Bis{2-[3-(hydroxyimino-κ<i>N</i>)butan-2-ylidene]-<i>N</i>-methylhydrazinecarbothioamide-κ^2^<i>N</i>^2^,<i>S</i>}nickel(II) dichloride
Abduelftah, Halema Shaban; Qasem Ali, Amna; Eltayeb, Naser Eltaher; Teoh, Siang Guan; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) m108–m109; doi:10.1107/S1600536811055395

data_2233520
_publ_section_title
;
 Bis{2-[3-(hydroxyimino-\k<i>N</i>)butan-2-ylidene]-<i>N</i>-methylhydrazinecarbothioamide-\k^2^<i>N</i>^2^,<i>S</i>}nickel(II)
 dichloride
;
_journal_coeditor_code           IS5023
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m108
_journal_page_last               m109
_journal_paper_doi               10.1107/S1600536811055395
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C6 H12 N4 O S)2] Cl2'
_chemical_formula_moiety         'C12 H24 N8 Ni O2 S2 2+, 2(Cl -)'
_chemical_formula_sum            'C12 H24 Cl2 N8 Ni O2 S2'
_chemical_formula_weight         506.12
_chemical_name_systematic
;
Bis{2-[3-(hydroxyimino-\k<i>N</i>)butan-2-ylidene]-<i>N</i>-
methylhydrazinecarbothioamide-\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                 95.7800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.94840(10)
_cell_length_b                   13.8043(2)
_cell_length_c                   35.4643(5)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.31
_cell_volume                     4358.51(10)
_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      100.0(10)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            53587
_diffrn_reflns_theta_full        30.94
_diffrn_reflns_theta_max         30.94
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.9245
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.770
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         13546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0320P)^2^+1.9473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                9309
_reflns_number_total             13546
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5023.cif
_cod_data_source_block           I
_cod_original_cell_volume        4358.50(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233520
_cod_database_fobs_code          2233520