#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/27/2012709.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_2012709
loop_
_publ_author_name
'Karanović, Ljiljana'
'Poleti, Dejan'
'Rogan, Jelena'
'Bogdanović, Goran A.'
'Spasojević-de Biré, Anne'
_publ_section_title
;
 Comparison of two polymeric transition metal complexes with
 1,4-benzenedicarboxylate ions as bridging ligands,
 [Co(C₈H₄O₄)(C₁₂H₈N₂)(H₂O)] and
 [Cu(C₈H₄O₄)(C₁₀H₉N₃)]·H₂O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m275
_journal_page_last               m279
_journal_paper_doi               10.1107/S0108270102004341
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co (C8 H4 O4) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C20 H14 Co N2 O5'
_chemical_formula_sum            'C20 H14 Co N2 O5'
_chemical_formula_weight         421.26
_chemical_name_systematic
;
catena-poly-[[aqua(1,10-phenanthroline-κ²N,N')cobalt(II)]-μ-benzene-
1,4-dicarboxylato-κ²O¹,O⁴]
;
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                112.462(3)
_cell_angle_beta                 94.924(2)
_cell_angle_gamma                113.908(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2688(17)
_cell_length_b                   10.4550(18)
_cell_length_c                   11.349(2)
_cell_measurement_reflns_used    954
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      3.46
_cell_volume                     890.6(3)
_computing_cell_refinement       'SMART or SAINT? (Siemens, 1996)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics
'ORTEX8a (McArdle, 1995; Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1983, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_detector_area_resol_mean 81.92
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Make? model? CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.087
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4652
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Bruker, 1997)'
_exptl_crystal_colour            brown-purple
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0171P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.054
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                2012
_reflns_number_total             3128
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na1551.cif
_cod_data_source_block           I
_cod_database_code               2012709
_cod_database_fobs_code          2012709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co 0.48616(5) 0.89276(5) 0.71582(4) 0.03683(15) Uani d . 1 . . Co
O1 0.6905(2) 1.0993(2) 0.76184(17) 0.0480(6) Uani d . 1 . . O
O2 0.6103(2) 1.1559(2) 0.94286(18) 0.0541(6) Uani d . 1 . . O
O3 0.3173(2) 0.9240(2) 0.62329(18) 0.0449(5) Uani d . 1 . . O
O4 0.1766(2) 0.9539(2) 0.77342(19) 0.0546(6) Uani d . 1 . . O
OW1 0.3172(3) 0.7923(2) 0.8026(2) 0.0444(6) Uani d . 1 . . O
N1 0.5205(3) 0.7662(2) 0.5357(2) 0.0359(6) Uani d . 1 . . N
N2 0.6386(3) 0.8084(2) 0.7780(2) 0.0405(6) Uani d . 1 . . N
C1 0.4644(4) 0.7520(4) 0.4169(3) 0.0439(8) Uani d . 1 . . C
C2 0.5080(5) 0.6784(4) 0.3062(3) 0.0562(10) Uani d . 1 . . C
C3 0.6096(5) 0.6167(4) 0.3171(3) 0.0540(10) Uani d . 1 . . C
C4 0.6720(4) 0.6304(3) 0.4401(3) 0.0423(8) Uani d . 1 . . C
C5 0.7823(4) 0.5732(4) 0.4635(4) 0.0565(10) Uani d . 1 . . C
C6 0.8429(5) 0.5955(4) 0.5849(4) 0.0574(10) Uani d . 1 . . C
C7 0.7984(4) 0.6753(3) 0.6971(3) 0.0474(8) Uani d . 1 . . C
C8 0.8586(5) 0.7047(4) 0.8276(4) 0.0621(11) Uani d . 1 . . C
C9 0.8100(5) 0.7826(4) 0.9279(4) 0.0628(11) Uani d . 1 . . C
C10 0.6993(4) 0.8318(4) 0.8988(3) 0.0523(10) Uani d . 1 . . C
C11 0.6884(3) 0.7306(3) 0.6780(3) 0.0371(7) Uani d . 1 . . C
C12 0.6241(3) 0.7078(3) 0.5477(3) 0.0358(7) Uani d . 1 . . C
C13 0.7102(3) 1.1933(3) 0.8795(3) 0.0355(7) Uani d . 1 . . C
C14 0.8598(3) 1.3524(3) 0.9413(2) 0.0303(7) Uani d . 1 . . C
C15 0.9787(4) 1.3873(3) 0.8773(3) 0.0422(8) Uani d . 1 . . C
C16 0.8823(4) 1.4680(4) 1.0651(3) 0.0428(9) Uani d . 1 . . C
C17 0.2049(4) 0.9510(3) 0.6664(3) 0.0375(7) Uani d . 1 . . C
C18 0.0991(3) 0.9771(3) 0.5811(3) 0.0302(7) Uani d . 1 . . C
C19 0.1137(4) 0.9550(3) 0.4548(3) 0.0349(8) Uani d . 1 . . C
C20 0.0147(4) 0.9768(3) 0.3747(3) 0.0357(8) Uani d . 1 . . C
HC1 0.387(3) 0.792(3) 0.407(2) 0.051(9) Uiso d . 1 . . H
HC2 0.465(3) 0.670(3) 0.232(2) 0.034(9) Uiso d . 1 . . H
HC3 0.636(3) 0.566(3) 0.242(3) 0.054(9) Uiso d . 1 . . H
HC5 0.817(3) 0.524(3) 0.389(3) 0.065(10) Uiso d . 1 . . H
HC6 0.910(3) 0.554(3) 0.605(3) 0.057(10) Uiso d . 1 . . H
HC8 0.931(3) 0.671(3) 0.839(3) 0.054(10) Uiso d . 1 . . H
HC9 0.848(3) 0.806(3) 1.018(3) 0.068(11) Uiso d . 1 . . H
HC10 0.666(3) 0.885(3) 0.964(2) 0.038(8) Uiso d . 1 . . H
HC15 0.962(3) 1.304(3) 0.791(2) 0.048(8) Uiso d . 1 . . H
HC16 0.801(3) 1.445(3) 1.107(2) 0.044(9) Uiso d . 1 . . H
HC19 0.190(3) 0.921(2) 0.425(2) 0.027(7) Uiso d . 1 . . H
HC20 0.025(3) 0.966(2) 0.289(2) 0.031(7) Uiso d . 1 . . H
HW1 0.254(4) 0.841(3) 0.799(3) 0.073(13) Uiso d . 1 . . H
HW2 0.349(5) 0.808(4) 0.885(4) 0.14(2) 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 0 '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 0.006 '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
O3 Co O1 . . 99.03(8) yes
O3 Co OW1 . . 89.20(10) yes
O1 Co OW1 . . 140.21(8) yes
O3 Co N1 . . 92.54(9) yes
O1 Co N1 . . 94.22(8) yes
OW1 Co N1 . . 124.44(8) yes
O3 Co N2 . . 167.33(8) yes
O1 Co N2 . . 90.04(8) yes
OW1 Co N2 . . 89.50(10) yes
N1 Co N2 . . 77.89(9) yes
C13 O1 Co . . 106.4(2) ?
C17 O3 Co . . 127.1(2) ?
Co OW1 HW1 . . 98(2) ?
Co OW1 HW2 . . 121(3) ?
HW1 OW1 HW2 . . 110(3) ?
C1 N1 C12 . . 118.3(3) ?
C1 N1 Co . . 126.7(2) ?
C12 N1 Co . . 114.7(2) ?
C10 N2 C11 . . 117.2(3) ?
C10 N2 Co . . 129.4(2) ?
C11 N2 Co . . 113.2(2) ?
N1 C1 C2 . . 122.0(3) ?
N1 C1 HC1 . . 119(2) ?
C2 C1 HC1 . . 119(2) ?
C3 C2 C1 . . 120.0(4) ?
C3 C2 HC2 . . 122(2) ?
C1 C2 HC2 . . 117(2) ?
C2 C3 C4 . . 119.7(3) ?
C2 C3 HC3 . . 119(2) ?
C4 C3 HC3 . . 121(2) ?
C3 C4 C12 . . 117.1(3) ?
C3 C4 C5 . . 124.4(3) ?
C12 C4 C5 . . 118.5(3) ?
C6 C5 C4 . . 121.5(3) ?
C6 C5 HC5 . . 121(2) ?
C4 C5 HC5 . . 117(2) ?
C5 C6 C7 . . 121.6(4) ?
C5 C6 HC6 . . 125(2) ?
C7 C6 HC6 . . 113(2) ?
C11 C7 C8 . . 116.5(3) ?
C11 C7 C6 . . 118.7(3) ?
C8 C7 C6 . . 124.8(3) ?
C9 C8 C7 . . 120.5(4) ?
C9 C8 HC8 . . 124(2) ?
C7 C8 HC8 . . 116(2) ?
C8 C9 C10 . . 118.7(4) ?
C8 C9 HC9 . . 123(2) ?
C10 C9 HC9 . . 118(2) ?
N2 C10 C9 . . 123.8(3) ?
N2 C10 HC10 . . 116(2) ?
C9 C10 HC10 . . 120(2) ?
N2 C11 C7 . . 123.4(3) ?
N2 C11 C12 . . 116.8(3) ?
C7 C11 C12 . . 119.8(3) ?
N1 C12 C4 . . 122.9(3) ?
N1 C12 C11 . . 117.2(3) ?
C4 C12 C11 . . 119.9(3) ?
O2 C13 O1 . . 121.7(3) ?
O2 C13 C14 . . 121.1(3) ?
O1 C13 C14 . . 117.2(3) ?
C15 C14 C16 . . 118.2(3) ?
C15 C14 C13 . . 121.0(2) ?
C16 C14 C13 . . 120.8(3) ?
C14 C15 C16 . 2_787 121.1(3) ?
C14 C15 HC15 . . 117(2) ?
C16 C15 HC15 2_787 . 122(2) ?
C15 C16 C14 2_787 . 120.7(3) ?
C15 C16 HC16 2_787 . 121(2) ?
C14 C16 HC16 . . 118(2) ?
O4 C17 O3 . . 124.4(3) ?
O4 C17 C18 . . 118.8(3) ?
O3 C17 C18 . . 116.9(3) ?
C20 C18 C19 2_576 . 118.7(3) ?
C20 C18 C17 2_576 . 121.2(3) ?
C19 C18 C17 . . 120.1(3) ?
C20 C19 C18 . . 120.4(3) ?
C20 C19 HC19 . . 122(2) ?
C18 C19 HC19 . . 118(2) ?
C19 C20 C18 . 2_576 120.9(3) ?
C19 C20 HC20 . . 122.0(10) ?
C18 C20 HC20 2_576 . 118.0(10) ?
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
Co O3 . 2.013(2) yes
Co O1 . 2.044(2) yes
Co OW1 . 2.061(2) yes
Co N1 . 2.102(2) yes
Co N2 . 2.142(2) yes
O1 C13 . 1.261(3) ?
O2 C13 . 1.251(3) ?
O3 C17 . 1.275(3) ?
O4 C17 . 1.256(3) ?
OW1 HW1 . 0.93(3) ?
OW1 HW2 . 0.89(4) ?
N1 C1 . 1.332(3) ?
N1 C12 . 1.352(3) ?
N2 C10 . 1.325(3) ?
N2 C11 . 1.360(3) ?
C1 C2 . 1.391(4) ?
C1 HC1 . 0.98(3) ?
C2 C3 . 1.361(4) ?
C2 HC2 . 0.85(2) ?
C3 C4 . 1.396(4) ?
C3 HC3 . 0.92(2) ?
C4 C12 . 1.405(3) ?
C4 C5 . 1.429(4) ?
C5 C6 . 1.336(4) ?
C5 HC5 . 0.96(3) ?
C6 C7 . 1.429(4) ?
C6 HC6 . 0.95(3) ?
C7 C11 . 1.399(4) ?
C7 C8 . 1.404(4) ?
C8 C9 . 1.356(5) ?
C8 HC8 . 0.89(3) ?
C9 C10 . 1.388(4) ?
C9 HC9 . 0.95(3) ?
C10 HC10 . 0.90(2) ?
C11 C12 . 1.436(4) ?
C13 C14 . 1.501(3) ?
C14 C15 . 1.374(4) ?
C14 C16 . 1.388(3) ?
C15 C16 2_787 1.377(4) ?
C15 HC15 . 0.98(2) ?
C16 C15 2_787 1.377(4) ?
C16 HC16 . 0.92(2) ?
C17 C18 . 1.493(4) ?
C18 C20 2_576 1.383(3) ?
C18 C19 . 1.391(3) ?
C19 C20 . 1.380(4) ?
C19 HC19 . 0.95(2) ?
C20 C18 2_576 1.383(3) ?
C20 HC20 . 0.95(2) ?
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
_geom_hbond_publ_flag
OW1 HW1 O4 1_555 0.93(4) 1.70(4) 2.608(4) 164(4) yes
OW1 HW2 O2 2_677 0.88(5) 1.82(5) 2.696(3) 172(4) yes
