Di-<i>n</i>-butyl[<i>N</i>'-(3-methoxy-2-oxidobenzylidene)-<i>N</i>-phenylcarbamohydrazonothioato]tin(IV): crystal structure, Hirshfeld surface analysis and computational study
Yusof, Enis Nadia Md; Kwong, Huey Chong; Karunakaran, Thiruventhan; Ravoof, Thahira B. S. A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 77 (2021) 286–293; doi:10.1107/S2056989021001870

data_2243758
_publ_section_title
;
 Di-<i>n</i>-butyl[<i>N</i>'-(3-methoxy-2-oxidobenzylidene)-<i>N</i>-phenylcarbamohydrazonothioato]tin(IV):
 crystal structure, Hirshfeld surface analysis and computational study
;
_journal_coeditor_code           HB7969
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              286
_journal_page_last               293
_journal_paper_doi               10.1107/S2056989021001870
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Sn (C4 H9)2 (C15 H13 N3 O2 S)]'
_chemical_formula_moiety         'C23 H31 N3 O2 S Sn'
_chemical_formula_sum            'C23 H31 N3 O2 S Sn'
_chemical_formula_weight         532.26
_chemical_name_systematic
Di-<i>n</i>-butyl[<i>N</i>'-(3-methoxy-2-oxidobenzylidene)-<i>N</i>-phenylcarbamohydrazonothioato]tin(IV)
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 111.180(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2720(3)
_cell_length_b                   16.1954(3)
_cell_length_c                   14.2778(3)
_cell_measurement_reflns_used    9470
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9020
_cell_measurement_theta_min      3.7940
_cell_volume                     2430.41(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.335
_diffrn_reflns_theta_min         3.818
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.625
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5967
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+1.1545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                4699
_reflns_number_total             5967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7969sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2430.41(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243758
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.934
_shelx_hkl_checksum              19131
_shelx_res_checksum              38147
_cod_database_fobs_code 2243758