Bis[2-(2-oxoindolin-3-ylidene)-<i>N</i>-phenylhydrazinecarbothioamidato-κ^3^<i>O</i>,<i>N</i>^2^,<i>S</i>]nickel(II) dimethylformamide monosolvate
Ali, Amna Qasem; Eltayeb, Naser Eltaher; Teoh, Siang Guan; Salhin, Abdussalam; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) m538–m539; doi:10.1107/S1600536812012834

data_2234867
_publ_section_title
;
 Bis[2-(2-oxoindolin-3-ylidene)-<i>N</i>-phenylhydrazinecarbothioamidato-\k^3^<i>O</i>,<i>N</i>^2^,<i>S</i>]nickel(II)
 dimethylformamide monosolvate
;
_journal_coeditor_code           ZJ2062
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m538
_journal_page_last               m539
_journal_paper_doi               10.1107/S1600536812012834
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C15 H11 N4 O S)2], C3 H7 N O'
_chemical_formula_moiety         'C30 H22 N8 Ni O2 S2, C3 H7 N O'
_chemical_formula_sum            'C33 H29 N9 Ni O3 S2'
_chemical_formula_weight         722.48
_chemical_name_systematic
;
Bis[2-(2-oxoindolin-3-ylidene)-<i>N</i>-phenylhydrazinecarbothioamidato-
\k^3^<i>O</i>,<i>N</i>^2^,<i>S</i>]nickel(II) dimethylformamide monosolvate
;
_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                104.8540(10)
_cell_angle_beta                 112.9430(10)
_cell_angle_gamma                102.7980(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2491(2)
_cell_length_b                   12.3170(3)
_cell_length_c                   13.1142(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.67
_cell_volume                     1642.31(6)
_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(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34412
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.9061
_exptl_absorpt_correction_T_min  0.7229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9435
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.8476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                7397
_reflns_number_total             9435
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2062.cif
_cod_data_source_block           I
_cod_original_cell_volume        1642.31(5)
_cod_database_code               2234867
_cod_database_fobs_code          2234867