Electronic Supplementary Material for CrystEngComm
This Journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Nirmalendu Chaudhuri'
_publ_contact_author_address     
;
Department of Inorganic Chemistry
Indian Association for the Cultivation of Science
Kolkata
700 032
INDIA
;

_publ_contact_author_email       ICNRC@IACS.RES.IN

_publ_section_title              
;

;
loop_
_publ_author_name
N.Chaudhuri
S.C.Manna
K.Okamoto
E.Zangrando

data_626548-new
_database_code_depnum_ccdc_archive 'CCDC 626548'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
terephthalato-bisaquo-1,2-bis(4-pirydyl)ethane-cobalt(II)
hydrated
;
_chemical_name_common            
;terephthalato-bisaquo-1,2-bis(4-pirydyl)ethane-cobalt(ii)
hydrated
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 Co N2 O6, 2.5(H2 O)'
_chemical_formula_sum            'C20 H25 Co N2 O8.50'
_chemical_formula_weight         488.35

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.459(13)
_cell_length_b                   10.458(7)
_cell_length_c                   13.063(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.552(11)
_cell_angle_gamma                90.00
_cell_volume                     2461(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4448
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       chip
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_T_max  0.862

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40714
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5920
_reflns_number_gt                2425
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  CRYSTALS
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.04 (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+1.7155P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5920
_refine_ls_number_parameters     314
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1632
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 -0.5000 0.5000 0.0329(3) Uani 1 2 d S . .
Co2 Co 0.0000 0.0000 0.0000 0.0316(3) Uani 1 2 d S . .
O1W O 0.4978(2) -0.6272(4) 0.3739(3) 0.0502(11) Uani 1 1 d D . .
H1 H 0.485(3) -0.705(2) 0.366(5) 0.075 Uiso 1 1 d D . .
H2 H 0.467(3) -0.590(5) 0.324(4) 0.075 Uiso 1 1 d D . .
O2W O 0.0237(3) 0.1464(4) 0.1138(3) 0.0583(13) Uani 1 1 d D . .
H22 H 0.053(3) 0.126(6) 0.170(3) 0.087 Uiso 1 1 d D . .
H21 H 0.004(4) 0.217(4) 0.128(5) 0.087 Uiso 1 1 d D . .
O2 O 0.4235(2) -0.3793(4) 0.4077(3) 0.0428(10) Uani 1 1 d . . .
O3 O 0.4121(2) -0.4585(4) 0.2475(3) 0.0562(12) Uani 1 1 d . . .
O4 O 0.08368(19) -0.1156(4) 0.0863(3) 0.0428(10) Uani 1 1 d . . .
O5 O 0.1020(3) -0.0243(5) 0.2443(4) 0.0642(14) Uani 1 1 d . . .
N1 N 0.5892(2) -0.4024(5) 0.4518(4) 0.0412(12) Uani 1 1 d . . .
N2 N 0.9192(2) -0.0745(5) 0.0785(4) 0.0436(13) Uani 1 1 d . . .
C1 C 0.3920(3) -0.3874(6) 0.3118(5) 0.0374(14) Uani 1 1 d . . .
C2 C 0.3242(3) -0.3067(6) 0.2769(5) 0.0378(14) Uani 1 1 d . . .
C3 C 0.2857(3) -0.3103(6) 0.1731(5) 0.0496(17) Uani 1 1 d . . .
H3 H 0.3040 -0.3583 0.1244 0.060 Uiso 1 1 calc R . .
C4 C 0.2196(3) -0.2424(6) 0.1414(5) 0.0483(16) Uani 1 1 d . . .
H4 H 0.1944 -0.2446 0.0716 0.058 Uiso 1 1 calc R . .
C5 C 0.1913(3) -0.1715(6) 0.2134(4) 0.0386(14) Uani 1 1 d . . .
C6 C 0.2295(3) -0.1672(6) 0.3168(5) 0.0473(16) Uani 1 1 d . . .
H6 H 0.2111 -0.1195 0.3656 0.057 Uiso 1 1 calc R . .
C7 C 0.2951(3) -0.2340(6) 0.3472(5) 0.0464(16) Uani 1 1 d . . .
H7 H 0.3205 -0.2302 0.4169 0.056 Uiso 1 1 calc R . .
C8 C 0.1195(3) -0.0992(6) 0.1776(5) 0.0411(15) Uani 1 1 d . . .
C9 C 0.5886(3) -0.2778(6) 0.4334(5) 0.0487(16) Uani 1 1 d . . .
H9 H 0.5485 -0.2307 0.4453 0.058 Uiso 1 1 calc R . .
C10 C 0.6434(3) -0.2134(7) 0.3980(5) 0.0585(19) Uani 1 1 d . . .
H10 H 0.6400 -0.1256 0.3867 0.070 Uiso 1 1 calc R . .
C11 C 0.7038(3) -0.2817(7) 0.3793(5) 0.0528(18) Uani 1 1 d . . .
C12 C 0.7055(3) -0.4101(7) 0.4001(5) 0.061(2) Uani 1 1 d . . .
H12 H 0.7455 -0.4592 0.3904 0.073 Uiso 1 1 calc R . .
C13 C 0.6479(3) -0.4666(7) 0.4355(5) 0.0554(19) Uani 1 1 d . . .
H13 H 0.6502 -0.5541 0.4486 0.066 Uiso 1 1 calc R . .
C14 C 0.7637(3) -0.2189(8) 0.3333(5) 0.066(2) Uani 1 1 d . . .
H14A H 0.7689 -0.1301 0.3550 0.079 Uiso 1 1 calc R . .
H14B H 0.8108 -0.2613 0.3600 0.079 Uiso 1 1 calc R . .
C15 C 0.7454(4) -0.2257(9) 0.2150(6) 0.077(3) Uani 1 1 d . . .
H15A H 0.7360 -0.3141 0.1937 0.093 Uiso 1 1 calc R . .
H15B H 0.7002 -0.1778 0.1885 0.093 Uiso 1 1 calc R . .
C16 C 0.8719(4) 0.0017(7) 0.1124(6) 0.0611(19) Uani 1 1 d . . .
H16 H 0.8768 0.0896 0.1054 0.073 Uiso 1 1 calc R . .
C17 C 0.8153(4) -0.0435(8) 0.1577(7) 0.073(2) Uani 1 1 d . . .
H17 H 0.7842 0.0134 0.1821 0.088 Uiso 1 1 calc R . .
C18 C 0.8057(3) -0.1742(8) 0.1665(5) 0.059(2) Uani 1 1 d . . .
C19 C 0.8542(4) -0.2523(7) 0.1317(5) 0.0599(19) Uani 1 1 d . . .
H19 H 0.8501 -0.3406 0.1367 0.072 Uiso 1 1 calc R . .
C20 C 0.9101(3) -0.1997(7) 0.0886(5) 0.0525(18) Uani 1 1 d . . .
H20 H 0.9427 -0.2549 0.0657 0.063 Uiso 1 1 calc R . .
O5W O 0.5103(4) -0.3888(5) 0.1289(5) 0.066(2) Uani 0.68 1 d P . .
O6W O 0.5661(6) -0.4769(10) 0.1400(8) 0.033(3) Uani 0.32 1 d P . .
O3W O -0.0159(5) 0.3938(7) 0.1239(6) 0.167(4) Uani 1 1 d . . .
O4W O -0.0832(7) 0.4241(14) -0.0701(11) 0.129(5) Uani 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0253(5) 0.0354(7) 0.0380(7) 0.0100(6) 0.0069(5) 0.0069(5)
Co2 0.0234(5) 0.0360(7) 0.0351(6) 0.0068(6) 0.0055(5) 0.0058(5)
O1W 0.057(3) 0.040(3) 0.050(3) 0.007(2) 0.005(2) 0.011(2)
O2W 0.067(3) 0.048(3) 0.050(3) -0.004(2) -0.009(2) 0.017(2)
O2 0.036(2) 0.045(3) 0.045(2) 0.007(2) 0.0019(19) 0.012(2)
O3 0.059(3) 0.061(3) 0.046(3) 0.001(2) 0.005(2) 0.028(2)
O4 0.0323(19) 0.052(3) 0.039(2) 0.007(2) -0.0038(18) 0.0161(19)
O5 0.065(3) 0.065(3) 0.054(3) -0.005(3) -0.005(2) 0.031(2)
N1 0.031(2) 0.046(3) 0.049(3) 0.014(3) 0.014(2) 0.007(2)
N2 0.037(3) 0.044(3) 0.053(3) 0.014(3) 0.018(2) 0.007(2)
C1 0.034(3) 0.036(4) 0.042(4) 0.007(3) 0.009(3) 0.005(3)
C2 0.033(3) 0.036(3) 0.043(3) 0.010(3) 0.005(3) 0.008(3)
C3 0.056(4) 0.051(4) 0.039(4) 0.009(3) 0.003(3) 0.020(3)
C4 0.049(3) 0.055(4) 0.035(4) 0.006(3) -0.005(3) 0.017(3)
C5 0.031(3) 0.039(3) 0.042(3) 0.010(3) 0.001(3) 0.008(3)
C6 0.046(3) 0.047(4) 0.045(4) -0.005(3) 0.002(3) 0.018(3)
C7 0.048(3) 0.047(4) 0.037(4) 0.005(3) -0.008(3) 0.011(3)
C8 0.041(3) 0.040(4) 0.041(4) 0.012(3) 0.006(3) 0.011(3)
C9 0.045(3) 0.043(4) 0.063(4) 0.016(3) 0.022(3) 0.010(3)
C10 0.055(4) 0.051(4) 0.073(5) 0.020(4) 0.023(4) -0.004(3)
C11 0.040(4) 0.072(5) 0.047(4) 0.013(4) 0.012(3) -0.012(3)
C12 0.046(4) 0.066(5) 0.081(5) 0.010(4) 0.035(4) 0.012(3)
C13 0.046(4) 0.053(4) 0.072(5) 0.015(4) 0.025(3) 0.010(3)
C14 0.049(4) 0.089(6) 0.064(5) 0.008(4) 0.019(4) -0.023(4)
C15 0.055(4) 0.115(7) 0.066(5) 0.018(5) 0.022(4) -0.018(5)
C16 0.056(4) 0.055(4) 0.084(5) 0.017(4) 0.041(4) 0.014(4)
C17 0.057(4) 0.081(6) 0.095(6) 0.019(5) 0.046(4) 0.019(4)
C18 0.042(4) 0.086(6) 0.051(4) 0.016(4) 0.016(3) -0.009(4)
C19 0.059(4) 0.061(5) 0.062(5) 0.025(4) 0.018(4) -0.005(4)
C20 0.044(4) 0.051(4) 0.066(5) 0.017(4) 0.019(3) 0.003(3)
O5W 0.111(6) 0.025(3) 0.079(5) 0.005(3) 0.061(5) 0.002(4)
O6W 0.042(6) 0.027(7) 0.028(6) 0.001(5) 0.003(5) -0.007(5)
O3W 0.268(10) 0.101(6) 0.163(7) 0.024(5) 0.116(7) 0.070(6)
O4W 0.109(10) 0.143(13) 0.123(11) -0.021(10) 0.001(8) -0.066(9)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.074(4) 3_646 ?
Co1 O2 2.074(4) . ?
Co1 O1W 2.110(4) . ?
Co1 O1W 2.110(4) 3_646 ?
Co1 N1 2.144(4) 3_646 ?
Co1 N1 2.144(4) . ?
Co2 O4 2.088(4) . ?
Co2 O4 2.088(4) 3 ?
Co2 O2W 2.113(4) 3 ?
Co2 O2W 2.113(4) . ?
Co2 N2 2.133(5) 1_455 ?
Co2 N2 2.133(5) 3_655 ?
O2 C1 1.263(7) . ?
O3 C1 1.237(7) . ?
O4 C8 1.243(7) . ?
O5 C8 1.265(7) . ?
N1 C9 1.325(7) . ?
N1 C13 1.331(7) . ?
N2 C16 1.327(7) . ?
N2 C20 1.331(8) . ?
N2 Co2 2.133(5) 1_655 ?
C1 C2 1.497(7) . ?
C2 C7 1.387(8) . ?
C2 C3 1.389(8) . ?
C3 C4 1.394(8) . ?
C4 C5 1.386(8) . ?
C5 C6 1.382(8) . ?
C5 C8 1.508(8) . ?
C6 C7 1.380(8) . ?
C9 C10 1.376(8) . ?
C10 C11 1.390(9) . ?
C11 C12 1.369(9) . ?
C11 C14 1.518(8) . ?
C12 C13 1.382(8) . ?
C14 C15 1.510(10) . ?
C15 C18 1.496(8) . ?
C16 C17 1.391(9) . ?
C17 C18 1.386(10) . ?
C18 C19 1.362(9) . ?
C19 C20 1.391(8) . ?
O5W O6W 1.366(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O2 180.00(17) 3_646 . ?
O2 Co1 O1W 88.02(17) 3_646 . ?
O2 Co1 O1W 91.98(17) . . ?
O2 Co1 O1W 91.98(17) 3_646 3_646 ?
O2 Co1 O1W 88.02(17) . 3_646 ?
O1W Co1 O1W 180.0(2) . 3_646 ?
O2 Co1 N1 90.52(17) 3_646 3_646 ?
O2 Co1 N1 89.48(17) . 3_646 ?
O1W Co1 N1 92.48(18) . 3_646 ?
O1W Co1 N1 87.52(18) 3_646 3_646 ?
O2 Co1 N1 89.48(17) 3_646 . ?
O2 Co1 N1 90.52(17) . . ?
O1W Co1 N1 87.52(18) . . ?
O1W Co1 N1 92.48(18) 3_646 . ?
N1 Co1 N1 180.0 3_646 . ?
O4 Co2 O4 180.0(3) . 3 ?
O4 Co2 O2W 88.63(17) . 3 ?
O4 Co2 O2W 91.37(17) 3 3 ?
O4 Co2 O2W 91.37(17) . . ?
O4 Co2 O2W 88.63(17) 3 . ?
O2W Co2 O2W 180.0(2) 3 . ?
O4 Co2 N2 92.39(17) . 1_455 ?
O4 Co2 N2 87.61(17) 3 1_455 ?
O2W Co2 N2 90.8(2) 3 1_455 ?
O2W Co2 N2 89.2(2) . 1_455 ?
O4 Co2 N2 87.61(17) . 3_655 ?
O4 Co2 N2 92.39(17) 3 3_655 ?
O2W Co2 N2 89.2(2) 3 3_655 ?
O2W Co2 N2 90.8(2) . 3_655 ?
N2 Co2 N2 180.00(15) 1_455 3_655 ?
C1 O2 Co1 130.1(4) . . ?
C8 O4 Co2 128.0(4) . . ?
C9 N1 C13 116.2(5) . . ?
C9 N1 Co1 123.0(4) . . ?
C13 N1 Co1 120.7(4) . . ?
C16 N2 C20 116.8(5) . . ?
C16 N2 Co2 121.4(4) . 1_655 ?
C20 N2 Co2 121.6(4) . 1_655 ?
O3 C1 O2 124.9(5) . . ?
O3 C1 C2 119.1(6) . . ?
O2 C1 C2 116.0(5) . . ?
C7 C2 C3 118.2(5) . . ?
C7 C2 C1 121.8(5) . . ?
C3 C2 C1 119.9(5) . . ?
C2 C3 C4 120.3(6) . . ?
C5 C4 C3 120.4(6) . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 C8 120.9(5) . . ?
C4 C5 C8 119.5(5) . . ?
C7 C6 C5 119.6(6) . . ?
C6 C7 C2 122.0(6) . . ?
O4 C8 O5 125.6(6) . . ?
O4 C8 C5 118.5(6) . . ?
O5 C8 C5 115.8(6) . . ?
N1 C9 C10 124.4(6) . . ?
C9 C10 C11 118.9(6) . . ?
C12 C11 C10 117.0(5) . . ?
C12 C11 C14 121.0(6) . . ?
C10 C11 C14 121.9(6) . . ?
C11 C12 C13 120.0(6) . . ?
N1 C13 C12 123.4(6) . . ?
C15 C14 C11 111.4(6) . . ?
C18 C15 C14 113.2(6) . . ?
N2 C16 C17 123.2(7) . . ?
C18 C17 C16 119.5(7) . . ?
C19 C18 C17 117.3(6) . . ?
C19 C18 C15 122.0(7) . . ?
C17 C18 C15 120.7(7) . . ?
C18 C19 C20 119.8(7) . . ?
N2 C20 C19 123.4(6) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Co1 O2 C1 64(100) 3_646 . . . ?
O1W Co1 O2 C1 -1.2(5) . . . . ?
O1W Co1 O2 C1 178.8(5) 3_646 . . . ?
N1 Co1 O2 C1 -93.7(5) 3_646 . . . ?
N1 Co1 O2 C1 86.3(5) . . . . ?
O4 Co2 O4 C8 100(100) 3 . . . ?
O2W Co2 O4 C8 -169.4(5) 3 . . . ?
O2W Co2 O4 C8 10.6(5) . . . . ?
N2 Co2 O4 C8 -78.7(5) 1_455 . . . ?
N2 Co2 O4 C8 101.3(5) 3_655 . . . ?
O2 Co1 N1 C9 -145.0(5) 3_646 . . . ?
O2 Co1 N1 C9 35.0(5) . . . . ?
O1W Co1 N1 C9 127.0(5) . . . . ?
O1W Co1 N1 C9 -53.0(5) 3_646 . . . ?
N1 Co1 N1 C9 -11(34) 3_646 . . . ?
O2 Co1 N1 C13 37.2(5) 3_646 . . . ?
O2 Co1 N1 C13 -142.8(5) . . . . ?
O1W Co1 N1 C13 -50.8(5) . . . . ?
O1W Co1 N1 C13 129.2(5) 3_646 . . . ?
N1 Co1 N1 C13 171(36) 3_646 . . . ?
Co1 O2 C1 O3 -15.0(9) . . . . ?
Co1 O2 C1 C2 162.8(4) . . . . ?
O3 C1 C2 C7 174.0(6) . . . . ?
O2 C1 C2 C7 -3.9(8) . . . . ?
O3 C1 C2 C3 -1.4(9) . . . . ?
O2 C1 C2 C3 -179.4(6) . . . . ?
C7 C2 C3 C4 0.0(9) . . . . ?
C1 C2 C3 C4 175.6(6) . . . . ?
C2 C3 C4 C5 -0.7(10) . . . . ?
C3 C4 C5 C6 0.9(9) . . . . ?
C3 C4 C5 C8 -179.7(6) . . . . ?
C4 C5 C6 C7 -0.4(9) . . . . ?
C8 C5 C6 C7 -179.8(6) . . . . ?
C5 C6 C7 C2 -0.3(10) . . . . ?
C3 C2 C7 C6 0.5(9) . . . . ?
C1 C2 C7 C6 -175.0(6) . . . . ?
Co2 O4 C8 O5 16.0(9) . . . . ?
Co2 O4 C8 C5 -162.4(4) . . . . ?
C6 C5 C8 O4 -173.4(6) . . . . ?
C4 C5 C8 O4 7.2(9) . . . . ?
C6 C5 C8 O5 8.0(9) . . . . ?
C4 C5 C8 O5 -171.4(6) . . . . ?
C13 N1 C9 C10 0.9(10) . . . . ?
Co1 N1 C9 C10 -177.0(5) . . . . ?
N1 C9 C10 C11 0.2(11) . . . . ?
C9 C10 C11 C12 -1.4(10) . . . . ?
C9 C10 C11 C14 175.8(6) . . . . ?
C10 C11 C12 C13 1.5(11) . . . . ?
C14 C11 C12 C13 -175.7(6) . . . . ?
C9 N1 C13 C12 -0.8(10) . . . . ?
Co1 N1 C13 C12 177.1(5) . . . . ?
C11 C12 C13 N1 -0.4(11) . . . . ?
C12 C11 C14 C15 87.1(9) . . . . ?
C10 C11 C14 C15 -90.1(9) . . . . ?
C11 C14 C15 C18 -175.5(7) . . . . ?
C20 N2 C16 C17 0.7(11) . . . . ?
Co2 N2 C16 C17 175.7(6) 1_655 . . . ?
N2 C16 C17 C18 -1.7(13) . . . . ?
C16 C17 C18 C19 1.6(12) . . . . ?
C16 C17 C18 C15 179.9(7) . . . . ?
C14 C15 C18 C19 100.6(9) . . . . ?
C14 C15 C18 C17 -77.7(10) . . . . ?
C17 C18 C19 C20 -0.7(11) . . . . ?
C15 C18 C19 C20 -179.0(7) . . . . ?
C16 N2 C20 C19 0.3(10) . . . . ?
Co2 N2 C20 C19 -174.7(5) 1_655 . . . ?
C18 C19 C20 N2 -0.3(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.430
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.430
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.069


###

data_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 626549'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
terephthalato-bisaquo-1,2-bis(4-pyridyl)ethane-cobalt(II)
glycolethylene solvated
;
_chemical_name_common            
;
terephthalato-bisaquo-1,2-bis(4-pyridyl)ethane-cobalt(ii)
glycolethylene solvated
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 Co N2 O6, C2 H6 O2'
_chemical_formula_sum            'C22 H26 Co N2 O8'
_chemical_formula_weight         505.38

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.887(4)
_cell_length_b                   10.574(4)
_cell_length_c                   11.876(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.79(2)
_cell_angle_gamma                90.00
_cell_volume                     2334.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            orange-pink
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_T_max  0.7775
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mok\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9500
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         29.60
_reflns_number_total             3196
_reflns_number_gt                2071
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Xpress'
_computing_cell_refinement       'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_data_reduction        'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.05 (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3196
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.7500 0.2500 0.5000 0.04215(14) Uani 1 2 d S . .
O1W O 0.76899(11) 0.11476(19) 0.3847(2) 0.0664(5) Uani 1 1 d . . .
H1A H 0.7620(18) 0.040(4) 0.380(3) 0.100 Uiso 1 1 d . . .
H1B H 0.793(2) 0.145(4) 0.355(4) 0.100 Uiso 1 1 d . . .
N1 N 0.83397(10) 0.17439(19) 0.65412(18) 0.0522(5) Uani 1 1 d . . .
C1 C 0.84245(12) 0.0499(2) 0.6721(2) 0.0581(6) Uani 1 1 d . . .
H1 H 0.8093 -0.0038 0.6186 0.070 Uiso 1 1 calc R . .
C2 C 0.89766(14) -0.0028(3) 0.7657(3) 0.0689(7) Uani 1 1 d . . .
H2 H 0.9011 -0.0902 0.7747 0.083 Uiso 1 1 calc R . .
C3 C 0.94799(14) 0.0741(3) 0.8460(3) 0.0738(8) Uani 1 1 d . . .
C4 C 0.93815(15) 0.2040(4) 0.8284(3) 0.0777(9) Uani 1 1 d . . .
H4 H 0.9700 0.2600 0.8813 0.093 Uiso 1 1 calc R . .
C5 C 0.88145(15) 0.2489(3) 0.7328(3) 0.0660(7) Uani 1 1 d . . .
H5 H 0.8760 0.3360 0.7225 0.079 Uiso 1 1 calc R . .
C6 C 1.01031(16) 0.0188(4) 0.9497(3) 0.0958(12) Uani 1 1 d . . .
H6A H 1.0291 -0.0542 0.9211 0.115 Uiso 1 1 calc R . .
H6B H 1.0485 0.0812 0.9771 0.115 Uiso 1 1 calc R . .
O1 O 0.67511(8) 0.12507(15) 0.52360(15) 0.0512(4) Uani 1 1 d . . .
O2 O 0.64694(9) 0.21107(18) 0.67321(17) 0.0606(5) Uani 1 1 d . . .
C7 C 0.63525(10) 0.1391(2) 0.5839(2) 0.0454(5) Uani 1 1 d . . .
C8 C 0.56523(10) 0.0643(2) 0.5417(2) 0.0437(5) Uani 1 1 d . . .
C9 C 0.51631(12) 0.0780(2) 0.5995(2) 0.0504(5) Uani 1 1 d . . .
H9 H 0.5273 0.1303 0.6665 0.060 Uiso 1 1 calc R . .
C10 C 0.54880(11) -0.0145(2) 0.4416(2) 0.0503(5) Uani 1 1 d . . .
H10 H 0.5815 -0.0245 0.4024 0.060 Uiso 1 1 calc R . .
C11 C 0.7763(2) 0.2423(3) 0.9695(4) 0.0950(11) Uani 1 1 d . . .
H11A H 0.7790 0.3195 0.9271 0.114 Uiso 1 1 calc R . .
H11B H 0.8236 0.2250 1.0284 0.114 Uiso 1 1 calc R . .
O3 O 0.75352(16) 0.1383(2) 0.8850(2) 0.1071(9) Uani 1 1 d . . .
H3 H 0.7134 0.1533 0.8357 0.161 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co 0.0354(2) 0.0443(2) 0.0460(2) -0.00041(19) 0.01349(15) -0.00603(15)
O1W 0.0813(13) 0.0520(11) 0.0826(14) -0.0121(10) 0.0497(11) -0.0155(9)
N1 0.0433(9) 0.0550(12) 0.0519(11) 0.0045(9) 0.0091(8) -0.0076(8)
C1 0.0507(13) 0.0582(15) 0.0590(15) 0.0062(12) 0.0116(10) -0.0072(10)
C2 0.0637(15) 0.0685(17) 0.0699(18) 0.0228(14) 0.0180(13) 0.0024(12)
C3 0.0543(14) 0.102(2) 0.0549(16) 0.0256(15) 0.0070(11) -0.0060(13)
C4 0.0656(17) 0.092(2) 0.0567(17) 0.0043(15) -0.0014(13) -0.0201(15)
C5 0.0604(15) 0.0635(15) 0.0595(15) 0.0008(13) 0.0032(11) -0.0147(12)
C6 0.0588(16) 0.145(3) 0.073(2) 0.045(2) 0.0111(14) 0.0048(19)
O1 0.0431(8) 0.0536(9) 0.0607(10) -0.0039(8) 0.0231(7) -0.0109(6)
O2 0.0605(10) 0.0631(10) 0.0631(11) -0.0161(9) 0.0281(8) -0.0203(8)
C7 0.0395(10) 0.0459(11) 0.0512(12) 0.0038(10) 0.0164(8) -0.0047(8)
C8 0.0403(10) 0.0432(11) 0.0479(12) 0.0013(9) 0.0161(8) -0.0068(8)
C9 0.0506(11) 0.0540(13) 0.0500(13) -0.0070(10) 0.0221(10) -0.0102(10)
C10 0.0438(11) 0.0574(14) 0.0555(13) -0.0054(11) 0.0249(9) -0.0100(9)
C11 0.108(3) 0.084(2) 0.087(3) 0.024(2) 0.027(2) 0.0192(19)
O3 0.172(2) 0.0575(13) 0.0721(15) -0.0064(11) 0.0197(15) 0.0258(14)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O1 2.0828(15) 7_656 ?
Co O1 2.0828(15) . ?
Co O1W 2.105(2) 7_656 ?
Co O1W 2.105(2) . ?
Co N1 2.147(2) 7_656 ?
Co N1 2.147(2) . ?
N1 C5 1.326(3) . ?
N1 C1 1.334(3) . ?
C1 C2 1.373(4) . ?
C2 C3 1.377(4) . ?
C3 C4 1.393(5) . ?
C3 C6 1.520(4) . ?
C4 C5 1.371(4) . ?
C6 C6 1.450(6) 5_757 ?
O1 C7 1.251(3) . ?
O2 C7 1.258(3) . ?
C7 C8 1.524(3) . ?
C8 C9 1.383(3) . ?
C8 C10 1.392(3) . ?
C9 C10 1.384(3) 5_656 ?
C10 C9 1.384(3) 5_656 ?
C11 O3 1.449(4) . ?
C11 C11 1.478(8) 7_657 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co O1 180.00(8) 7_656 . ?
O1 Co O1W 87.63(7) 7_656 7_656 ?
O1 Co O1W 92.37(7) . 7_656 ?
O1 Co O1W 92.37(7) 7_656 . ?
O1 Co O1W 87.63(7) . . ?
O1W Co O1W 180.0 7_656 . ?
O1 Co N1 91.50(7) 7_656 7_656 ?
O1 Co N1 88.50(7) . 7_656 ?
O1W Co N1 92.11(9) 7_656 7_656 ?
O1W Co N1 87.89(9) . 7_656 ?
O1 Co N1 88.50(7) 7_656 . ?
O1 Co N1 91.50(7) . . ?
O1W Co N1 87.89(9) 7_656 . ?
O1W Co N1 92.11(9) . . ?
N1 Co N1 180.0 7_656 . ?
C5 N1 C1 117.1(2) . . ?
C5 N1 Co 121.54(18) . . ?
C1 N1 Co 121.31(16) . . ?
N1 C1 C2 123.3(2) . . ?
C1 C2 C3 119.8(3) . . ?
C2 C3 C4 116.7(2) . . ?
C2 C3 C6 121.2(3) . . ?
C4 C3 C6 122.1(3) . . ?
C5 C4 C3 119.8(3) . . ?
N1 C5 C4 123.2(3) . . ?
C6 C6 C3 112.7(3) 5_757 . ?
C7 O1 Co 129.05(15) . . ?
O1 C7 O2 126.1(2) . . ?
O1 C7 C8 116.1(2) . . ?
O2 C7 C8 117.74(19) . . ?
C9 C8 C10 119.56(19) . . ?
C9 C8 C7 120.3(2) . . ?
C10 C8 C7 120.13(19) . . ?
C8 C9 C10 120.6(2) . 5_656 ?
C9 C10 C8 119.8(2) 5_656 . ?
O3 C11 C11 108.7(5) . 7_657 ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co N1 C5 42.0(2) 7_656 . . . ?
O1 Co N1 C5 -138.0(2) . . . . ?
O1W Co N1 C5 -45.7(2) 7_656 . . . ?
O1W Co N1 C5 134.3(2) . . . . ?
N1 Co N1 C5 -129(100) 7_656 . . . ?
O1 Co N1 C1 -135.10(19) 7_656 . . . ?
O1 Co N1 C1 44.90(19) . . . . ?
O1W Co N1 C1 137.2(2) 7_656 . . . ?
O1W Co N1 C1 -42.8(2) . . . . ?
N1 Co N1 C1 54(100) 7_656 . . . ?
C5 N1 C1 C2 -0.9(4) . . . . ?
Co N1 C1 C2 176.3(2) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
C1 C2 C3 C6 -179.2(3) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C6 C3 C4 C5 179.4(3) . . . . ?
C1 N1 C5 C4 1.0(4) . . . . ?
Co N1 C5 C4 -176.2(3) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C2 C3 C6 C6 -79.8(6) . . . 5_757 ?
C4 C3 C6 C6 99.2(5) . . . 5_757 ?
O1 Co O1 C7 -51(100) 7_656 . . . ?
O1W Co O1 C7 2.0(2) 7_656 . . . ?
O1W Co O1 C7 -178.0(2) . . . . ?
N1 Co O1 C7 -90.1(2) 7_656 . . . ?
N1 Co O1 C7 89.9(2) . . . . ?
Co O1 C7 O2 -25.1(3) . . . . ?
Co O1 C7 C8 153.04(15) . . . . ?
O1 C7 C8 C9 -177.2(2) . . . . ?
O2 C7 C8 C9 1.1(3) . . . . ?
O1 C7 C8 C10 0.2(3) . . . . ?
O2 C7 C8 C10 178.5(2) . . . . ?
C10 C8 C9 C10 -0.2(4) . . . 5_656 ?
C7 C8 C9 C10 177.2(2) . . . 5_656 ?
C9 C8 C10 C9 0.2(4) . . . 5_656 ?
C7 C8 C10 C9 -177.2(2) . . . 5_656 ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        29.60
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.052