Diaquabis(pyrazine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)cobalt(II) dinitrate
Pannu, Ajay Pal Singh; Lee, Seona; Lee, Yongjae; Acta Crystallographica Section E 68 (2012) m512–m513; doi:10.1107/S1600536812012573

data_2234335
_publ_section_title
;
 Diaquabis(pyrazine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>)cobalt(II)
 dinitrate
;
_journal_coeditor_code           MW2053
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m512
_journal_page_last               m513
_journal_paper_doi               10.1107/S1600536812012573
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C5 H5 N3 O)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C10 H14 Co N6 O4 2+, 2(N O3 -)'
_chemical_formula_sum            'C10 H14 Co N8 O10'
_chemical_formula_weight         465.22
_chemical_name_systematic
;
Diaquabis(pyrazine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>)cobalt(II)
dinitrate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.397(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.149(5)
_cell_length_b                   6.715(3)
_cell_length_c                   13.080(5)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.062
_cell_measurement_theta_min      1.6072
_cell_volume                     863.4(7)
_computing_cell_refinement       'Crystalclear (Rigaku, 2000)'
_computing_data_collection       'Crystalclear (Rigaku, 2000)'
_computing_data_reduction        'Crystalclear (Rigaku, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.776
_diffrn_measurement_device_type  'Rigaku R-AXIS IV++'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4254
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.6071
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.8308
_exptl_absorpt_correction_T_min  0.8146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Crystalclear; Rigaku, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.554
_refine_ls_extinction_coef       0.058(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1958
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.033
_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^)+(0.0597P)^2^+0.1848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                1831
_reflns_number_total             1958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mw2053.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234335
_cod_database_fobs_code          2234335