##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2006-12-19
_journal_date_accepted     2007-01-19
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      2
_journal_page_first     m615
_journal_page_last     m616
_journal_paper_category     EM
_journal_coeditor_code     IS2134
_publ_contact_author_name     'Chun-Xiao Jia'
_publ_contact_author_address
;
Department of Chemistry
DeZhou University
De Zhou, Shan Dong 253023
P. R. China
;
_publ_contact_author_email     jiachunxiao@yahoo.com.cn
_publ_contact_author_fax     '+86 534 253023'
_publ_contact_author_phone     '+86 534 253023'
_publ_section_title
;\
catena-Poly[[[diaquabis(N,N'-dimethylformamide)cobalt(II)]\
-μ-1,4-benzenedicarboxylato-κ²O:O']
N,N'-dimethylformamide solvate monohydrate]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Chun-Xiao Jia' .
;
Department of Chemistry
DeZhou University
DeZhou, ShanDong 253023
People's Republic of China
;
data_I
_chemical_name_systematic
;
catena-Poly[[[diaquabis(N,N'-dimethylformamide)cobalt(II)]-
μ-1,4-benzenedicarboxylato-κ²O:O'] N,N'-dimethylformamide solvate
monohydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H31 Co N3 O10, C3 H7 N O, H2 O'
_chemical_formula_sum     'C20 H40 Co N4 O12'
_chemical_formula_iupac
                         '[Co (C8 H4 O4) (C3 H7 N O)2 (H2 O)2], C3 H7 N O, H2 O'
_chemical_formula_weight     587.49
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.6025(10)
_cell_length_b     8.9590(11)
_cell_length_c     11.4191(13)
_cell_angle_alpha     83.5980(10)
_cell_angle_beta     74.2890(10)
_cell_angle_gamma     61.7440(10)
_cell_volume     746.09(15)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     3123
_cell_measurement_theta_min     2.58
_cell_measurement_theta_max     27.84
_cell_measurement_temperature     294(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.24
_exptl_crystal_size_mid     0.21
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.308
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     311
_exptl_absorpt_coefficient_mu     0.634
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.859
_exptl_absorpt_correction_T_max     0.909
_exptl_special_details
;
IR (KBr pellet, cm⁻¹): 3443 (b), 1670 (vs), 1609 (vs),
1499 (m), 1473 (m), 1433 (s), 1381 (vs), 1248 (w), 1154 (w),
1100 (m), 1013 (w), 828 (m), 778 (m), 750 (s), 664 (m), 550 (m).
;
_diffrn_ambient_temperature     294(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4033
_diffrn_reflns_av_R_equivalents     0.0109
_diffrn_reflns_av_sigmaI/netI     0.0193
_diffrn_reflns_theta_min     1.85
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.985
_diffrn_measured_fraction_theta_full     0.985
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     2590
_reflns_number_gt     2421
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0470
_refine_ls_R_factor_gt     0.0444
_refine_ls_wR_factor_gt     0.1227
_refine_ls_wR_factor_ref     0.1247
_refine_ls_goodness_of_fit_ref     1.021
_refine_ls_restrained_S_all     1.021
_refine_ls_number_reflns     2590
_refine_ls_number_parameters     173
_refine_ls_number_restraints     4
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0757P)²+0.5318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.626
_refine_diff_density_min     -0.386
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT (Bruker, 1998)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Co Co1 0.5000 0.0000 0.0000 0.03590(19) Uani d SD 1 . .
    O O1 0.7374(3) 0.0233(3) 0.18381(17) 0.0603(6) Uani d . 1 . .
    O O2 0.4903(3) 0.0017(3) 0.18318(15) 0.0471(5) Uani d . 1 . .
    O O3 0.3374(3) 0.2693(3) 0.0119(2) 0.0647(6) Uani d . 1 . .
    O O4 0.7285(3) 0.0398(3) -0.04823(17) 0.0522(5) Uani d D 1 . .
    H H4A 0.7689 0.0394 0.0121 0.078 Uiso d RD 1 . .
    H H4B 0.8069 -0.0072 -0.1140 0.078 Uiso d RD 1 . .
    O O5 0.1112(7) 0.7195(9) 0.5524(5) 0.184(3) Uani d . 1 . .
    N N1 0.1225(5) 0.5077(4) 0.1177(3) 0.0798(9) Uani d . 1 . .
    N N2 0.3233(6) 0.6088(5) 0.3768(3) 0.0863(10) Uani d . 1 . .
    C C1 0.5959(4) 0.0106(3) 0.2360(2) 0.0385(6) Uani d . 1 . .
    C C2 0.5474(3) 0.0040(3) 0.3727(2) 0.0364(5) Uani d . 1 . .
    C C3 0.3692(4) 0.0434(3) 0.4363(2) 0.0415(6) Uani d . 1 . .
    H H3 0.2808 0.0729 0.3938 0.050 Uiso calc R 1 . .
    C C4 0.6773(4) -0.0393(4) 0.4381(2) 0.0423(6) Uani d . 1 . .
    H H4 0.7967 -0.0657 0.3970 0.051 Uiso calc R 1 . .
    C C5 0.2180(5) 0.3405(4) 0.1034(4) 0.0669(9) Uani d . 1 . .
    H H5 0.1928 0.2736 0.1664 0.080 Uiso calc R 1 . .
    C C6 0.1581(7) 0.6167(5) 0.0239(5) 0.0990(15) Uani d . 1 . .
    H H6A 0.2363 0.6538 0.0433 0.149 Uiso calc R 1 . .
    H H6B 0.0453 0.7134 0.0182 0.149 Uiso calc R 1 . .
    H H6C 0.2165 0.5557 -0.0525 0.149 Uiso calc R 1 . .
    C C7 -0.0203(8) 0.5817(7) 0.2234(6) 0.131(2) Uani d . 1 . .
    H H7A -0.1348 0.6388 0.2017 0.197 Uiso calc R 1 . .
    H H7B -0.0017 0.6617 0.2597 0.197 Uiso calc R 1 . .
    H H7C -0.0210 0.4947 0.2805 0.197 Uiso calc R 1 . .
    C C8 0.4308(12) 0.6274(14) 0.2604(6) 0.196(4) Uani d . 1 . .
    H H8A 0.3562 0.7262 0.2215 0.294 Uiso calc R 1 . .
    H H8B 0.4771 0.5290 0.2102 0.294 Uiso calc R 1 . .
    H H8C 0.5308 0.6394 0.2721 0.294 Uiso calc R 1 . .
    C C9 0.3568(11) 0.4429(7) 0.4177(7) 0.154(3) Uani d . 1 . .
    H H9A 0.3201 0.4441 0.5049 0.231 Uiso calc R 1 . .
    H H9B 0.4845 0.3664 0.3907 0.231 Uiso calc R 1 . .
    H H9C 0.2885 0.4062 0.3850 0.231 Uiso calc R 1 . .
    C C10 0.1913(8) 0.7452(7) 0.4518(7) 0.115(2) Uani d . 1 . .
    H H10 0.1633 0.8554 0.4263 0.138 Uiso calc R 1 . .
    O O6 0.9738(4) 0.1134(5) 0.2347(3) 0.1041(12) Uani d . 1 . .
    H H6D 0.9607 0.1686 0.2956 0.156 Uiso d R 1 . .
    H H6E 0.8773 0.1324 0.2152 0.156 Uiso d R 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 0.0408(3) 0.0466(3) 0.0221(3) -0.0210(2) -0.00886(19) -0.00007(18)
    O1 0.0625(13) 0.1065(18) 0.0274(10) -0.0526(13) -0.0083(9) -0.0012(10)
    O2 0.0527(11) 0.0732(13) 0.0238(9) -0.0350(10) -0.0108(8) 0.0003(8)
    O3 0.0667(14) 0.0514(12) 0.0609(14) -0.0177(11) -0.0108(12) -0.0002(11)
    O4 0.0557(12) 0.0801(14) 0.0307(10) -0.0396(11) -0.0097(8) -0.0009(9)
    O5 0.141(4) 0.287(7) 0.147(4) -0.129(5) 0.036(3) -0.120(5)
    N1 0.078(2) 0.0587(17) 0.094(2) -0.0210(16) -0.0223(18) -0.0126(16)
    N2 0.106(3) 0.082(2) 0.080(2) -0.052(2) -0.025(2) 0.0116(18)
    C1 0.0458(14) 0.0449(13) 0.0264(12) -0.0211(12) -0.0107(11) -0.0005(10)
    C2 0.0438(13) 0.0428(13) 0.0248(11) -0.0206(11) -0.0100(10) -0.0017(10)
    C3 0.0436(14) 0.0551(15) 0.0302(13) -0.0231(12) -0.0158(11) 0.0014(11)
    C4 0.0370(13) 0.0601(16) 0.0293(12) -0.0222(12) -0.0067(10) -0.0024(11)
    C5 0.069(2) 0.0487(17) 0.083(3) -0.0223(16) -0.026(2) -0.0038(17)
    C6 0.123(4) 0.058(2) 0.113(4) -0.038(2) -0.036(3) 0.013(2)
    C7 0.110(4) 0.094(4) 0.143(6) -0.020(3) 0.005(4) -0.047(4)
    C8 0.231(9) 0.343(14) 0.095(5) -0.208(10) -0.039(5) 0.059(6)
    C9 0.215(8) 0.076(3) 0.168(7) -0.064(4) -0.060(6) 0.032(4)
    C10 0.112(4) 0.086(3) 0.180(7) -0.051(3) -0.074(4) -0.001(4)
    O6 0.0833(19) 0.192(4) 0.0639(17) -0.092(2) 0.0130(14) -0.0385(19)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 . 2.0721(17) ?
    Co1 O2 2_655 2.0721(17) ?
    Co1 O4 2_655 2.0805(19) ?
    Co1 O4 . 2.0805(19) ?
    Co1 O3 2_655 2.138(2) ?
    Co1 O3 . 2.138(2) ?
    O1 C1 . 1.254(3) ?
    O2 C1 . 1.254(3) ?
    O3 C5 . 1.225(4) ?
    O4 H4A . 0.85 ?
    O4 H4B . 0.85 ?
    O5 C10 . 1.229(8) ?
    N1 C5 . 1.328(4) ?
    N1 C7 . 1.418(6) ?
    N1 C6 . 1.438(6) ?
    N2 C10 . 1.382(7) ?
    N2 C9 . 1.422(6) ?
    N2 C8 . 1.442(7) ?
    C1 C2 . 1.504(3) ?
    C2 C4 . 1.391(4) ?
    C2 C3 . 1.394(4) ?
    C3 C4 2_656 1.382(4) ?
    C3 H3 . 0.93 ?
    C4 C3 2_656 1.382(4) ?
    C4 H4 . 0.93 ?
    C5 H5 . 0.93 ?
    C6 H6A . 0.96 ?
    C6 H6B . 0.96 ?
    C6 H6C . 0.96 ?
    C7 H7A . 0.96 ?
    C7 H7B . 0.96 ?
    C7 H7C . 0.96 ?
    C8 H8A . 0.96 ?
    C8 H8B . 0.96 ?
    C8 H8C . 0.96 ?
    C9 H9A . 0.96 ?
    C9 H9B . 0.96 ?
    C9 H9C . 0.96 ?
    C10 H10 . 0.93 ?
    O6 H6D . 0.85 ?
    O6 H6E . 0.85 ?
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
    O2 Co1 O2 . 2_655 180.0 ?
    O2 Co1 O4 . 2_655 88.63(7) ?
    O2 Co1 O4 2_655 2_655 91.37(7) ?
    O2 Co1 O4 . . 91.37(7) ?
    O2 Co1 O4 2_655 . 88.63(7) ?
    O4 Co1 O4 2_655 . 180.00(11) ?
    O2 Co1 O3 . 2_655 91.28(9) ?
    O2 Co1 O3 2_655 2_655 88.72(9) ?
    O4 Co1 O3 2_655 2_655 87.64(9) ?
    O4 Co1 O3 . 2_655 92.36(9) ?
    O2 Co1 O3 . . 88.72(9) ?
    O2 Co1 O3 2_655 . 91.28(9) ?
    O4 Co1 O3 2_655 . 92.36(9) ?
    O4 Co1 O3 . . 87.64(9) ?
    O3 Co1 O3 2_655 . 180.00(19) ?
    C1 O2 Co1 . . 131.20(17) ?
    C5 O3 Co1 . . 121.8(2) ?
    Co1 O4 H4A . . 113.3 ?
    Co1 O4 H4B . . 117.1 ?
    H4A O4 H4B . . 117.0 ?
    C5 N1 C7 . . 120.7(4) ?
    C5 N1 C6 . . 120.4(4) ?
    C7 N1 C6 . . 118.9(4) ?
    C10 N2 C9 . . 118.3(5) ?
    C10 N2 C8 . . 122.8(6) ?
    C9 N2 C8 . . 118.8(6) ?
    O2 C1 O1 . . 125.1(2) ?
    O2 C1 C2 . . 116.5(2) ?
    O1 C1 C2 . . 118.4(2) ?
    C4 C2 C3 . . 118.7(2) ?
    C4 C2 C1 . . 121.2(2) ?
    C3 C2 C1 . . 120.1(2) ?
    C4 C3 C2 2_656 . 120.6(2) ?
    C4 C3 H3 2_656 . 119.7 ?
    C2 C3 H3 . . 119.7 ?
    C3 C4 C2 2_656 . 120.7(2) ?
    C3 C4 H4 2_656 . 119.7 ?
    C2 C4 H4 . . 119.7 ?
    O3 C5 N1 . . 123.6(4) ?
    O3 C5 H5 . . 118.2 ?
    N1 C5 H5 . . 118.2 ?
    N1 C6 H6A . . 109.5 ?
    N1 C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    N1 C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 109.5 ?
    N1 C7 H7A . . 109.5 ?
    N1 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    N1 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    N2 C8 H8A . . 109.5 ?
    N2 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    N2 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    N2 C9 H9A . . 109.5 ?
    N2 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    N2 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    O5 C10 N2 . . 119.3(6) ?
    O5 C10 H10 . . 120.3 ?
    N2 C10 H10 . . 120.3 ?
    H6D O6 H6E . . 117.0 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O4 Co1 O2 C1 2_655 . . . 175.3(2) ?
    O4 Co1 O2 C1 . . . . -4.7(2) ?
    O3 Co1 O2 C1 2_655 . . . 87.7(2) ?
    O3 Co1 O2 C1 . . . . -92.3(2) ?
    O2 Co1 O3 C5 . . . . -35.2(3) ?
    O2 Co1 O3 C5 2_655 . . . 144.8(3) ?
    O4 Co1 O3 C5 2_655 . . . 53.4(3) ?
    O4 Co1 O3 C5 . . . . -126.6(3) ?
    Co1 O2 C1 O1 . . . . 1.0(4) ?
    Co1 O2 C1 C2 . . . . -178.49(16) ?
    O2 C1 C2 C4 . . . . 160.0(3) ?
    O1 C1 C2 C4 . . . . -19.6(4) ?
    O2 C1 C2 C3 . . . . -20.8(4) ?
    O1 C1 C2 C3 . . . . 159.7(3) ?
    C4 C2 C3 C4 . . . 2_656 -0.1(4) ?
    C1 C2 C3 C4 . . . 2_656 -179.4(2) ?
    C3 C2 C4 C3 . . . 2_656 0.1(4) ?
    C1 C2 C4 C3 . . . 2_656 179.4(2) ?
    Co1 O3 C5 N1 . . . . 175.2(3) ?
    C7 N1 C5 O3 . . . . 176.7(4) ?
    C6 N1 C5 O3 . . . . -1.0(6) ?
    C9 N2 C10 O5 . . . . 2.2(8) ?
    C8 N2 C10 O5 . . . . -176.4(6) ?
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
    O4 H4A O1 . 0.85 1.90 2.657(3) 147
    O4 H4B O6 2_755 0.85 1.88 2.711(4) 164
    O6 H6D O5 2_666 0.85 1.90 2.738(7) 167
    O6 H6E O1 . 0.85 1.99 2.725(5) 144
