Crystal structure of bis(acetophenone 4-benzoylthiosemicarbazonato-κ^2^<i>N</i>^1^,<i>S</i>)nickel(II)
Karim, Faraidoon Karim; Shamsuddin, Mustaffa; Rosli, Mohd Mustaqim; Acta Crystallographica Section E 72 (2016) 760–763; doi:10.1107/S2056989016006873

data_2241673
_publ_section_title
;
 Crystal structure of bis(acetophenone
 4-benzoylthiosemicarbazonato-\k^2^<i>N</i>^1^,<i>S</i>)nickel(II)
;
_journal_coeditor_code           PJ2029
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              760
_journal_page_last               763
_journal_paper_doi               10.1107/S2056989016006873
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ni (C16 H14 N3 O1 S1)2]'
_chemical_formula_moiety         'C32 H28 N6 Ni O2 S2'
_chemical_formula_sum            'C32 H28 N6 Ni O2 S2'
_chemical_formula_weight         651.43
_chemical_name_systematic
'Bis(acetophenone 4-benzoylthiosemicarbazonato-\k^2^<i>N</i>^1^,<i>S</i>)nickel(II)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.150(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.220(3)
_cell_length_b                   15.468(5)
_cell_length_c                   19.151(6)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.22
_cell_volume                     3025.3(16)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.693
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+3.0091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                4635
_reflns_number_total             5893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2029sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3025.1(17)
_cod_database_code               2241673
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.933
_shelx_hkl_checksum              7814
_shelx_res_checksum              13394
_cod_database_fobs_code 2241673