) . .
C18 C17 H17 120.6 . .
C16 C17 H17 120.6 . .
C17 C18 C14 117.99(7) . .
C17 C18 H18 121.0 . .
C14 C18 H18 121.0 . .
C20 C19 Sn1 112.42(6) . .
C20 C19 H19A 109.1 . .
Sn1 C19 H19A 109.1 . .
C20 C19 H19B 109.1 . .
Sn1 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C19 C20 C21 112.98(8) . .
C19 C20 H20A 109.0 . .
C21 C20 H20A 109.0 . .
C19 C20 H20B 109.0 . .
C21 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C22 C21 C20 113.74(9) . .
C22 C21 H21A 108.8 . .
C20 C21 H21A 108.8 . .
C22 C21 H21B 108.8 . .
C20 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
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 . .
C24 C23 Sn1 117.66(6) . .
C24 C23 H23A 107.9 . .
Sn1 C23 H23A 107.9 . .
C24 C23 H23B 107.9 . .
Sn1 C23 H23B 107.9 . .
H23A C23 H23B 107.2 . .
C25 C24 C23 113.71(8) . .
C25 C24 H24A 108.8 . .
C23 C24 H24A 108.8 . .
C25 C24 H24B 108.8 . .
C23 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C24 C25 C26 112.71(9) . .
C24 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
C24 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.8 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 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 2.1257(6) .
Sn1 C19 2.1303(9) .
Sn1 C23 2.1304(8) .
Sn1 O2 2.1363(7) .
Sn1 N1 2.2237(7) .
O1 C1 1.3294(10) .
O2 C13 1.3007(10) .
N1 C7 1.3031(10) .
N1 C6 1.4165(10) .
N2 N3 1.2616(10) .
N2 C10 1.4078(10) .
N3 C14 1.4228(10) .
N4 C16 1.3370(13) .
N4 C15 1.3394(12) .
C1 C2 1.4045(11) .
C1 C6 1.4137(11) .
C2 C3 1.3885(12) .
C2 H2 0.9500 .
C3 C4 1.3947(13) .
C3 H3 0.9500 .
C4 C5 1.3920(12) .
C4 H4 0.9500 .
C5 C6 1.3976(11) .
C5 H5 0.9500 .
C7 C8 1.4382(11) .
C7 H7 0.9500 .
C8 C9 1.4050(11) .
C8 C13 1.4332(11) .
C9 C10 1.3906(11) .
C9 H9 0.9500 .
C10 C11 1.4067(11) .
C11 C12 1.3739(12) .
C11 H11 0.9500 .
C12 C13 1.4151(12) .
C12 H12 0.9500 .
C14 C15 1.3957(11) .
C14 C18 1.3961(11) .
C15 H15 0.9500 .
C16 C17 1.3935(13) .
C16 H16 0.9500 .
C17 C18 1.3861(12) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.5300(12) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.5311(14) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.5201(16) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.5276(13) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.5226(14) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.5306(14) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
