Crystal structure of S-n-octyl 3-(1-phenylethylidene)dithiocarbazate and of its bis-chelated nickel(II) complex
Khan, Sultana Shakila; Howlader, Md. Belayet Hossain; Sheikh, Md. Chanmiya; Miyatake, Ryuta; Zangrando, Ennio; Ansary, Md. Rezaul Haque; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 1137–1141; doi:10.1107/S2056989023009726

data_2022941
_publ_section_title
;
 Crystal structure of S-n-octyl 3-(1-phenylethylidene)dithiocarbazate and
 of its bis-chelated nickel(II) complex
;
_journal_coeditor_code           ZV2030
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1137
_journal_page_last               1141
_journal_paper_doi               10.1107/S2056989023009726
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C17 H26 N2 S2'
_chemical_formula_moiety         'C17 H26 N2 S2'
_chemical_formula_sum            'C17 H26 N2 S2'
_chemical_formula_weight         322.52
_chemical_name_systematic
;
<i>S</i>-<i>n</i>-Octyl 3-(1-phenylethylidene)dithiocarbazate
;
_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   mixed
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                98.420(7)
_cell_angle_beta                 94.302(7)
_cell_angle_gamma                91.150(6)
_cell_formula_units_Z            2
_cell_length_a                   4.9925(6)
_cell_length_b                   12.4283(16)
_cell_length_c                   15.0643(19)
_cell_measurement_reflns_used    6282
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.99
_cell_volume                     921.6(2)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2018)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2018)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2018)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX 2018.3 (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8449
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         2.302
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       plate
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0708
_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^)+(0.0649P)^2^+1.6447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                3093
_reflns_number_total             4181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2030sup1.cif
_cod_data_source_block           H<i>L</i>
_cod_depositor_comments
'Adding full bibliography for 2022941--2022942.cif.'
_cod_database_code               2022941
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              75569
_shelx_res_checksum              32588