Tris(μ~2~-2-methoxy-6-{[(2-sulfidoethyl)imino]methyl}phenolato)trinickel(II) dimethylformamide monosolvate: crystal structure, spectroscopic characterization and antibacterial activity
Rusanova, Julia A.; Kokozay, Vladimir N.; Pokas, Olena V.; Acta Crystallographica Section E 75 (2019) 615–618; doi:10.1107/S2056989019004730

data_2242902
_publ_section_title
;
 Tris(\m~2~-2-methoxy-6-{[(2-sulfidoethyl)imino]methyl}phenolato)trinickel(II)
 dimethylformamide monosolvate: crystal structure, spectroscopic
 characterization and antibacterial activity
;
_journal_coeditor_code           EX2019
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              615
_journal_page_last               618
_journal_paper_doi               10.1107/S2056989019004730
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ni3 (C10 H11 N1 O2 S1)3], C3 H7 N O'
_chemical_formula_moiety         'C30 H33 N3 Ni3 O6 S3, C3 H7 N O'
_chemical_formula_sum            'C33 H40 N4 Ni3 O7 S3'
_chemical_formula_weight         877.00
_chemical_name_systematic
;
Tris(\m~2~-2-methoxy-6-{[(2-sulfidoethyl)imino]methyl}phenolato)trinickel(II)
dimethylformamide monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.396(3)
_cell_length_b                   16.066(3)
_cell_length_c                   21.738(3)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    123.0(10)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.47
_cell_volume                     7123(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/4</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49899
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.866
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       plate
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0573P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                4257
_reflns_number_total             6349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2019sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        7123.5(19)
_cod_database_code               2242902
_cod_database_fobs_code          2242902
_shelx_estimated_absorpt_t_min   0.485
_shelx_estimated_absorpt_t_max   0.915
_shelx_hkl_checksum              6648
_shelx_res_checksum              48317