##############################################################################
###                                                                        ###
###        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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2005-09-06
_journal_date_accepted     2005-09-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue     11
_journal_page_first     m2209
_journal_page_last     m2211
_journal_paper_category     EM
_journal_coeditor_code     BR6215
_publ_contact_author_name     'Ji-Chun Cui'
_publ_contact_author_address
;
      Department of Chemistry
      Liaocheng University
      Liaocheng 252059
      P. R. China
;
_publ_contact_author_email     lcu-clw@163.com
_publ_contact_author_phone     '86 635 8230602'
_publ_section_title
;
The triclinic polymorph of catena-poly[[diaquacobalt(II)]-μ-
{μ-mellitato-κ²O¹:O⁴-bis[pentaaquacobalt(II)]}-
κ⁴O²,O³:O⁵,O⁶] hexahydrate]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Ji-Chun Cui' ?
;
Department of Chemistry
Liaocheng University
Liaocheng 252059
People's Republic of China
;
data_II
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-poly[[diaquacobalt(II)]-μ-
{μ-mellitato-κ²O¹:O⁴-bis[pentaaquacobalt(II)]}-
κ⁴O²,O³:O⁵,O⁶] hexahydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H24 Co3 O24, 6H2 O'
_chemical_formula_sum     'C12 H36 Co3 O30'
_chemical_formula_iupac     '[Co3 (C12 O12) (H2 O)12], 6H2 O'
_chemical_formula_weight     837.20
_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     8.4910(17)
_cell_length_b     9.6550(19)
_cell_length_c     10.812(2)
_cell_angle_alpha     70.66(3)
_cell_angle_beta     67.36(3)
_cell_angle_gamma     72.18(3)
_cell_volume     755.5(3)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     989
_cell_measurement_theta_min     3.3
_cell_measurement_theta_max     26.7
_cell_measurement_temperature     291(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.2
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.840
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     429
_exptl_absorpt_coefficient_mu     1.743
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.698
_exptl_absorpt_correction_T_max     0.723
_exptl_special_details
;
;
_diffrn_ambient_temperature     291(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 SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4119
_diffrn_reflns_av_R_equivalents     0.0173
_diffrn_reflns_av_sigmaI/netI     0.0299
_diffrn_reflns_theta_min     2.10
_diffrn_reflns_theta_max     27.50
_diffrn_reflns_theta_full     27.50
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     1
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     ?
_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     3435
_reflns_number_gt     3034
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0316
_refine_ls_R_factor_gt     0.0266
_refine_ls_wR_factor_gt     0.0753
_refine_ls_wR_factor_ref     0.0802
_refine_ls_goodness_of_fit_ref     0.976
_refine_ls_restrained_S_all     0.976
_refine_ls_number_reflns     3435
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
      'calc w = 1/[σ²(Fo²)+(0.049P)²+0.4002P] 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     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.432
_refine_diff_density_min     -0.406
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.0067(16)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     SMART
_computing_data_reduction     'SAINT (Bruker, 1998)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1998)'
_computing_publication_material     SHELXTL
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
    Co1 0.5000 0.0000 1.0000 0.01794(11) Uani d S 1 . . Co
    Co2 0.34720(3) 0.24878(3) 0.42170(2) 0.01937(10) Uani d . 1 . . Co
    O1 0.28345(17) 0.04854(17) 1.16329(14) 0.0250(3) Uani d . 1 . . O
    O2 0.0187(2) 0.1831(2) 1.23759(18) 0.0393(4) Uani d . 1 . . O
    O3 0.38586(17) 0.17210(16) 0.86311(15) 0.0262(3) Uani d . 1 . . O
    O4 0.16647(18) 0.33925(15) 0.80109(14) 0.0244(3) Uani d . 1 . . O
    O5 0.25542(16) 0.11501(15) 0.63073(12) 0.0201(3) Uani d . 1 . . O
    O6 -0.0281(2) 0.1780(2) 0.65570(16) 0.0432(5) Uani d . 1 . . O
    C1 0.1262(2) 0.0976(2) 1.16628(17) 0.0180(3) Uani d . 1 . . C
    C2 0.0635(2) 0.04587(18) 1.07862(16) 0.0140(3) Uani d . 1 . . C
    C3 0.1144(2) 0.09931(18) 0.93500(16) 0.0147(3) Uani d . 1 . . C
    C4 0.0508(2) 0.05364(19) 0.85640(16) 0.0149(3) Uani d . 1 . . C
    C5 0.2310(2) 0.21247(19) 0.86072(17) 0.0167(3) Uani d . 1 . . C
    C6 0.0959(2) 0.1200(2) 0.70176(17) 0.0179(3) Uani d . 1 . . C
    O7 0.41451(19) -0.17185(17) 0.97466(15) 0.0298(3) Uani d . 1 . . O
    O8 0.4220(2) 0.05917(17) 0.34532(15) 0.0297(3) Uani d . 1 . . O
    O9 0.60327(19) 0.20535(18) 0.42938(16) 0.0317(3) Uani d . 1 . . O
    O10 0.10663(19) 0.30449(18) 0.39011(14) 0.0289(3) Uani d . 1 . . O
    O11 0.2893(3) 0.42570(17) 0.50883(16) 0.0395(4) Uani d . 1 . . O
    O12 0.44107(19) 0.37460(17) 0.21820(15) 0.0308(3) Uani d . 1 . . O
    O13 0.2298(2) 0.57568(18) -0.14138(18) 0.0378(4) Uani d . 1 . . O
    O14 -0.2133(2) 0.39773(19) -0.11067(17) 0.0373(4) Uani d . 1 . . O
    O15 0.6435(2) 0.29519(18) -0.36427(16) 0.0336(3) Uani d . 1 . . O
    H7A 0.4932 -0.2170 0.9156 0.050 Uiso d . 1 . . H
    H7B 0.3435 -0.2272 1.0317 0.050 Uiso d . 1 . . H
    H8A 0.3782 0.0538 0.2888 0.050 Uiso d . 1 . . H
    H8B 0.5275 0.0122 0.3300 0.050 Uiso d . 1 . . H
    H9B 0.6127 0.2309 0.4937 0.050 Uiso d . 1 . . H
    H10A 0.0423 0.2678 0.4700 0.050 Uiso d . 1 . . H
    H10B 0.0800 0.2705 0.3392 0.050 Uiso d . 1 . . H
    H11A 0.2392 0.4191 0.5947 0.050 Uiso d . 1 . . H
    H11B 0.3255 0.5066 0.4633 0.050 Uiso d . 1 . . H
    H12A 0.5353 0.3991 0.2050 0.050 Uiso d . 1 . . H
    H12B 0.3651 0.4459 0.1902 0.050 Uiso d . 1 . . H
    H13A 0.1612 0.6448 -0.1796 0.050 Uiso d . 1 . . H
    H13B 0.2190 0.5006 -0.1597 0.050 Uiso d . 1 . . H
    H14A -0.1063 0.3914 -0.1587 0.050 Uiso d . 1 . . H
    H14B -0.2092 0.4046 -0.0356 0.050 Uiso d . 1 . . H
    H15A 0.5649 0.2689 -0.2887 0.050 Uiso d . 1 . . H
    H15B 0.7330 0.2401 -0.3426 0.050 Uiso d . 1 . . H
    H9A 0.6569 0.1155 0.4518 0.050 Uiso d . 1 . . H
_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 O1 2_657 2.0588(15) ?
    Co1 O1 . 2.0588(16) yes
    Co1 O3 . 2.0930(16) yes
    Co1 O3 2_657 2.0931(16) ?
    Co1 O7 2_657 2.1322(15) ?
    Co1 O7 . 2.1322(15) yes
    Co2 O11 . 2.0596(16) yes
    Co2 O10 . 2.0788(15) yes
    Co2 O8 . 2.0790(15) yes
    Co2 O12 . 2.1034(17) yes
    Co2 O9 . 2.1138(16) yes
    Co2 O5 . 2.1702(15) yes
    O1 C1 . 1.264(2) ?
    O2 C1 . 1.236(2) ?
    O3 C5 . 1.260(2) ?
    O4 C5 . 1.246(2) ?
    O5 C6 . 1.269(2) ?
    O6 C6 . 1.237(2) ?
    C1 C2 . 1.515(2) ?
    C2 C3 . 1.398(2) ?
    C2 C4 2_557 1.399(2) ?
    C3 C4 . 1.398(2) ?
    C3 C5 . 1.513(2) ?
    C4 C2 2_557 1.399(2) ?
    C4 C6 . 1.517(2) ?
    O7 H7A . 0.8499 ?
    O7 H7B . 0.8494 ?
    O8 H8A . 0.8495 ?
    O8 H8B . 0.8497 ?
    O9 H9B . 0.8489 ?
    O9 H9A . 0.8496 ?
    O10 H10A . 0.8499 ?
    O10 H10B . 0.8495 ?
    O11 H11A . 0.8491 ?
    O11 H11B . 0.8499 ?
    O12 H12A . 0.8495 ?
    O12 H12B . 0.8497 ?
    O13 H13A . 0.8492 ?
    O13 H13B . 0.8499 ?
    O14 H14A . 0.8501 ?
    O14 H14B . 0.8500 ?
    O15 H15A . 0.8509 ?
    O15 H15B . 0.8502 ?
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
    O1 Co1 O1 2_657 . 180.0 ?
    O1 Co1 O3 2_657 . 90.06(6) ?
    O1 Co1 O3 . . 89.94(6) ?
    O1 Co1 O3 2_657 2_657 89.94(6) ?
    O1 Co1 O3 . 2_657 90.06(6) ?
    O3 Co1 O3 . 2_657 180.0 ?
    O1 Co1 O7 2_657 2_657 95.35(6) ?
    O1 Co1 O7 . 2_657 84.65(6) ?
    O3 Co1 O7 . 2_657 85.54(6) ?
    O3 Co1 O7 2_657 2_657 94.46(6) ?
    O1 Co1 O7 2_657 . 84.65(6) ?
    O1 Co1 O7 . . 95.35(6) ?
    O3 Co1 O7 . . 94.46(6) ?
    O3 Co1 O7 2_657 . 85.54(6) ?
    O7 Co1 O7 2_657 . 180.0 ?
    O11 Co2 O10 . . 93.33(8) ?
    O11 Co2 O8 . . 174.37(7) ?
    O10 Co2 O8 . . 91.67(7) ?
    O11 Co2 O12 . . 94.18(7) ?
    O10 Co2 O12 . . 86.79(7) ?
    O8 Co2 O12 . . 88.70(7) ?
    O11 Co2 O9 . . 87.61(8) ?
    O10 Co2 O9 . . 173.30(6) ?
    O8 Co2 O9 . . 87.73(7) ?
    O12 Co2 O9 . . 86.52(7) ?
    O11 Co2 O5 . . 86.69(6) ?
    O10 Co2 O5 . . 94.09(6) ?
    O8 Co2 O5 . . 90.36(6) ?
    O12 Co2 O5 . . 178.73(5) ?
    O9 Co2 O5 . . 92.59(6) ?
    C1 O1 Co1 . . 128.71(12) ?
    C5 O3 Co1 . . 130.99(12) ?
    C6 O5 Co2 . . 124.30(12) ?
    O2 C1 O1 . . 124.62(17) ?
    O2 C1 C2 . . 117.44(16) ?
    O1 C1 C2 . . 117.92(15) ?
    C3 C2 C4 . 2_557 119.91(15) ?
    C3 C2 C1 . . 120.95(15) ?
    C4 C2 C1 2_557 . 119.12(14) ?
    C2 C3 C4 . . 120.04(15) ?
    C2 C3 C5 . . 121.83(15) ?
    C4 C3 C5 . . 118.07(14) ?
    C3 C4 C2 . 2_557 120.05(15) ?
    C3 C4 C6 . . 120.00(15) ?
    C2 C4 C6 2_557 . 119.82(15) ?
    O4 C5 O3 . . 124.74(17) ?
    O4 C5 C3 . . 117.30(15) ?
    O3 C5 C3 . . 117.96(15) ?
    O6 C6 O5 . . 125.27(16) ?
    O6 C6 C4 . . 116.47(16) ?
    O5 C6 C4 . . 118.24(15) ?
    Co1 O7 H7A . . 111.7 ?
    Co1 O7 H7B . . 130.7 ?
    H7A O7 H7B . . 111.2 ?
    Co2 O8 H8A . . 121.2 ?
    Co2 O8 H8B . . 118.6 ?
    H8A O8 H8B . . 111.4 ?
    Co2 O9 H9B . . 115.7 ?
    Co2 O9 H9A . . 120.0 ?
    H9B O9 H9A . . 93.7 ?
    Co2 O10 H10A . . 101.4 ?
    Co2 O10 H10B . . 126.2 ?
    H10A O10 H10B . . 101.6 ?
    Co2 O11 H11A . . 122.5 ?
    Co2 O11 H11B . . 122.1 ?
    H11A O11 H11B . . 114.9 ?
    Co2 O12 H12A . . 111.1 ?
    Co2 O12 H12B . . 114.7 ?
    H12A O12 H12B . . 114.8 ?
    H13A O13 H13B . . 99.8 ?
    H14A O14 H14B . . 100.1 ?
    H15A O15 H15B . . 99.2 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _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
    O7 H7A O12 . . 2_656 0.85 2.24 2.992(2) 147 yes
    O7 H7B O14 . . 2_556 0.85 2.03 2.839(2) 159 yes
    O8 H8A O1 . . 1_554 0.85 1.85 2.694(2) 178 yes
    O8 H8B O5 . . 2_656 0.85 1.99 2.799(2) 159 yes
    O9 H9A O5 . . 2_656 0.85 2.47 3.144(2) 137 yes
    O9 H9B O15 . . 1_556 0.85 1.96 2.810(2) 177 yes
    O10 H10A O6 . . 1_555 0.85 1.84 2.655(2) 160 yes
    O10 H10B O2 . . 1_554 0.85 1.88 2.723(2) 176 yes
    O11 H11A O4 . . 1_555 0.85 2.01 2.832(2) 162 yes
    O11 H11B O15 . . 2_665 0.85 1.90 2.738(2) 168 yes
    O12 H12A O13 . . 2_665 0.85 1.91 2.738(2) 165 yes
    O12 H12B O14 . . 2_565 0.85 1.87 2.713(2) 174 yes
    O13 H13A O2 . . 2_566 0.85 2.00 2.835(2) 170 yes
    O13 H13B O4 . . 1_554 0.85 1.95 2.799(2) 174 yes
    O14 H14A O4 . . 1_554 0.85 2.11 2.916(2) 157 yes
    O14 H14B O13 . . 2_565 0.85 1.92 2.768(2) 173 yes
    O15 H15A O3 . . 1_554 0.85 1.95 2.785(2) 166 yes
    O15 H15B O6 . . 1_654 0.85 1.93 2.734(2) 158 yes
