Ni^II^ molecular complex with a tetradentate aminoguanidine-derived Schiff base ligand: structural, spectroscopic and electrochemical studies and photoelectric response
Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Kokozay, Vladimir N.; Studzinsky, Sergey L.; Skelton, Brian W.; Vasyliev, Georgii S.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022000317

data_2244014
_publ_section_title
;
 Ni^II^ molecular complex with a tetradentate aminoguanidine-derived
 Schiff base ligand: structural, spectroscopic and electrochemical studies
 and photoelectric response
;
_journal_coeditor_code           DJ2041
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022000317
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Ni (C15 H11 Br N4 O2)], C3 H7 N O, H2 O'
_chemical_formula_moiety         'C15 H11 Br N4 Ni O2, C3 H7 N O, H2 O'
_chemical_formula_sum            'C18 H20 Br N5 Ni O4'
_chemical_formula_weight         509.01
_chemical_name_systematic
;{4-Bromo-2-[({<i>N</i>'-[(2-oxidobenzylidene)amino]carbamimidoyl}imino)methyl]phenolato}nickel(II)
<i>N</i>,<i>N</i>-dimethylformamide monosolvate monohydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.338(4)
_cell_angle_beta                 104.493(4)
_cell_angle_gamma                112.592(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3057(4)
_cell_length_b                   9.2300(4)
_cell_length_c                   14.3970(7)
_cell_measurement_reflns_used    11025
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.2605
_cell_measurement_theta_min      3.3928
_cell_volume                     964.23(9)
_computing_cell_refinement
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_data_collection
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_data_reduction
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28563
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.5
_diffrn_reflns_theta_min         3.4
_exptl_absorpt_coefficient_mu    3.115
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis Pro; Rigaku OD, 2016)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         9442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.1785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.078
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                7711
_reflns_number_total             9442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2041sup1.cif
_cod_data_source_block           I
_cod_database_code               2244014
_shelx_hkl_checksum              98353
_shelx_res_checksum              82569
_cod_database_fobs_code 2244014