Diaqua(5-methylpyrazine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)cobalt(II)
Fan, Guang; Chen, San-Ping; Gao, Sheng-Li; Acta Crystallographica Section E 63 (2007) m772–m773; doi:10.1107/S1600536807003236

data_2212617
_publ_section_title
;
 Diaqua(5-methylpyrazine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)cobalt(II)
;
_journal_coeditor_code           KJ2044
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m772
_journal_page_last               m773
_journal_paper_doi               10.1107/S1600536807003236
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C6 H3 N2 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H14 Co N4 O6'
_chemical_formula_sum            'C12 H14 Co N4 O6'
_chemical_formula_weight         369.20
_chemical_name_systematic
;
Diaqua(5-methylpyrazine-2-carboxylato-\k^2^N,O)cobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.57410(10)
_cell_angle_beta                 91.057(2)
_cell_angle_gamma                108.309(2)
_cell_formula_units_Z            1
_cell_length_a                   5.1068(7)
_cell_length_b                   6.3725(8)
_cell_length_c                   12.290(2)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     367.26(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1865
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             189
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.3298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                1196
_reflns_number_total             1269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2044.cif
_cod_data_source_block           I
_cod_original_cell_volume        367.26(8)
_cod_database_code               2212617
_cod_database_fobs_code          2212617