Bis{μ-<i>N</i>-[(<i>E</i>)-4-benzyloxy-2-oxidobenzylidene]-4-nitrobenzenecarbohydrazidato}bis[diaquanickel(II)] dimethylformamide tetrasolvate
Joseph, Bibitha; Sithambaresan, M.; Kurup, M. R. Prathapachandra; Ng, Seik Weng; Acta Crystallographica Section E 70 (2014) m211–m212; doi:10.1107/S1600536814010150

data_2239572
_publ_section_title
;
 Bis{\m-<i>N</i>-[(<i>E</i>)-4-benzyloxy-2-oxidobenzylidene]-4-nitrobenzenecarbohydrazidato}bis[diaquanickel(II)]
 dimethylformamide tetrasolvate
;
_journal_coeditor_code           FJ2672
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m211
_journal_page_last               m212
_journal_paper_doi               10.1107/S1600536814010150
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni2 (C21 H15 N3 O5)2 (H2 O)4], 4C3 H7 N O'
_chemical_formula_moiety         'C42 H38 N6 Ni2 O14, 4(C3 H7 N O)'
_chemical_formula_sum            'C54 H66 N10 Ni2 O18'
_chemical_formula_weight         1260.55
_chemical_name_systematic
;Bis{\m-<i>N</i>-[(<i>E</i>)-4-benzyloxy-2-oxidobenzylidene]-4-nitrobenzenecarbohydrazidato}bis[diaquanickel(II)] dimethylformamide
tetrasolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.662(2)
_cell_angle_beta                 75.6130(10)
_cell_angle_gamma                79.4420(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4939(3)
_cell_length_b                   12.5451(6)
_cell_length_c                   14.6717(6)
_cell_measurement_reflns_used    3205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.105
_cell_measurement_theta_min      2.882
_cell_volume                     1480.56(11)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2010)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11081
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.7630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.2776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                4713
_reflns_number_total             6571
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2672sup1.cf
_cod_data_source_block           I
_cod_database_code               2239572
_cod_database_fobs_code          2239572