Transition metal complexes with thiosemicarbazide-based ligands. XXXIX. [Benzoylacetone 3-methylisothiosemicarbazonato(2 –)-<i>O</i>,<i>N</i>^1^,<i>N</i>^4^](pyridine-<i>N</i>)nickel(II)
Bogdanović, Goran A.; Spasojević-de Biré, Anne; Leovac, Vukadin M.; Češljević, Valerija I.; Acta Crystallographica Section C 55 (1999) 1656–1658; doi:10.1107/S0108270199004746

data_2009031
_publ_section_title
;
 Transition metal complexes with thiosemicarbazide-based ligands.
 XXXIX. [Benzoylacetone 3-methylisothiosemicarbazonato(2
 --)-<i>O</i>,<i>N</i>^1^,<i>N</i>^4^](pyridine-<i>N</i>)nickel(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1656
_journal_page_last               1658
_journal_paper_doi               10.1107/S0108270199004746
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (C12 H13 N3 O S) (C5 H5 N)]'
_chemical_formula_moiety         'C17 H18 N4 Ni O S'
_chemical_formula_sum            'C17 H18 N4 Ni O S'
_chemical_formula_weight         385.12
_chemical_name_systematic
;
[Benzoylacetone S-methylisothiosemicarbazonato(2-)]pyridinenickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.848(2)
_cell_length_b                   7.9903(15)
_cell_length_c                   18.290(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(3)
_cell_measurement_theta_max      17.76
_cell_measurement_theta_min      11.80
_cell_volume                     1723.3(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local modification of MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL93 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL93 (Scheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.010
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5481
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.194
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.6101P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.101
_refine_ls_wR_factor_ref         0.090
_reflns_number_gt                2984
_reflns_number_total             5011
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1411.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^)+(0.0453P)^2^+0.6101P] 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^)+(0.0453P)^2^+0.6101P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2009031