Crystal structure and Hirshfeld surface analysis of bis{(Z)-N′-[(E)-(furan-2-yl)methylidene]carbamohydrazonothioato}nickel(II) methanol disolvate
Azizova, Asmet N.; Mammadova, Gunay Z.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Bhattarai, Ajaya; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 669–673; doi:10.1107/S2056989023005182

data_2022803
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 bis{(Z)-N&#x2032;-[(E)-(furan-2-yl)methylidene]carbamohydrazonothioato}nickel(II)
 methanol disolvate
;
_journal_coeditor_code           JY2031
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              669
_journal_page_last               673
_journal_paper_doi               10.1107/S2056989023005182
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Ni (C6 H6 N3 O1 S1)2], 2C H4 O'
_chemical_formula_moiety         'C12 H12 N6 Ni O2 S2, 2(C H4 O)'
_chemical_formula_sum            'C14 H20 N6 Ni O4 S2'
_chemical_formula_weight         459.19
_chemical_name_common
'Bis({<i>N</i>'-[(<i>Z</i>)-(furan-2-ylmethylidene)amino]carbamimidoyl}sulfanido)nickel(II) methanol disolvate'
_chemical_name_systematic
'Bis{(<i>Z</i>)-<i>N</i>'-[(<i>E</i>)-(furan-2-yl)methylidene]carbamohydrazonothioato}nickel(II) methanol disolvate'
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                67.965(5)
_cell_angle_beta                 79.666(6)
_cell_angle_gamma                70.349(6)
_cell_formula_units_Z            1
_cell_length_a                   6.5394(11)
_cell_length_b                   8.9611(15)
_cell_length_c                   10.2020(15)
_cell_measurement_reflns_used    2724
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.73
_cell_volume                     520.92(15)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX4 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b
;
_computing_structure_solution
;
<i>SHELXT2016/6</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8497
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         3.314
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       prism
_exptl_crystal_F_000             238
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                1633
_reflns_number_total             2134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2031sup1.cif
_cod_data_source_block           I
_cod_database_code               2022803
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.873
_shelx_hkl_checksum              61465
_shelx_res_checksum              2999
_cod_database_fobs_code 2022803