Crystal structure of bis[benzyl(methyl)carbamodithioato-κ 2 S,S′]-di-n-butyltin(IV), C26H38N2S4Sn
Abd Aziz, Nurul Amalina; Awang, Normah; Chan, Kok Meng; Kamaludin, Nurul Farahana; Mohamad Anuar, Nur Najmi; Jamaludin, Nur Atiyah Nadhrah; Tan, Yee Seng; Tiekink, Edward R. T.; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 15–18; doi:10.1515/ncrs-2022-0472

data_8107340
_publ_section_title
;
 Crystal structure of bis[benzyl(methyl)carbamodithioato-\k 2
 S,S&#x2032;]-di-n-butyltin(IV), C26H38N2S4Sn
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              15
_journal_page_last               18
_journal_paper_doi               10.1515/ncrs-2022-0472
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C26 H38 N2 S4 Sn'
_chemical_formula_sum            'C26 H38 N2 S4 Sn'
_chemical_formula_weight         625.51
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                82.2960(10)
_cell_angle_beta                 86.6110(10)
_cell_angle_gamma                66.9120(10)
_cell_formula_units_Z            2
_cell_length_a                   9.62720(10)
_cell_length_b                   12.1043(2)
_cell_length_c                   13.3584(2)
_cell_measurement_reflns_used    30873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.1190
_cell_measurement_theta_min      3.9850
_cell_volume                     1419.02(4)
_computing_cell_refinement       'CrysAlis^PRO^ [1]'
_computing_data_collection       'CrysAlis^PRO^ [1]'
_computing_data_reduction        'CrysAlis^PRO^ [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2018/3 [3]'
_computing_structure_refinement  'SHELXL-2018/3 [3]'
_computing_structure_solution    'SHELXT 2014/5 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37119
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.299
_diffrn_reflns_theta_min         3.339
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.033
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis^PRO^ [1]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.587
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0368P)^2^+0.7865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0612
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5841
_reflns_number_total             5854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0472_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8107340
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.175
_shelx_estimated_absorpt_t_max   0.408
_shelx_res_checksum              75812
_shelx_hkl_checksum              24505