Bis(3-aminopyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)diaquacobalt(II)
Bouchene, Rafika; Bouacida, Sofiane; Berrah, Fadila; Belhouas, Ratiba; Merazig, Hocine; Acta Crystallographica Section E 69 (2013) m129–m130; doi:10.1107/S1600536813002183

data_2237425
_publ_section_title
;
 Bis(3-aminopyrazine-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>)diaquacobalt(II)
;
_journal_coeditor_code           WM2721
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m129
_journal_page_last               m130
_journal_paper_doi               10.1107/S1600536813002183
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C5 H4 N3 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H12 Co N6 O6'
_chemical_formula_sum            'C10 H12 Co N6 O6'
_chemical_formula_weight         371.19
_chemical_name_systematic
;
Bis(3-aminopyrazine-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>)diaquacobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.9180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8823(2)
_cell_length_b                   12.7467(2)
_cell_length_c                   13.6851(3)
_cell_measurement_reflns_used    6448
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      38.66
_cell_measurement_theta_min      2.98
_cell_volume                     1374.22(5)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0413
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17706
_diffrn_reflns_theta_full        42.13
_diffrn_reflns_theta_max         42.13
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         4800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                3043
_reflns_number_total             4800
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2721.cif
_cod_data_source_block           I
_cod_database_code               2237425
_cod_database_fobs_code          2237425