#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/75/2007578.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_2007578
loop_
_publ_author_name
'Koman, Marian'
'Baloghová, Zuzana'
'Valigura, Dušan'
_publ_section_title
;Structural Investigation of Nickel(II) Complexes. XIII.
 μ-[2,3,5,6-Tetra-(2-pyridyl)pyrazine]-bis-[bis(acetato)aquanickel(II)]--Formaldehyde
 (1/1)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1277
_journal_page_last               1279
_journal_paper_doi               10.1107/S0108270198003631
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Ni2 (C2 H3 O2)4 (C24 H16 N6) (H2 O)2] , C1 H2 O1'
_chemical_formula_moiety         'C32 H32 N6 Ni2 O10 , C1 H2 O1'
_chemical_formula_structural
'[Ni2 (C2 H3 O2)4 (C24 H16 N6) (H2 O)2] , C1 H2 O1'
_chemical_formula_sum            'C33 H34 N6 Ni2 O11'
_chemical_formula_weight         808.08
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.681(3)
_cell_length_b                   12.145(2)
_cell_length_c                   22.107(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      4.2
_cell_volume                     3404.7(12)
_computing_cell_refinement       'Syntex (1973) P2₁ diffractometer software'
_computing_data_collection       'Syntex (1973) P2₁ diffractometer software'
_computing_data_reduction        'XP2₁ (Pavelčík, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       θ-2θ
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3864
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      1.58
_exptl_crystal_density_method    'flotation in CHBr~3~/C~6~H~6~'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.955
_refine_ls_goodness_of_fit_obs   0.992
_refine_ls_hydrogen_treatment    H_atoms:_see_text_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_restrained_S_obs      0.992
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_obs          .0494
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1694
_refine_ls_wR_factor_obs         .1184
_reflns_number_observed          1758
_reflns_number_total             2773
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1200.cif
_cod_data_source_block           bm1200
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2007578
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ni1 .02328(5) .11092(5) .10100(2) .0250(2) Uani d . 1 . Ni
N1 .1758(3) .1556(3) .1291(2) .0276(10) Uani d . 1 . N
N2 .0099(3) .1088(3) .1911(2) .0227(9) Uani d . 1 . N
N3 -.1353(3) .0652(3) .1115(2) .0245(9) Uani d . 1 . N
O1 -.0295(3) .2762(3) .10627(15) .0354(9) Uani d . 1 . O
O2 .0058(4) .3354(4) .0142(2) .070(2) Uani d . 1 . O
O3 .0652(3) -.0502(3) .0871(2) .0373(9) Uani d . 1 . O
O4 .1426(6) -.0938(4) .1718(2) .107(2) Uani d . 1 . O
O5 .0419(3) .1306(3) .01067(14) .0385(10) Uani d . 1 . O
C1 -.0350(5) .3473(5) .0650(3) .042(2) Uani d . 1 . C
C2 -.0898(6) .4560(5) .0793(3) .068(2) Uani d . 1 . C
C3 .1156(5) -.1140(5) .1208(3) .0424(14) Uani d . 1 . C
C4 .1559(6) -.2195(5) .0937(3) .065(2) Uani d . 1 . C
H12 .2209 -.2055 .0730 .050 Uiso calc . 1 . H
H13 .1048 -.2478 .0655 .050 Uiso calc . 1 . H
H14 .1677 -.2724 .1252 .050 Uiso calc . 1 . H
C5 .2538(5) .1914(5) .0949(2) .0364(13) Uani d . 1 . C
C6 .3463(5) .2332(5) .1176(3) .045(2) Uani d . 1 . C
C7 .3591(5) .2401(5) .1791(3) .050(2) Uani d . 1 . C
C8 .2788(5) .2017(5) .2156(2) .0401(14) Uani d . 1 . C
C9 .1893(4) .1579(4) .1898(2) .0300(12) Uani d . 1 . C
C10 .0971(4) .1199(4) .2243(2) .0237(11) Uani d . 1 . C
C11 -.0860(4) .0984(4) .2139(2) .0236(11) Uani d . 1 . C
C12 -.1663(4) .0599(4) .1702(2) .0235(11) Uani d . 1 . C
C13 -.2583(4) .0090(4) .1868(2) .0344(13) Uani d . 1 . C
C14 -.3259(5) -.0306(5) .1419(2) .0420(15) Uani d . 1 . C
C15 -.2959(5) -.0202(5) .0833(2) .0424(15) Uani d . 1 . C
C16 -.2015(5) .0263(4) .0694(2) .0360(14) Uani d . 1 . C
C -.0495(11) .3718(10) .2313(5) .051(3) Uani d P .50 . C
O -.1399(7) .3449(7) .2042(3) .045(2) Uani d P .50 . O
H1 .2168 .1950 .0509 .050 Uiso d . 1 . H
H2 .4235 .2650 .0896 .050 Uiso d . 1 . H
H3 .4235 .2777 .1930 .050 Uiso d . 1 . H
H4 .2833 .1995 .2659 .050 Uiso d . 1 . H
H5 -.2800 -.0025 .2297 .050 Uiso d . 1 . H
H6 -.3987 -.0632 .1556 .050 Uiso d . 1 . H
H7 -.3392 -.0403 .0487 .050 Uiso d . 1 . H
H8 -.1800 .0299 .0244 .050 Uiso d . 1 . H
H9 -.1191 .4533 .1218 .050 Uiso d . 1 . H
H10 -.1391 .4603 .0506 .050 Uiso d . 1 . H
H11 -.0400 .5201 .0551 .050 Uiso d . 1 . H
H15 .0182 .0955 -.0274 .050 Uiso d . 1 . H
H16 .0174 .2201 .0037 .050 Uiso d . 1 . H
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
_geom_angle_publ_flag
N2 Ni1 O5 . . 173.7(2) yes
N2 Ni1 O3 . . 99.2(2) yes
O5 Ni1 O3 . . 86.18(15) ?
N2 Ni1 N3 . . 78.4(2) yes
O5 Ni1 N3 . . 104.9(2) ?
O3 Ni1 N3 . . 90.8(2) ?
N2 Ni1 N1 . . 78.0(2) yes
O5 Ni1 N1 . . 98.6(2) ?
O3 Ni1 N1 . . 93.0(2) ?
N3 Ni1 N1 . . 156.41(15) yes
N2 Ni1 O1 . . 85.89(15) yes
O5 Ni1 O1 . . 88.91(14) ?
O3 Ni1 O1 . . 173.69(14) ?
N3 Ni1 O1 . . 86.7(2) ?
N1 Ni1 O1 . . 91.7(2) ?
C5 N1 C9 . . 118.0(5) ?
C5 N1 Ni1 . . 127.3(3) ?
C9 N1 Ni1 . . 114.2(3) ?
C11 N2 C10 . . 124.1(4) ?
C11 N2 Ni1 . . 117.7(3) ?
C10 N2 Ni1 . . 118.2(3) ?
C16 N3 C12 . . 117.6(5) ?
C16 N3 Ni1 . . 127.9(4) ?
C12 N3 Ni1 . . 113.7(3) ?
C1 O1 Ni1 . . 128.8(4) ?
C3 O3 Ni1 . . 129.4(3) ?
O2 C1 O1 . . 123.5(5) ?
O2 C1 C2 . . 118.6(6) ?
O1 C1 C2 . . 117.9(6) ?
O4 C3 O3 . . 125.1(6) ?
O4 C3 C4 . . 116.9(6) ?
O3 C3 C4 . . 117.7(5) ?
N1 C5 C6 . . 123.6(5) ?
C7 C6 C5 . . 118.9(5) ?
C6 C7 C8 . . 118.3(5) ?
C7 C8 C9 . . 119.9(5) ?
N1 C9 C8 . . 121.2(5) ?
N1 C9 C10 . . 114.3(4) ?
C8 C9 C10 . . 124.3(4) ?
N2 C10 C11 . 2 115.6(4) ?
N2 C10 C9 . . 113.9(4) ?
C11 C10 C9 2 . 130.5(4) ?
N2 C11 C10 . 2 116.9(4) ?
N2 C11 C12 . . 114.3(4) ?
C10 C11 C12 2 . 128.7(4) ?
N3 C12 C13 . . 121.8(4) ?
N3 C12 C11 . . 114.0(4) ?
C13 C12 C11 . . 123.6(4) ?
C12 C13 C14 . . 119.1(5) ?
C15 C14 C13 . . 118.2(5) ?
C14 C15 C16 . . 120.3(5) ?
N3 C16 C15 . . 122.7(5) ?
O C C . 2 164.6(8) ?
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
Ni1 N2 . 2.001(4) yes
Ni1 O5 . 2.026(3) yes
Ni1 O3 . 2.051(4) yes
Ni1 N3 . 2.100(4) yes
Ni1 N1 . 2.099(4) yes
Ni1 O1 . 2.119(4) yes
N1 C5 . 1.323(7) ?
N1 C9 . 1.352(6) ?
N2 C11 . 1.325(6) ?
N2 C10 . 1.331(6) ?
N3 C16 . 1.335(7) ?
N3 C12 . 1.360(6) ?
O1 C1 . 1.257(6) ?
O2 C1 . 1.248(7) ?
O3 C3 . 1.248(6) ?
O4 C3 . 1.202(7) ?
C1 C2 . 1.526(9) ?
C3 C4 . 1.505(8) ?
C5 C6 . 1.371(8) ?
C6 C7 . 1.370(8) ?
C7 C8 . 1.384(8) ?
C8 C9 . 1.373(7) ?
C9 C10 . 1.474(7) ?
C10 C11 2 1.397(6) ?
C11 C10 2 1.397(6) ?
C11 C12 . 1.476(7) ?
C12 C13 . 1.371(7) ?
C13 C14 . 1.393(7) ?
C14 C15 . 1.359(8) ?
C15 C16 . 1.361(8) ?
C O . 1.331(15) ?
C C 2 1.50(3) ?
