(5-Methoxy-2-oxidoacetophenone 4-methylthiosemicarbazonato-κ^3^<i>O</i>,<i>N</i>,<i>S</i>)pyridinenickel(II)
García-Reynaldos, Paula X.; Hernández-Ortega, Simón; Valdés-Martínez, Jesús; Acta Crystallographica Section E 62 (2006) m3410–m3411; doi:10.1107/S1600536806047957

data_2211540
_publ_section_title
;(5-Methoxy-2-oxidoacetophenone
 4-methylthiosemicarbazonato-\k^3^<i>O</i>,<i>N</i>,<i>S</i>)pyridinenickel(II)
;
_journal_coeditor_code           NG2146
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3410
_journal_page_last               m3411
_journal_paper_doi               10.1107/S1600536806047957
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C11 H13 N3 O2 S) (C5 H5 N)]'
_chemical_formula_moiety         'C16 H18 N4 Ni O2 S'
_chemical_formula_sum            'C16 H18 N4 Ni O2 S'
_chemical_formula_weight         389.11
_chemical_name_systematic
;
Pyridine(2-hydroxy-5-methoxy-1-benzaldehyde
4-methylthiosemicarbazonato-\k^3^<i>S</i>,<i>N</i>,<i>O</i>)nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.453(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9017(12)
_cell_length_b                   6.2419(6)
_cell_length_c                   20.3533(18)
_cell_measurement_reflns_used    4130
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      3.00
_cell_volume                     1724.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex AXS CCD area-detector'
_diffrn_measurement_method       'omega 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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16339
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.6914
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Program??; Sheldrick, 1997b)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                2311
_reflns_number_total             3952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng2146.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211540
_cod_database_fobs_code          2211540