#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/26/2212617.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212617
loop_
_publ_author_name
'Fan, Guang'
'Chen, San-Ping'
'Gao, Sheng-Li'
_publ_section_title
;
 Diaqua(5-methylpyrazine-2-carboxylato-κ²N,O)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-κ²N,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       'φ and ω'
_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/[σ²(Fo²)+(0.0477P)²+0.3298P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co1 0.5000 0.0000 0.5000 0.0299(2) Uani d S 1
O O3 0.8649(5) 0.2740(4) 0.5589(2) 0.0419(6) Uani d . 1
C C5 0.6563(6) -0.2467(5) 0.6440(2) 0.0310(6) Uani d . 1
O O2 0.7489(5) -0.3700(4) 0.68592(18) 0.0443(6) Uani d . 1
C C2 0.4545(7) -0.1176(6) 0.8255(3) 0.0455(8) Uani d . 1
H H2 0.5183 -0.2152 0.8559 0.055 Uiso calc R 1
N N2 0.3247(6) 0.0104(5) 0.8899(2) 0.0503(7) Uani d . 1
C C3 0.2399(6) 0.1499(5) 0.8435(3) 0.0384(7) Uani d . 1
N N1 0.4086(5) 0.0268(4) 0.66897(19) 0.0302(5) Uani d . 1
C C1 0.4977(6) -0.1105(5) 0.7157(2) 0.0317(6) Uani d . 1
C C4 0.2791(6) 0.1557(5) 0.7325(3) 0.0382(7) Uani d . 1
H H4 0.2134 0.2519 0.7017 0.046 Uiso calc R 1
O O1 0.6858(4) -0.2183(3) 0.54552(17) 0.0343(5) Uani d . 1
C C6 0.1035(8) 0.3018(6) 0.9155(3) 0.0539(9) Uani d . 1
H H6A -0.0196 0.2174 0.9600 0.081 Uiso calc R 1
H H6B 0.0003 0.3550 0.8685 0.081 Uiso calc R 1
H H6C 0.2427 0.4301 0.9643 0.081 Uiso calc R 1
H H3A 1.000(8) 0.285(6) 0.530(3) 0.042(10) Uiso d . 1
H H3B 0.858(8) 0.392(7) 0.590(3) 0.058(13) Uiso d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.0346(3) 0.0347(3) 0.0286(3) 0.0205(2) 0.0133(2) 0.0098(2)
O3 0.0353(13) 0.0365(13) 0.0556(15) 0.0179(10) 0.0174(11) 0.0054(11)
C5 0.0292(14) 0.0306(14) 0.0363(16) 0.0148(12) 0.0072(12) 0.0071(12)
O2 0.0600(15) 0.0458(13) 0.0418(12) 0.0359(12) 0.0104(11) 0.0131(10)
C2 0.058(2) 0.058(2) 0.0363(18) 0.0362(18) 0.0150(15) 0.0182(15)
N2 0.0627(19) 0.0660(19) 0.0344(15) 0.0365(16) 0.0189(13) 0.0137(13)
C3 0.0368(16) 0.0453(17) 0.0356(16) 0.0196(14) 0.0128(13) 0.0058(13)
N1 0.0322(13) 0.0342(12) 0.0294(12) 0.0183(10) 0.0105(10) 0.0074(10)
C1 0.0310(15) 0.0338(15) 0.0342(15) 0.0155(12) 0.0093(12) 0.0090(12)
C4 0.0423(18) 0.0433(17) 0.0381(17) 0.0262(15) 0.0145(14) 0.0103(13)
O1 0.0379(11) 0.0390(11) 0.0345(11) 0.0228(9) 0.0146(9) 0.0111(9)
C6 0.055(2) 0.063(2) 0.047(2) 0.0318(19) 0.0224(17) 0.0026(17)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Co1 O1 2_656 . 180.0000(10) ?
O1 Co1 O3 2_656 . 90.17(9) ?
O1 Co1 O3 . . 89.83(9) yes
O1 Co1 O3 2_656 2_656 89.83(9) ?
O1 Co1 O3 . 2_656 90.17(9) ?
O3 Co1 O3 . 2_656 180.0 ?
O1 Co1 N1 2_656 . 101.14(8) ?
O1 Co1 N1 . . 78.86(8) yes
O3 Co1 N1 . . 88.16(10) yes
O3 Co1 N1 2_656 . 91.84(10) ?
O1 Co1 N1 2_656 2_656 78.86(8) ?
O1 Co1 N1 . 2_656 101.14(8) ?
O3 Co1 N1 . 2_656 91.84(10) ?
O3 Co1 N1 2_656 2_656 88.16(10) ?
N1 Co1 N1 . 2_656 180.0 ?
Co1 O3 H3A . . 122(3) ?
Co1 O3 H3B . . 120(3) ?
H3A O3 H3B . . 111(4) ?
O2 C5 O1 . . 126.0(3) ?
O2 C5 C1 . . 118.2(3) ?
O1 C5 C1 . . 115.8(2) ?
N2 C2 C1 . . 122.6(3) ?
N2 C2 H2 . . 118.7 ?
C1 C2 H2 . . 118.7 ?
C3 N2 C2 . . 116.7(3) ?
N2 C3 C4 . . 121.0(3) ?
N2 C3 C6 . . 117.7(3) ?
C4 C3 C6 . . 121.3(3) ?
C1 N1 C4 . . 117.4(2) ?
C1 N1 Co1 . . 112.25(18) ?
C4 N1 Co1 . . 130.3(2) ?
N1 C1 C2 . . 120.5(3) ?
N1 C1 C5 . . 116.6(2) ?
C2 C1 C5 . . 122.9(3) ?
N1 C4 C3 . . 121.7(3) ?
N1 C4 H4 . . 119.2 ?
C3 C4 H4 . . 119.2 ?
C5 O1 Co1 . . 116.37(17) ?
C3 C6 H6A . . 109.5 ?
C3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 2_656 2.079(2) ?
Co1 O1 . 2.079(2) yes
Co1 O3 . 2.087(2) yes
Co1 O3 2_656 2.087(2) ?
Co1 N1 . 2.116(2) yes
Co1 N1 2_656 2.116(2) ?
O3 H3A . 0.77(4) ?
O3 H3B . 0.77(4) ?
C5 O2 . 1.233(3) ?
C5 O1 . 1.270(4) ?
C5 C1 . 1.515(4) ?
C2 N2 . 1.337(4) ?
C2 C1 . 1.380(4) ?
C2 H2 . 0.9300 ?
N2 C3 . 1.332(4) ?
C3 C4 . 1.390(4) ?
C3 C6 . 1.500(4) ?
N1 C1 . 1.334(4) ?
N1 C4 . 1.335(4) ?
C4 H4 . 0.9300 ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3B O2 1_565 0.77(4) 1.93(4) 2.674(3) 162(4)
O3 H3A O1 2_756 0.77(4) 1.98(4) 2.728(3) 164(4)
