#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/93/2219348.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_2219348
loop_
_publ_author_name
'Xu, Zhan-Lin'
'Li, Xiu-Ying'
'Che, Guang-Bo'
'Lu, Lu'
'Xu, Chun-Hui'
_publ_section_title
catena-Poly[[aqua(pyrazino[2,3-f][1,10]phenanthroline-κ²N⁸,N⁹)cobalt(II)]-μ-pyrazine-2,3-dicarboxylato-κ³N¹O²:O³]
_journal_coeditor_code           HB2775
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1215
_journal_page_last               m1216
_journal_paper_doi               10.1107/S1600536808027177
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C6 H2 N2 O4) (C14 H8 N4) (H2 O)]'
_chemical_formula_moiety         'C20 H12 Co N6 O5'
_chemical_formula_sum            'C20 H12 Co N6 O5'
_chemical_formula_weight         475.29
_chemical_name_systematic
;
catena-Poly[[aqua(pyrazino[2,3-f][1,10]phenanthroline-κ²N⁸,N⁹)
cobalt(II)]-μ-pyrazine-2,3-dicarboxylato-κ³N¹O²:O³]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.64(3)
_cell_angle_beta                 95.99(3)
_cell_angle_gamma                97.61(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8430(14)
_cell_length_b                   7.4455(15)
_cell_length_c                   17.454(4)
_cell_measurement_reflns_used    2411
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.35
_cell_volume                     873.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       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  0.1142
_diffrn_reflns_av_sigmaI/netI    0.1987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7576
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0695
_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)+(0.0488P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                1541
_reflns_number_total             3434
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2775.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2219348
_cod_database_fobs_code          2219348
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
C C1 0.1297(9) -0.2248(9) 0.7468(4) 0.0382(19) Uani d . 1
H H1 0.0668 -0.2119 0.7912 0.046 Uiso calc R 1
C C2 0.0341(10) -0.3449(9) 0.6867(4) 0.042(2) Uani d . 1
H H2 -0.0854 -0.4160 0.6918 0.050 Uiso calc R 1
C C3 0.1202(10) -0.3567(9) 0.6187(4) 0.0378(18) Uani d . 1
H H3 0.0554 -0.4305 0.5761 0.045 Uiso calc R 1
C C4 0.3067(10) -0.2560(9) 0.6148(4) 0.0334(17) Uani d . 1
C C5 0.4113(10) -0.2614(9) 0.5466(4) 0.0309(17) Uani d . 1
C C6 0.4200(11) -0.3667(10) 0.4217(4) 0.047(2) Uani d . 1
H H6 0.3620 -0.4352 0.3767 0.057 Uiso calc R 1
C C7 0.6080(12) -0.2729(10) 0.4227(4) 0.046(2) Uani d . 1
H H7 0.6723 -0.2817 0.3785 0.056 Uiso calc R 1
C C8 0.6015(10) -0.1635(9) 0.5474(4) 0.0377(19) Uani d . 1
C C9 0.6942(9) -0.0530(9) 0.6161(4) 0.0307(17) Uani d . 1
C C10 0.8851(10) 0.0455(9) 0.6205(4) 0.0368(18) Uani d . 1
H H10 0.9584 0.0432 0.5785 0.044 Uiso calc R 1
C C11 0.9615(10) 0.1464(9) 0.6892(4) 0.0383(19) Uani d . 1
H H11 1.0859 0.2162 0.6939 0.046 Uiso calc R 1
C C12 0.8503(10) 0.1414(9) 0.7502(4) 0.0390(19) Uani d . 1
H H12 0.9055 0.2066 0.7963 0.047 Uiso calc R 1
C C13 0.5930(9) -0.0467(8) 0.6809(4) 0.0306(17) Uani d . 1
C C14 0.3934(9) -0.1466(8) 0.6793(4) 0.0283(16) Uani d . 1
C C15 0.6273(9) 0.4436(8) 0.8808(3) 0.0243(15) Uani d . 1
C C16 0.7009(9) 0.6013(9) 0.9285(4) 0.0287(16) Uani d . 1
C C17 0.7670(9) 0.4280(10) 1.0288(4) 0.0352(18) Uani d . 1
H H17 0.8113 0.4179 1.0804 0.042 Uiso calc R 1
C C18 0.7034(9) 0.2695(9) 0.9810(4) 0.0314(17) Uani d . 1
H H18 0.7119 0.1568 1.0002 0.038 Uiso calc R 1
C C19 0.5404(10) 0.4446(10) 0.7980(4) 0.0346(18) Uani d . 1
C C20 0.7100(11) 0.7927(9) 0.9014(4) 0.0329(17) Uani d . 1
N N1 0.3064(8) -0.1266(7) 0.7451(3) 0.0311(14) Uani d . 1
N N2 0.6678(8) 0.0493(7) 0.7479(3) 0.0328(14) Uani d . 1
N N3 0.3191(8) -0.3632(7) 0.4820(3) 0.0376(15) Uani d . 1
N N4 0.7025(8) -0.1691(8) 0.4849(3) 0.0386(15) Uani d . 1
N N5 0.6314(7) 0.2789(7) 0.9087(3) 0.0292(14) Uani d . 1
N N6 0.7668(7) 0.5927(7) 1.0039(3) 0.0321(14) Uani d . 1
O O1 0.4150(7) 0.3020(6) 0.7750(2) 0.0389(12) Uani d . 1
O O2 0.5959(7) 0.5679(7) 0.7600(3) 0.0494(14) Uani d . 1
O O1W 0.2264(8) 0.0860(8) 0.8973(3) 0.0411(14) Uani d . 1
O O3 0.5474(7) 0.8538(6) 0.8915(3) 0.0368(12) Uani d . 1
O O4 0.8788(7) 0.8715(7) 0.8956(3) 0.0536(15) Uani d . 1
Co Co 0.46559(14) 0.06529(13) 0.83165(5) 0.0332(3) Uani d . 1
H HW1A 0.113(11) 0.005(10) 0.905(4) 0.06(3) Uiso d . 1
H HW1B 0.200(10) 0.182(10) 0.910(4) 0.05(3) Uiso d . 1
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
N1 C1 C2 . . 124.0(7) ?
N1 C1 H1 . . 118.0 ?
C2 C1 H1 . . 118.0 ?
C3 C2 C1 . . 118.5(6) ?
C3 C2 H2 . . 120.7 ?
C1 C2 H2 . . 120.7 ?
C2 C3 C4 . . 119.1(6) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
C14 C4 C3 . . 117.7(6) ?
C14 C4 C5 . . 119.0(6) ?
C3 C4 C5 . . 123.4(6) ?
N3 C5 C8 . . 121.2(6) ?
N3 C5 C4 . . 118.2(6) ?
C8 C5 C4 . . 120.6(6) ?
N3 C6 C7 . . 122.6(7) ?
N3 C6 H6 . . 118.7 ?
C7 C6 H6 . . 118.7 ?
N4 C7 C6 . . 122.8(7) ?
N4 C7 H7 . . 118.6 ?
C6 C7 H7 . . 118.6 ?
N4 C8 C5 . . 121.5(7) ?
N4 C8 C9 . . 118.3(6) ?
C5 C8 C9 . . 120.2(6) ?
C13 C9 C10 . . 118.4(6) ?
C13 C9 C8 . . 119.1(6) ?
C10 C9 C8 . . 122.6(6) ?
C11 C10 C9 . . 118.1(6) ?
C11 C10 H10 . . 121.0 ?
C9 C10 H10 . . 121.0 ?
C12 C11 C10 . . 118.9(7) ?
C12 C11 H11 . . 120.6 ?
C10 C11 H11 . . 120.6 ?
N2 C12 C11 . . 124.5(7) ?
N2 C12 H12 . . 117.7 ?
C11 C12 H12 . . 117.7 ?
N2 C13 C9 . . 123.6(6) ?
N2 C13 C14 . . 115.9(6) ?
C9 C13 C14 . . 120.5(6) ?
N1 C14 C4 . . 123.9(6) ?
N1 C14 C13 . . 115.5(6) ?
C4 C14 C13 . . 120.6(6) ?
N5 C15 C16 . . 119.9(6) ?
N5 C15 C19 . . 116.4(6) ?
C16 C15 C19 . . 123.7(6) ?
N6 C16 C15 . . 121.2(6) ?
N6 C16 C20 . . 115.1(6) ?
C15 C16 C20 . . 123.7(6) ?
N6 C17 C18 . . 122.7(6) ?
N6 C17 H17 . . 118.6 ?
C18 C17 H17 . . 118.6 ?
N5 C18 C17 . . 120.2(6) ?
N5 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
O2 C19 O1 . . 127.2(7) ?
O2 C19 C15 . . 120.0(7) ?
O1 C19 C15 . . 112.7(6) ?
O4 C20 O3 . . 128.2(7) ?
O4 C20 C16 . . 115.6(7) ?
O3 C20 C16 . . 116.1(6) ?
C1 N1 C14 . . 116.6(6) ?
C1 N1 Co . . 127.8(5) ?
C14 N1 Co . . 115.5(4) ?
C12 N2 C13 . . 116.6(6) ?
C12 N2 Co . . 127.5(5) ?
C13 N2 Co . . 115.3(4) ?
C6 N3 C5 . . 116.3(6) ?
C7 N4 C8 . . 115.6(6) ?
C18 N5 C15 . . 119.2(6) ?
C18 N5 Co . . 127.6(5) ?
C15 N5 Co . . 112.2(4) ?
C17 N6 C16 . . 116.7(6) ?
C19 O1 Co . . 114.9(4) ?
Co O1W HW1A . . 134(4) ?
Co O1W HW1B . . 120(6) ?
HW1A O1W HW1B . . 104(7) ?
C20 O3 Co . 1_565 131.4(4) ?
O3 Co O1W 1_545 . 91.3(2) n
O3 Co N1 1_545 . 88.77(19) n
O1W Co N1 . . 96.0(2) n
O3 Co N2 1_545 . 96.21(19) n
O1W Co N2 . . 169.4(2) n
N1 Co N2 . . 76.8(2) ?
O3 Co O1 1_545 . 173.06(19) n
O1W Co O1 . . 91.9(2) ?
N1 Co O1 . . 96.98(19) ?
N2 Co O1 . . 81.41(19) ?
O3 Co N5 1_545 . 96.8(2) n
O1W Co N5 . . 87.2(2) n
N1 Co N5 . . 173.5(2) n
N2 Co N5 . . 99.2(2) n
O1 Co N5 . . 77.22(19) ?
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
C1 N1 . 1.332(7) ?
C1 C2 . 1.383(9) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.381(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.403(9) ?
C3 H3 . 0.9300 ?
C4 C14 . 1.378(8) ?
C4 C5 . 1.453(9) ?
C5 N3 . 1.364(8) ?
C5 C8 . 1.403(9) ?
C6 N3 . 1.318(8) ?
C6 C7 . 1.378(9) ?
C6 H6 . 0.9300 ?
C7 N4 . 1.345(8) ?
C7 H7 . 0.9300 ?
C8 N4 . 1.353(8) ?
C8 C9 . 1.446(9) ?
C9 C13 . 1.389(8) ?
C9 C10 . 1.403(9) ?
C10 C11 . 1.389(9) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.370(8) ?
C11 H11 . 0.9300 ?
C12 N2 . 1.338(8) ?
C12 H12 . 0.9300 ?
C13 N2 . 1.345(8) ?
C13 C14 . 1.463(9) ?
C14 N1 . 1.357(7) ?
C15 N5 . 1.351(7) ?
C15 C16 . 1.399(8) ?
C15 C19 . 1.504(9) ?
C16 N6 . 1.353(8) ?
C16 C20 . 1.525(9) ?
C17 N6 . 1.328(8) ?
C17 C18 . 1.393(8) ?
C17 H17 . 0.9300 ?
C18 N5 . 1.315(8) ?
C18 H18 . 0.9300 ?
C19 O2 . 1.211(7) ?
C19 O1 . 1.288(7) ?
C20 O4 . 1.242(7) ?
C20 O3 . 1.257(8) ?
Co N1 . 2.116(5) y
Co N2 . 2.124(5) y
Co N5 . 2.135(5) y
Co O3 1_545 2.050(5) y
Co O1W . 2.110(5) y
Co O1 . 2.125(5) y
O1W HW1A . 0.95(7) ?
O1W HW1B . 0.78(7) ?
O3 Co 1_565 2.050(5) n
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 HW1A O4 1_445 0.95(7) 1.76(7) 2.680(7) 164(6)
O1W HW1B N6 2_667 0.78(7) 2.15(7) 2.851(8) 149(7)
