Bis[S-octyl 3-(2-methylpropylidene)dithiocarbazato-κ2 N 3,S]nickel(II)
Khan, Sultana Shakila; Howlader, Md. Belayet Hossain; Sheikh, Md. Chanmiya; Miyatake, Ryuta; Zangrando, Ennio; IUCrData 9 (2024) x240186–; doi:10.1107/S241431462400186X

data_1571169
_publ_section_title
;
 Bis[S-octyl 3-(2-methylpropylidene)dithiocarbazato-\k2 N 3,S]nickel(II)
;
_journal_coeditor_code           WM4208
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x240186
_journal_paper_doi               10.1107/S241431462400186X
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Ni (C13 H25 N2 S2)2]'
_chemical_formula_moiety         'C26 H50 N4 Ni S4'
_chemical_formula_sum            'C26 H50 N4 Ni S4'
_chemical_formula_weight         605.65
_chemical_name_systematic
'Bis[<i>S</i>-octyl 3-(2-methylpropylidene)dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</i>]nickel(II)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 106.532(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5962(4)
_cell_length_b                   18.4606(5)
_cell_length_c                   7.8973(2)
_cell_measurement_reflns_used    11425
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.83
_cell_volume                     1620.71(10)
_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 (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15550
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         2.206
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       platelet
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0305P)^2^+0.4396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                2920
_reflns_number_total             3702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4208.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571169
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              90003
_shelx_res_checksum              63306