Synthesis, structural characterization and antimicrobial activities of triorganotin(IV)azo-carboxylates derived from ortho/para-amino benzoic acids and β-naphthol
Debnath, Paresh; Das, Ankit; Singh, Keisham Surjit; Yama, Tage; Singh, S.Sureshkumar; Butcher, Ray J.; Sieroń, Lesław; Maniukiewicz, Waldemar; Inorganica Chimica Acta 498 (2019) 119172–; doi:10.1016/j.ica.2019.119172

data_1565919
_publ_section_title
;
 Synthesis, structural characterization and antimicrobial activities of
 triorganotin(IV)azo-carboxylates derived from ortho/para-amino benzoic
 acids and \b-naphthol
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119172
_journal_paper_doi               10.1016/j.ica.2019.119172
_journal_volume                  498
_journal_year                    2019
_chemical_formula_moiety         'C40 H40 N4 O6 Sn2'
_chemical_formula_sum            'C40 H40 N4 O6 Sn2'
_chemical_formula_weight         910.18
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.318(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9507(3)
_cell_length_b                   20.3589(5)
_cell_length_c                   7.0891(2)
_cell_measurement_reflns_used    14263
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.6240
_cell_measurement_theta_min      3.1620
_cell_volume                     1811.07(8)
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14184
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       Plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00174(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0171
_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/[\s^2^(Fo^2^)+(0.0154P)^2^+1.5525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0415
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                3056
_reflns_number_total             3207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ICA-2019-498-119172.cif
_cod_data_source_block           ksp2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565919
_exptl_absorpt_empirical_full_min 0.770
_exptl_absorpt_empirical_full_max 1.675
_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              82284
_shelx_hkl_checksum              81887