Bis(pyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)nickel(II)
Gao, Yu-Xiang; Wang, Li-Bin; Hao, Xiang-Rong; Acta Crystallographica Section E 63 (2007) m1805–m1805; doi:10.1107/S1600536807026268

data_2214075
_publ_section_title
;
 Bis(pyrazine-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>)nickel(II)
;
_journal_coeditor_code           BR2043
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1805
_journal_page_last               m1805
_journal_paper_doi               10.1107/S1600536807026268
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C5 H3 N2 O2)2]'
_chemical_formula_moiety         'C10 H6 N4 Ni O4'
_chemical_formula_sum            'C10 H6 N4 Ni O4'
_chemical_formula_weight         304.90
_chemical_name_systematic
;
Bis(pyrazine-2-caboxylato-\k^2^N^1^,O)nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0501(9)
_cell_length_b                   15.370(3)
_cell_length_c                   7.0704(13)
_cell_measurement_reflns_used    4678
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.00
_cell_volume                     525.93(18)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 1999)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4336
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_correction_T_min  0.8361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.237
_refine_ls_extinction_coef       0.036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0234P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                776
_reflns_number_total             1014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2043.cif
_cod_data_source_block           I
_cod_original_cell_volume        525.9(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214075
_cod_database_fobs_code          2214075