Bis(3-aminopyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)diaquanickel(II) dihydrate
Bouchene, Rafika; Khadri, Amina; Bouacida, Sofiane; Berrah, Fadila; Merazig, Hocine; Acta Crystallographica Section E 69 (2013) m309–m310; doi:10.1107/S1600536813012208

data_2237949
_publ_section_title
;
 Bis(3-aminopyrazine-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>)diaquanickel(II)
 dihydrate
;
_journal_coeditor_code           LH5610
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m309
_journal_page_last               m310
_journal_paper_doi               10.1107/S1600536813012208
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C5 H4 N3 O2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C10 H12 N6 Ni O6, 2(H2 O)'
_chemical_formula_sum            'C10 H16 N6 Ni O8'
_chemical_formula_weight         406.98
_chemical_name_systematic
;
Bis(3-aminopyrazine-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>)diaquanickel(II)
dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 115.838(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7939(15)
_cell_length_b                   5.1123(9)
_cell_length_c                   16.776(3)
_cell_measurement_reflns_used    2285
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.68
_cell_volume                     756.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6200
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.585
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.4886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                1121
_reflns_number_total             1326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5610.cif
_cod_data_source_block           I
_cod_database_code               2237949
_cod_database_fobs_code          2237949