##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# 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     2008-08-16
_journal_date_accepted     2008-09-15
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue     11
_journal_page_first     m1450
_journal_page_last     m1450
_journal_paper_category     QM
_journal_coeditor_code     KJ2097
_publ_contact_author
;
Miguel Angel Harvey
Universidad Nacional de la Patagonia, Sede Trelew,
9100 Trelew, Chubut, Argentina
and CenPat, CONICET,
9120 Puerto Madryn, Chubut, Argentina
;
_publ_contact_author_email     'unharvey@cenpat.edu.ar'
_publ_contact_author_fax     '54-2965-450272'
_publ_contact_author_phone     '54-2965-451024'
_publ_section_title
;\
Di-μ-acetato-\
κ³O,O':O;κ³O:O,O'-\
bis[(acetato-κ²O,O')(1,10-phenanthroline-\
κ²N,N')cadmium(II)]
;
loop_
    _publ_author_name
    _publ_author_address
    "Miguel Angel Harvey"
;
Universidad Nacional de la Patagonia, Sede Trelew,
9100 Trelew, Chubut, Argentina
and CenPat, CONICET,
9120 Puerto Madryn, Chubut, Argentina
;
    "Sergio Baggio"
;
Universidad Nacional de la Patagonia, Sede Puerto Madryn,
and CenPat, CONICET,
9120 Puerto Madryn, Chubut, Argentina
;
    "María Teresa Garland"
;
Departamento de Física,
Facultad de Ciencias Físicas y Matemáticas,
Universidad de Chile and CIMAT,
Casilla 487-3,
Santiago de Chile, Chile
;
    "Ricardo Baggio"
;
Departamento de Física,
Comisión Nacional de Energía Atómica,
Buenos Aires, Argentina
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Di-μ-acetato-
κ³O,O':O;κ³O:O,O'-
bis[(acetato-κ²O,O')(1,10-phenanthroline-
κ²N,N')cadmium(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C32 H28 Cd2 N4 O8'
_chemical_formula_sum     'C32 H28 Cd2 N4 O8'
_chemical_formula_iupac     '[Cd2 (C2 H3 O2)4 (C12 H8 N2)2]'
_chemical_formula_weight     821.40
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     ' P b c a '
_symmetry_space_group_name_Hall     ' -P 2ac 2ab '
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     8.4422(7)
_cell_length_b     15.6384(13)
_cell_length_c     22.2195(18)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2933.5(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     11288
_cell_measurement_theta_min     2.65
_cell_measurement_theta_max     27.76
_cell_measurement_temperature     150(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.40
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.860
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1632
_exptl_absorpt_coefficient_mu     1.511
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2001)'
_exptl_absorpt_correction_T_min     0.50
_exptl_absorpt_correction_T_max     0.74
_diffrn_ambient_temperature     170(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 scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     22676
_diffrn_reflns_av_R_equivalents     0.0197
_diffrn_reflns_av_sigmaI/netI     0.0125
_diffrn_reflns_theta_min     1.83
_diffrn_reflns_theta_max     27.89
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.951
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     20
_diffrn_reflns_limit_l_min     -28
_diffrn_reflns_limit_l_max     27
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_reflns_number_total     3331
_reflns_number_gt     3062
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0263
_refine_ls_R_factor_gt     0.0240
_refine_ls_wR_factor_gt     0.0623
_refine_ls_wR_factor_ref     0.0640
_refine_ls_goodness_of_fit_ref     1.060
_refine_ls_restrained_S_all     1.060
_refine_ls_number_reflns     3331
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0401P)²+1.4472P] 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     0.003
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.578
_refine_diff_density_min     -0.401
_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'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2001)'
_computing_cell_refinement     'SAINT (Bruker, 2001)'
_computing_data_reduction     'SAINT (Bruker, 2001)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                             'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
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
    Cd Cd1 1.020491(17) 0.537614(8) 0.417981(6) 0.01764(7) Uani d . 1 . .
    N N1 0.88137(18) 0.41531(9) 0.38716(7) 0.0202(3) Uani d . 1 . .
    N N2 1.02282(19) 0.52821(10) 0.31067(8) 0.0216(4) Uani d . 1 . .
    C C1 0.8037(2) 0.36453(13) 0.42461(9) 0.0235(4) Uani d . 1 . .
    H H1 0.8129 0.3746 0.4666 0.028 Uiso calc R 1 . .
    C C2 0.7084(2) 0.29656(12) 0.40510(9) 0.0254(4) Uani d . 1 . .
    H H2 0.6519 0.2626 0.4333 0.030 Uiso calc R 1 . .
    C C3 0.6983(2) 0.28003(12) 0.34466(9) 0.0262(4) Uani d . 1 . .
    H H3 0.6364 0.2334 0.3305 0.031 Uiso calc R 1 . .
    C C4 0.7800(2) 0.33252(12) 0.30367(9) 0.0239(4) Uani d . 1 . .
    C C5 0.7738(2) 0.32032(14) 0.23972(9) 0.0302(4) Uani d . 1 . .
    H H5 0.7160 0.2734 0.2238 0.036 Uiso calc R 1 . .
    C C6 0.8487(3) 0.37424(14) 0.20153(9) 0.0312(5) Uani d . 1 . .
    H H6 0.8441 0.3641 0.1594 0.037 Uiso calc R 1 . .
    C C7 0.9354(2) 0.44695(13) 0.22400(9) 0.0256(4) Uani d . 1 . .
    C C8 1.0118(2) 0.50644(16) 0.18593(10) 0.0294(5) Uani d . 1 . .
    H H8 1.0089 0.4993 0.1435 0.035 Uiso calc R 1 . .
    C C9 1.0896(3) 0.57412(14) 0.21075(9) 0.0308(4) Uani d . 1 . .
    H H9 1.1416 0.6147 0.1858 0.037 Uiso calc R 1 . .
    C C10 1.0919(2) 0.58316(13) 0.27331(9) 0.0273(4) Uani d . 1 . .
    H H10 1.1455 0.6310 0.2900 0.033 Uiso calc R 1 . .
    C C11 0.9455(2) 0.46042(11) 0.28630(9) 0.0209(4) Uani d . 1 . .
    C C12 0.8686(2) 0.40117(11) 0.32713(8) 0.0199(4) Uani d . 1 . .
    C C13 1.2479(2) 0.66285(12) 0.41072(8) 0.0207(4) Uani d . 1 . .
    C C23 1.3877(3) 0.72303(14) 0.40927(9) 0.0286(4) Uani d . 1 . .
    H H23A 1.3759 0.7629 0.3755 0.043 Uiso calc R 1 . .
    H H23B 1.4855 0.6901 0.4043 0.043 Uiso calc R 1 . .
    H H23C 1.3923 0.7552 0.4471 0.043 Uiso calc R 1 . .
    O O13 1.27330(18) 0.58473(9) 0.42176(6) 0.0282(3) Uani d . 1 . .
    O O23 1.11146(17) 0.69086(10) 0.40168(8) 0.0354(3) Uani d . 1 . .
    C C14 0.7547(2) 0.58393(11) 0.48087(8) 0.0192(3) Uani d . 1 . .
    C C24 0.6115(2) 0.59980(13) 0.51958(9) 0.0252(4) Uani d . 1 . .
    H H24A 0.6170 0.6576 0.5365 0.038 Uiso calc R 1 . .
    H H24B 0.6088 0.5579 0.5523 0.038 Uiso calc R 1 . .
    H H24C 0.5155 0.5943 0.4951 0.038 Uiso calc R 1 . .
    O O14 0.88527(15) 0.56447(8) 0.50710(6) 0.0229(3) Uani d . 1 . .
    O O24 0.74741(18) 0.59082(9) 0.42510(6) 0.0247(3) Uani d . 1 . .
_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
    Cd1 O13 . 2.2594(15) y
    Cd1 O14 . 2.3239(13) y
    Cd1 N1 . 2.3466(15) y
    Cd1 N2 . 2.3890(18) y
    Cd1 O14 5_766 2.4398(13) y
    Cd1 O24 . 2.4561(15) y
    Cd1 O23 . 2.5425(16) y
    N1 C1 . 1.324(2) ?
    N1 C12 . 1.356(2) ?
    N2 C10 . 1.329(3) ?
    N2 C11 . 1.358(2) ?
    C1 C2 . 1.402(3) ?
    C1 H1 . 0.9500 ?
    C2 C3 . 1.370(3) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.407(3) ?
    C3 H3 . 0.9500 ?
    C4 C12 . 1.409(3) ?
    C4 C5 . 1.435(3) ?
    C5 C6 . 1.353(3) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.442(3) ?
    C6 H6 . 0.9500 ?
    C7 C11 . 1.403(3) ?
    C7 C8 . 1.413(3) ?
    C8 C9 . 1.362(3) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.397(3) ?
    C9 H9 . 0.9500 ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.450(3) ?
    C13 O23 . 1.248(2) ?
    C13 O13 . 1.265(2) ?
    C13 C23 . 1.510(3) ?
    C23 H23A . 0.9800 ?
    C23 H23B . 0.9800 ?
    C23 H23C . 0.9800 ?
    C14 O24 . 1.246(2) ?
    C14 O14 . 1.283(2) ?
    C14 C24 . 1.504(2) ?
    C24 H24A . 0.9800 ?
    C24 H24B . 0.9800 ?
    C24 H24C . 0.9800 ?
    O14 Cd1 5_766 2.4398(13) ?
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
    O13 Cd1 O14 . . 111.92(5) ?
    O13 Cd1 N1 . . 138.54(5) ?
    O14 Cd1 N1 . . 98.64(5) ?
    O13 Cd1 N2 . . 92.83(5) ?
    O14 Cd1 N2 . . 149.95(5) ?
    N1 Cd1 N2 . . 70.28(5) ?
    O13 Cd1 O14 . 5_766 83.11(5) ?
    O14 Cd1 O14 . 5_766 72.37(5) ?
    N1 Cd1 O14 . 5_766 80.16(5) ?
    N2 Cd1 O14 . 5_766 129.64(5) ?
    O13 Cd1 O24 . . 140.70(6) ?
    O14 Cd1 O24 . . 54.75(4) ?
    N1 Cd1 O24 . . 79.93(5) ?
    N2 Cd1 O24 . . 95.33(5) ?
    O14 Cd1 O24 5_766 . 118.94(4) ?
    O13 Cd1 O23 . . 54.03(5) ?
    O14 Cd1 O23 . . 95.70(5) ?
    N1 Cd1 O23 . . 151.38(5) ?
    N2 Cd1 O23 . . 85.03(6) ?
    O14 Cd1 O23 5_766 . 127.99(5) ?
    O24 Cd1 O23 . . 88.47(5) ?
    C1 N1 C12 . . 118.75(16) ?
    C1 N1 Cd1 . . 123.59(13) ?
    C12 N1 Cd1 . . 117.36(12) ?
    C10 N2 C11 . . 117.80(18) ?
    C10 N2 Cd1 . . 125.95(13) ?
    C11 N2 Cd1 . . 116.25(13) ?
    N1 C1 C2 . . 123.00(18) ?
    N1 C1 H1 . . 118.5 ?
    C2 C1 H1 . . 118.5 ?
    C3 C2 C1 . . 118.82(18) ?
    C3 C2 H2 . . 120.6 ?
    C1 C2 H2 . . 120.6 ?
    C2 C3 C4 . . 119.59(18) ?
    C2 C3 H3 . . 120.2 ?
    C4 C3 H3 . . 120.2 ?
    C3 C4 C12 . . 117.74(17) ?
    C3 C4 C5 . . 123.09(18) ?
    C12 C4 C5 . . 119.15(18) ?
    C6 C5 C4 . . 121.43(19) ?
    C6 C5 H5 . . 119.3 ?
    C4 C5 H5 . . 119.3 ?
    C5 C6 C7 . . 120.77(18) ?
    C5 C6 H6 . . 119.6 ?
    C7 C6 H6 . . 119.6 ?
    C11 C7 C8 . . 117.7(2) ?
    C11 C7 C6 . . 119.41(19) ?
    C8 C7 C6 . . 122.93(19) ?
    C9 C8 C7 . . 119.28(19) ?
    C9 C8 H8 . . 120.4 ?
    C7 C8 H8 . . 120.4 ?
    C8 C9 C10 . . 119.21(19) ?
    C8 C9 H9 . . 120.4 ?
    C10 C9 H9 . . 120.4 ?
    N2 C10 C9 . . 123.3(2) ?
    N2 C10 H10 . . 118.3 ?
    C9 C10 H10 . . 118.3 ?
    N2 C11 C7 . . 122.70(19) ?
    N2 C11 C12 . . 117.68(18) ?
    C7 C11 C12 . . 119.61(17) ?
    N1 C12 C4 . . 122.03(17) ?
    N1 C12 C11 . . 118.39(16) ?
    C4 C12 C11 . . 119.55(17) ?
    O23 C13 O13 . . 121.80(18) ?
    O23 C13 C23 . . 119.94(18) ?
    O13 C13 C23 . . 118.26(18) ?
    O23 C13 Cd1 . . 67.36(11) ?
    O13 C13 Cd1 . . 54.44(10) ?
    C23 C13 Cd1 . . 172.67(14) ?
    C13 C23 H23A . . 109.5 ?
    C13 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    C13 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 109.5 ?
    C13 O13 Cd1 . . 98.47(12) ?
    C13 O23 Cd1 . . 85.70(12) ?
    O24 C14 O14 . . 120.99(17) ?
    O24 C14 C24 . . 120.98(17) ?
    O14 C14 C24 . . 118.02(16) ?
    O24 C14 Cd1 . . 63.65(10) ?
    O14 C14 Cd1 . . 57.71(9) ?
    C24 C14 Cd1 . . 173.24(13) ?
    C14 C24 H24A . . 109.5 ?
    C14 C24 H24B . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    C14 C24 H24C . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    C14 O14 Cd1 . . 94.46(10) ?
    C14 O14 Cd1 . 5_766 138.16(11) ?
    Cd1 O14 Cd1 . 5_766 107.63(5) ?
    C14 O24 Cd1 . . 89.32(11) ?
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
    C24 H24B O13 5_766 0.98 2.51 3.313(2) 139
