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_1564125
_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 H22 N4 O2 Sn'
_chemical_formula_sum            'C26 H22 N4 O2 Sn'
_chemical_formula_weight         541.16
_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
_cell_angle_alpha                69.493(4)
_cell_angle_beta                 85.518(3)
_cell_angle_gamma                84.733(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7287(4)
_cell_length_b                   10.4757(5)
_cell_length_c                   12.0768(4)
_cell_measurement_reflns_used    3069
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.8730
_cell_measurement_theta_min      4.0750
_cell_volume                     1146.55(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8058
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.962
_diffrn_reflns_theta_min         3.190
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.7203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4496
_reflns_number_total             5155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compound3.cif
_cod_data_source_block           Compound3
_cod_database_code               1564125
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.884
_shelx_res_checksum              75793
_shelx_hkl_checksum              86798