#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/51/2215187.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_2215187
loop_
_publ_author_name
'Hao, Lujiang'
'Yu, Tongli'
_publ_section_title
;
 Bis(pyrazine-2-carboxylato-κ²N¹,O²)nickel(II)
 dihydrate
;
_journal_coeditor_code           KP2122
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2415
_journal_page_last               m2415
_journal_paper_doi               10.1107/S1600536807041268
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C5 H3 N2 O2)2], 2H2 O'
_chemical_formula_moiety         'C10 H6 N4 Ni O4, 2(H2 O)'
_chemical_formula_sum            'C10 H10 N4 Ni O6'
_chemical_formula_weight         340.93
_chemical_name_systematic
;
Bis(pyrazine-2-carboxylato-κ²N¹,O²)nickel(II) dihydrate
;
_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                75.065(2)
_cell_angle_beta                 84.298(2)
_cell_angle_gamma                71.503(2)
_cell_formula_units_Z            1
_cell_length_a                   5.5576(6)
_cell_length_b                   7.3252(9)
_cell_length_c                   9.3021(11)
_cell_measurement_reflns_used    1208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.27
_cell_volume                     346.93(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1705
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.8701
_exptl_absorpt_correction_T_min  0.8701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             174
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1208
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0386
_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)+(0.0571P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                1111
_reflns_number_total             1208
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kp2122.cif
_cod_data_source_block           I
_cod_database_code               2215187
_cod_database_fobs_code          2215187
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
Ni Ni1 1.0000 0.0000 1.0000 0.0297(2) Uani d S 1
C C1 0.4654(6) 0.1781(4) 1.0641(4) 0.0332(7) Uani d . 1
C C2 0.5285(6) 0.3005(4) 0.9152(4) 0.0317(7) Uani d . 1
C C3 0.3444(6) 0.4682(5) 0.8416(4) 0.0385(8) Uani d . 1
H H3 0.1797 0.5093 0.8789 0.046 Uiso calc R 1
C C4 0.6886(8) 0.4949(5) 0.6507(4) 0.0481(9) Uani d . 1
H H4 0.7394 0.5640 0.5604 0.058 Uiso calc R 1
C C5 0.8593(7) 0.3250(5) 0.7289(4) 0.0412(8) Uani d . 1
H H5 1.0228 0.2770 0.6919 0.049 Uiso calc R 1
N N1 0.7810(5) 0.2302(4) 0.8615(3) 0.0326(6) Uani d . 1
N N2 0.4262(7) 0.5699(5) 0.7071(4) 0.0652(10) Uani d . 1
O O1 0.6702(4) 0.0410(3) 1.1256(2) 0.0378(5) Uani d . 1
O O2 0.2286(4) 0.2137(3) 1.1166(3) 0.0455(6) Uani d . 1
O O1W 0.2352(8) 0.0433(7) 0.4397(4) 0.1007(13) Uani d D 1
H H1W 0.212(13) 0.087(10) 0.347(3) 0.151 Uiso d D 1
H H2W 0.369(8) -0.051(8) 0.455(7) 0.151 Uiso d 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
Ni1 0.0229(3) 0.0247(3) 0.0327(3) -0.0004(2) 0.0048(2) -0.0021(2)
C1 0.0315(17) 0.0276(15) 0.0401(18) -0.0068(13) 0.0029(13) -0.0115(13)
C2 0.0307(16) 0.0260(15) 0.0393(18) -0.0074(13) 0.0009(13) -0.0114(13)
C3 0.0374(18) 0.0293(16) 0.0450(19) -0.0040(14) -0.0017(14) -0.0100(14)
C4 0.061(2) 0.0363(18) 0.041(2) -0.0155(17) -0.0010(17) 0.0021(15)
C5 0.0383(18) 0.0409(18) 0.0406(19) -0.0125(15) 0.0048(15) -0.0046(15)
N1 0.0315(14) 0.0272(13) 0.0365(15) -0.0072(11) 0.0026(11) -0.0065(11)
N2 0.074(3) 0.0471(19) 0.067(2) -0.0094(17) -0.0119(19) -0.0083(17)
O1 0.0340(12) 0.0307(11) 0.0390(13) -0.0014(9) 0.0043(10) -0.0043(10)
O2 0.0343(13) 0.0406(13) 0.0530(15) -0.0033(10) 0.0137(11) -0.0121(11)
O1W 0.106(3) 0.127(4) 0.059(2) -0.051(3) -0.002(2) 0.014(2)
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'
Ni Ni 0.3393 1.1124 '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
N1 Ni1 N1 . 2_757 180.00(14)
N1 Ni1 O1 . 2_757 99.06(9)
N1 Ni1 O1 2_757 2_757 80.94(9)
N1 Ni1 O1 . . 80.94(9)
N1 Ni1 O1 2_757 . 99.06(9)
O1 Ni1 O1 2_757 . 180.0
O1 C1 O2 . . 127.9(3)
O1 C1 C2 . . 111.3(2)
O2 C1 C2 . . 120.8(3)
C3 C2 N1 . . 124.7(3)
C3 C2 C1 . . 120.0(3)
N1 C2 C1 . . 115.3(3)
C2 C3 N2 . . 114.7(3)
C2 C3 H3 . . 122.6
N2 C3 H3 . . 122.6
C5 C4 N2 . . 121.5(3)
C5 C4 H4 . . 119.3
N2 C4 H4 . . 119.3
N1 C5 C4 . . 117.8(3)
N1 C5 H5 . . 121.1
C4 C5 H5 . . 121.1
C5 N1 C2 . . 120.9(3)
C5 N1 Ni1 . . 124.8(2)
C2 N1 Ni1 . . 114.3(2)
C3 N2 C4 . . 120.5(3)
C1 O1 Ni1 . . 117.65(19)
H1W O1W H2W . . 110(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 N1 . 1.968(3)
Ni1 N1 2_757 1.968(3)
Ni1 O1 2_757 2.054(2)
Ni1 O1 . 2.054(2)
C1 O1 . 1.319(4)
C1 O2 . 1.326(4)
C1 C2 . 1.519(4)
C2 C3 . 1.390(5)
C2 N1 . 1.421(4)
C3 N2 . 1.395(5)
C3 H3 . 0.9300
C4 C5 . 1.378(5)
C4 N2 . 1.481(5)
C4 H4 . 0.9300
C5 N1 . 1.355(4)
C5 H5 . 0.9300
O1W H1W . 0.84(2)
O1W H2W . 0.83(5)
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
O1W H2W O1W 2_656 0.83(5) 2.52(6) 3.071(9) 125(6)
O1W H1W O2 1_554 0.84(2) 2.11(3) 2.941(4) 167(7)
