Aqua[1-(pyrazin-2-yl)ethanone oximato-κ^2^<i>N</i>,<i>N</i>'][1-(pyrazin-2-yl)ethanone oxime-κ^2^<i>N</i>,<i>N</i>'](thiocyanato-κ<i>N</i>)nickel(II)
Pang, Ting; Liu, Jia-Cheng; Sun, Zan; Xiao, Chao-Hu; Cao, Ping; Acta Crystallographica Section E 68 (2012) m883–; doi:10.1107/S1600536812024622

data_2235624
_publ_section_title
;
 Aqua[1-(pyrazin-2-yl)ethanone
 oximato-\k^2^<i>N</i>,<i>N</i>'][1-(pyrazin-2-yl)ethanone
 oxime-\k^2^<i>N</i>,<i>N</i>'](thiocyanato-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           SU2441
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m883
_journal_paper_doi               10.1107/S1600536812024622
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ni (C6 H6 N3 O) (N C S) (C6 H7 N3 O) (H2 O)]'
_chemical_formula_moiety         'C13 H15 N7 Ni O3 S'
_chemical_formula_sum            'C13 H15 N7 Ni O3 S'
_chemical_formula_weight         408.09
_chemical_name_systematic
;
Aqua[1-(pyrazin-2-yl)ethanone
oximato-\k^2^<i>N</i>,<i>N</i>'][1-(pyrazin-2-yl)ethanone
oxime-\k^2^<i>N</i>,<i>N</i>'](thiocyanato-\k<i>N</i>)nickel(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 108.220(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.917(8)
_cell_length_b                   11.899(8)
_cell_length_c                   12.354(8)
_cell_measurement_reflns_used    4663
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.89
_cell_measurement_theta_min      2.48
_cell_volume                     1664.0(19)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX2 (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5816
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.7006
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.159
_refine_ls_abs_structure_details 'Flack (1983), 1258 Friedel pairs'
_refine_ls_abs_structure_Flack   0.079(9)
_refine_ls_extinction_coef       0.0035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2809
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0452
_reflns_number_gt                2700
_reflns_number_total             2809
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2441.cif
_cod_data_source_block           I
_cod_original_cell_volume        1664.1(19)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2235624
_cod_database_fobs_code          2235624