Transition metal complexes with thiosemicarbazide-based ligands. XV. A square-pyramidal Ni^<b>II^</b> complex with an asymmetric coordination of 2,6-diacetylpyridine bis(<i>S</i>-methylisothiosemicarbazone)
Leovac, Vukadin M.; Bogdanović, Goran A.; Češljević, Valerija I.; Divjaković, Vladimir; Acta Crystallographica Section C 56 (2000) 936–938; doi:10.1107/S0108270100007228

data_2011231
_publ_section_title
;
 Transition metal complexes with thiosemicarbazide-based ligands. XV. A
 square-pyramidal Ni^<b>II^</b> complex with an asymmetric coordination
 of 2,6-diacetylpyridine bis(<i>S</i>-methylisothiosemicarbazone)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              936
_journal_page_last               938
_journal_paper_doi               10.1107/S0108270100007228
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni (C13 H18 N7 S2 )I]'
_chemical_formula_moiety         'C13 H18 I N7 Ni S2'
_chemical_formula_sum            'C13 H18 I N7 Ni S2'
_chemical_formula_weight         522.07
_chemical_name_systematic
;
[2,6-diacetylpyridine bis(S-methylisothiosemicarbazone)]iodonickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.08(5)
_cell_angle_beta                 101.01(4)
_cell_angle_gamma                101.51(6)
_cell_formula_units_Z            2
_cell_length_a                   7.713(2)
_cell_length_b                   10.653(3)
_cell_length_c                   12.535(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(3)
_cell_measurement_theta_max      16.56
_cell_measurement_theta_min      12.10
_cell_volume                     923.4(6)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'a local modification of MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \o/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0204
_diffrn_reflns_av_sigmaI/netI    .0172
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4230
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_T_max  .437
_exptl_absorpt_correction_T_min  .363
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSORB; De Titta, 1985)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             516
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .28
_refine_diff_density_max         .794
_refine_diff_density_min         -.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.356
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.356
_refine_ls_R_factor_all          .0338
_refine_ls_R_factor_gt           .0270
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.0788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0733
_refine_ls_wR_factor_ref         .0701
_reflns_number_gt                2926
_reflns_number_total             3325
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1472.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.0788P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.0788P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        923.4(4)
_cod_database_code               2011231
_cod_database_fobs_code          2011231