Bis{<i>N</i>-ethyl-2-[3-(hydroxyimino-κ<i>N</i>)butan-2-ylidene]hydrazinecarbothioamide-κ^2^<i>N</i>^2^,<i>S</i>}nickel(II) dichloride
Abduelftah, Halema Shaban; Ali, Amna Qasem; Eltayeb, Naser Eltaher; Teoh, Siang Guan; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) m183–m184; doi:10.1107/S1600536811055383

data_2233518
_publ_section_title
;
 Bis{<i>N</i>-ethyl-2-[3-(hydroxyimino-\k<i>N</i>)butan-2-ylidene]hydrazinecarbothioamide-\k^2^<i>N</i>^2^,<i>S</i>}nickel(II)
 dichloride
;
_journal_coeditor_code           IS5020
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m183
_journal_page_last               m184
_journal_paper_doi               10.1107/S1600536811055383
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C7 H14 N4 O S)2] Cl2'
_chemical_formula_moiety         'C14 H28 N8 Ni O2 S2 2+, 2(Cl -)'
_chemical_formula_sum            'C14 H28 Cl2 N8 Ni O2 S2'
_chemical_formula_weight         534.17
_chemical_name_systematic
;
Bis{<i>N</i>-ethyl-2-[3-(hydroxyimino-\k<i>N</i>)butan-2-
ylidene]hydrazinecarbothioamide-\k^2^<i>N</i>^2^,<i>S</i>}nickel(II) dichloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4990(11)
_cell_length_b                   14.2097(9)
_cell_length_c                   9.2422(6)
_cell_measurement_reflns_used    7955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.47
_cell_measurement_theta_min      2.65
_cell_volume                     2402.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30693
_diffrn_reflns_theta_full        31.81
_diffrn_reflns_theta_max         31.81
_diffrn_reflns_theta_min         2.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.8694
_exptl_absorpt_correction_T_min  0.6254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         8190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0413P)^2^+0.4822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                6071
_reflns_number_total             8190
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233518
_cod_database_fobs_code          2233518