##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2006-12-15
_journal_date_accepted     2007-01-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      3
_journal_page_first     m695
_journal_page_last     m697
_journal_paper_category     EM
_journal_coeditor_code     BT2228
_publ_contact_author_name     'Professor LeRoy Peterson, Jr.'
_publ_contact_author_address
;
Chemistry Department
Francis Marion University
Florence, South Carolina, 29501
USA
;
_publ_contact_author_email     lpeterson@fmarion.edu
_publ_contact_author_fax     '843 661 4616'
_publ_contact_author_phone     '843 661 1454'
_publ_section_title
;\
Poly[diaqua(μ₄-3-fluorophthalato-κ⁴O:O:O':\
O'')cadmium(II)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Rishmawi, Diana'
;
Chemistry Department
Francis Marion University
Florence, South Carolina 29501
USA
;
    'Lewis, Katie'
;
Chemistry Department
Francis Marion University
Florence, South Carolina 29501
USA
;
    'Smith, Mark D.'
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
    'Peterson Jr, LeRoy'
;
Chemistry Department
Francis Marion University
Florence, South Carolina 29501
USA
;
    'Loye, Hans-Conrad zur'
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
data_I
_chemical_name_systematic
;
Poly[diaqua(μ₄-3-fluorophthalato-κ⁴O:O:O':O'')cadmium(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C8 H7 Cd F O6'
_chemical_formula_sum     'C8 H7 Cd F O6'
_chemical_formula_iupac     '[Cd (C8 H3 F O4) (H2 O)2]'
_chemical_formula_weight     330.54
_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     6.9460(5)
_cell_length_b     7.2330(5)
_cell_length_c     10.8199(8)
_cell_angle_alpha     103.2170(10)
_cell_angle_beta     93.3510(10)
_cell_angle_gamma     115.0660(10)
_cell_volume     471.86(6)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3703
_cell_measurement_theta_min     3.239
_cell_measurement_theta_max     26.375
_cell_measurement_temperature     294(2)
_exptl_crystal_description     'irregular cleavage fragment'
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.36
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     2.326
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     320
_exptl_absorpt_coefficient_mu     2.341
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2003)'
_exptl_absorpt_correction_T_min     0.8824
_exptl_absorpt_correction_T_max     1.0000
_exptl_special_details
;
;
_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 SMART APEX CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4370
_diffrn_reflns_av_R_equivalents     0.0123
_diffrn_reflns_av_sigmaI/netI     0.0169
_diffrn_reflns_theta_min     1.96
_diffrn_reflns_theta_max     26.38
_diffrn_reflns_theta_full     26.38
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Six restraints used for water molecule O-H distances (SHELX SADI).
 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     1927
_reflns_number_gt     1893
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0172
_refine_ls_R_factor_gt     0.0168
_refine_ls_wR_factor_gt     0.0412
_refine_ls_wR_factor_ref     0.0418
_refine_ls_goodness_of_fit_ref     1.113
_refine_ls_restrained_S_all     1.111
_refine_ls_number_reflns     1927
_refine_ls_number_parameters     161
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0169P)²+0.4118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.510
_refine_diff_density_min     -0.395
_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'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0171 0.0103
                         '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-NT (Bruker, 2003)'
_computing_cell_refinement     'SAINT-Plus-NT (Bruker, 2003)'
_computing_data_reduction     'SAINT-Plus-NT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL and DIAMOND (Brandenburg, 2005)'
_computing_publication_material     'SHELXTL (Sheldrick, 2000)'
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 0.23811(2) 0.69249(2) 0.449609(14) 0.02314(6) Uani d . 1 . .
    C C1 0.7361(4) 0.4582(3) 0.0973(2) 0.0250(4) Uani d . 1 . .
    C C2 0.7182(3) 0.5602(3) 0.21721(19) 0.0196(4) Uani d . 1 . .
    C C3 0.7369(3) 0.7660(3) 0.2355(2) 0.0197(4) Uani d . 1 . .
    C C4 0.7725(4) 0.8579(4) 0.1337(2) 0.0267(5) Uani d . 1 . .
    H H4 0.7851 0.9944 0.1457 0.032 Uiso calc R 1 . .
    C C5 0.7892(4) 0.7487(4) 0.0149(2) 0.0310(5) Uani d . 1 . .
    H H5 0.8124 0.8119 -0.0522 0.037 Uiso calc R 1 . .
    C C6 0.7716(4) 0.5462(4) -0.0042(2) 0.0304(5) Uani d . 1 . .
    H H6 0.7834 0.4717 -0.0833 0.036 Uiso calc R 1 . .
    C C7 0.6893(3) 0.4510(3) 0.3228(2) 0.0204(4) Uani d . 1 . .
    C C8 0.7081(3) 0.8865(3) 0.3602(2) 0.0205(4) Uani d . 1 . .
    O O1 0.5135(3) 0.2983(3) 0.31762(17) 0.0322(4) Uani d . 1 . .
    O O2 0.8514(2) 0.5188(2) 0.41002(14) 0.0246(3) Uani d . 1 . .
    O O3 0.5836(3) 0.7846(3) 0.42525(15) 0.0295(3) Uani d . 1 . .
    O O4 0.8109(3) 1.0858(2) 0.38932(16) 0.0316(4) Uani d . 1 . .
    O O5 0.1602(3) 0.3772(3) 0.30211(17) 0.0293(4) Uani d D 1 . .
    H H5A 0.067(4) 0.293(4) 0.323(3) 0.035(8) Uiso d D 1 . .
    H H5B 0.254(5) 0.350(6) 0.309(4) 0.072(13) Uiso d D 1 . .
    O O6 0.2474(3) 0.8679(3) 0.2925(2) 0.0384(4) Uani d D 1 . .
    H H6A 0.144(4) 0.859(6) 0.256(3) 0.069(13) Uiso d D 1 . .
    H H6B 0.319(6) 0.986(4) 0.300(5) 0.096(16) Uiso d D 1 . .
    F F1 0.7185(3) 0.2598(2) 0.07806(15) 0.0438(4) Uani d . 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
    Cd1 0.02516(10) 0.02000(9) 0.02341(9) 0.00799(7) 0.01087(6) 0.00721(6)
    C1 0.0274(11) 0.0225(11) 0.0257(11) 0.0131(9) 0.0043(9) 0.0042(9)
    C2 0.0176(9) 0.0200(10) 0.0204(10) 0.0072(8) 0.0016(8) 0.0067(8)
    C3 0.0190(9) 0.0185(10) 0.0205(10) 0.0069(8) 0.0042(8) 0.0064(8)
    C4 0.0316(12) 0.0219(10) 0.0267(11) 0.0099(9) 0.0058(9) 0.0108(9)
    C5 0.0368(13) 0.0335(12) 0.0219(11) 0.0118(10) 0.0085(9) 0.0138(9)
    C6 0.0337(12) 0.0369(13) 0.0204(10) 0.0165(10) 0.0078(9) 0.0059(9)
    C7 0.0232(10) 0.0201(10) 0.0222(10) 0.0124(8) 0.0077(8) 0.0075(8)
    C8 0.0192(9) 0.0227(10) 0.0214(10) 0.0105(8) 0.0038(8) 0.0071(8)
    O1 0.0263(8) 0.0264(8) 0.0439(10) 0.0071(7) 0.0092(7) 0.0185(7)
    O2 0.0252(8) 0.0296(8) 0.0224(7) 0.0136(7) 0.0034(6) 0.0108(6)
    O3 0.0267(8) 0.0320(9) 0.0308(8) 0.0110(7) 0.0139(7) 0.0127(7)
    O4 0.0426(10) 0.0194(8) 0.0311(9) 0.0118(7) 0.0178(7) 0.0054(7)
    O5 0.0251(9) 0.0271(9) 0.0322(9) 0.0093(7) 0.0097(7) 0.0054(7)
    O6 0.0334(10) 0.0294(10) 0.0473(11) 0.0065(8) -0.0002(8) 0.0187(8)
    F1 0.0700(11) 0.0318(8) 0.0387(8) 0.0322(8) 0.0125(8) 0.0072(7)
_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 O2 2_666 2.3226(15) Yes
    Cd1 O2 1_455 2.3951(15) Yes
    Cd1 O3 . 2.2518(16) Yes
    Cd1 O4 2_676 2.2312(16) Yes
    Cd1 O5 . 2.2866(17) Yes
    Cd1 O6 . 2.3308(19) Yes
    C1 F1 . 1.353(2) ?
    C1 C6 . 1.375(3) ?
    C1 C2 . 1.379(3) ?
    C2 C3 . 1.404(3) ?
    C2 C7 . 1.508(3) ?
    C3 C4 . 1.394(3) ?
    C3 C8 . 1.504(3) ?
    C4 C5 . 1.387(3) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.382(3) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 O1 . 1.239(3) ?
    C7 O2 . 1.263(3) ?
    C8 O3 . 1.247(3) ?
    C8 O4 . 1.257(3) ?
    O2 Cd1 2_666 2.3226(15) ?
    O2 Cd1 1_655 2.3952(15) ?
    O4 Cd1 2_676 2.2312(15) ?
    O5 H5A . 0.765(18) ?
    O5 H5B . 0.758(19) ?
    O6 H6A . 0.767(19) ?
    O6 H6B . 0.764(19) ?
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 Cd1 O2 2_666 1_455 75.64(6) Yes
    O2 Cd1 O6 2_666 . 167.55(6) Yes
    O3 Cd1 O2 . 2_666 109.30(6) Yes
    O3 Cd1 O2 . 1_455 161.87(6) Yes
    O3 Cd1 O5 . . 85.61(6) Yes
    O3 Cd1 O6 . . 82.16(7) Yes
    O4 Cd1 O2 2_676 2_666 81.61(6) Yes
    O4 Cd1 O2 2_676 1_455 82.27(6) Yes
    O4 Cd1 O3 2_676 . 115.46(6) Yes
    O4 Cd1 O5 2_676 . 157.03(6) Yes
    O4 Cd1 O6 2_676 . 98.11(7) Yes
    O5 Cd1 O2 . 2_666 82.75(6) Yes
    O5 Cd1 O2 . 1_455 77.62(6) Yes
    O5 Cd1 O6 . . 93.58(7) Yes
    O6 Cd1 O2 . 1_455 91.96(6) Yes
    F1 C1 C6 . . 117.8(2) ?
    F1 C1 C2 . . 118.20(19) ?
    C6 C1 C2 . . 124.0(2) ?
    C1 C2 C3 . . 117.46(19) ?
    C1 C2 C7 . . 119.10(18) ?
    C3 C2 C7 . . 123.39(18) ?
    C4 C3 C2 . . 119.47(19) ?
    C4 C3 C8 . . 118.71(19) ?
    C2 C3 C8 . . 121.75(18) ?
    C5 C4 C3 . . 120.9(2) ?
    C5 C4 H4 . . 119.6 ?
    C3 C4 H4 . . 119.6 ?
    C6 C5 C4 . . 120.2(2) ?
    C6 C5 H5 . . 119.9 ?
    C4 C5 H5 . . 119.9 ?
    C1 C6 C5 . . 118.0(2) ?
    C1 C6 H6 . . 121.0 ?
    C5 C6 H6 . . 121.0 ?
    O1 C7 O2 . . 123.89(19) ?
    O1 C7 C2 . . 119.16(19) ?
    O2 C7 C2 . . 116.91(18) ?
    O3 C8 O4 . . 125.0(2) ?
    O3 C8 C3 . . 118.70(19) ?
    O4 C8 C3 . . 116.31(18) ?
    C7 O2 Cd1 . 2_666 108.62(13) ?
    C7 O2 Cd1 . 1_655 142.24(14) ?
    Cd1 O2 Cd1 2_666 1_655 104.36(5) ?
    C8 O3 Cd1 . . 136.06(14) ?
    C8 O4 Cd1 . 2_676 124.39(14) ?
    Cd1 O5 H5A . . 105(2) ?
    Cd1 O5 H5B . . 110(3) ?
    H5A O5 H5B . . 106(4) ?
    Cd1 O6 H6A . . 122(3) ?
    Cd1 O6 H6B . . 126(4) ?
    H6A O6 H6B . . 97(4) ?
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
    F1 C1 C2 C3 . . . . 180.00(19) ?
    C6 C1 C2 C3 . . . . 0.2(3) ?
    F1 C1 C2 C7 . . . . 2.5(3) ?
    C6 C1 C2 C7 . . . . -177.3(2) ?
    C1 C2 C3 C4 . . . . -0.1(3) ?
    C7 C2 C3 C4 . . . . 177.30(19) ?
    C1 C2 C3 C8 . . . . 176.66(19) ?
    C7 C2 C3 C8 . . . . -6.0(3) ?
    C2 C3 C4 C5 . . . . 0.1(3) ?
    C8 C3 C4 C5 . . . . -176.8(2) ?
    C3 C4 C5 C6 . . . . -0.2(4) ?
    F1 C1 C6 C5 . . . . 179.9(2) ?
    C2 C1 C6 C5 . . . . -0.4(4) ?
    C4 C5 C6 C1 . . . . 0.4(4) ?
    C1 C2 C7 O1 . . . . -72.7(3) ?
    C3 C2 C7 O1 . . . . 110.0(2) ?
    C1 C2 C7 O2 . . . . 105.1(2) ?
    C3 C2 C7 O2 . . . . -72.2(3) ?
    C4 C3 C8 O3 . . . . 146.5(2) ?
    C2 C3 C8 O3 . . . . -30.2(3) ?
    C4 C3 C8 O4 . . . . -32.3(3) ?
    C2 C3 C8 O4 . . . . 151.0(2) ?
    O1 C7 O2 Cd1 . . . 2_666 0.9(3) ?
    C2 C7 O2 Cd1 . . . 2_666 -176.76(14) ?
    O1 C7 O2 Cd1 . . . 1_655 150.52(18) ?
    C2 C7 O2 Cd1 . . . 1_655 -27.2(3) ?
    O4 C8 O3 Cd1 . . . . 81.5(3) ?
    C3 C8 O3 Cd1 . . . . -97.2(2) ?
    O4 Cd1 O3 C8 2_676 . . . -93.2(2) ?
    O5 Cd1 O3 C8 . . . . 96.3(2) ?
    O2 Cd1 O3 C8 2_666 . . . 177.1(2) ?
    O6 Cd1 O3 C8 . . . . 2.1(2) ?
    O2 Cd1 O3 C8 1_455 . . . 74.1(3) ?
    O3 C8 O4 Cd1 . . . 2_676 -8.7(3) ?
    C3 C8 O4 Cd1 . . . 2_676 169.98(13) ?
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
    O5 H5A O4 1_445 0.765(18) 2.076(19) 2.840(2) 175(3)
    O5 H5B O1 . 0.758(19) 1.994(19) 2.749(2) 175(4)
    O6 H6B O1 1_565 0.764(19) 2.040(19) 2.804(2) 179(5)
