Synthesis and structural characterization of diorganotin(IV) complexes with heteroditopic pyridyl-ONO′-ligands
Basu Baul, Tushar S.; Addepalli, Maheswara Rao; Lyčka, Antonin; van Terwingen, Steven; Fátima C. Guedes da Silva, M.; Inorganica Chimica Acta 512 (2020) 119892–; doi:10.1016/j.ica.2020.119892

data_1564130
_publ_section_title
;
 Synthesis and structural characterization of diorganotin(IV) complexes
 with heteroditopic pyridyl-ONO&#x2032;-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       '\w 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/[\s^2^(Fo^2^)+(0.0419P)^2^]
 where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            Compound8.cif
_cod_data_source_block           s19_a05_a
_cod_database_code               1564130
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.862
_shelxl_version_number           2013-2