##############################################################################
###                                                                        ###
###        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/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[zinc(II)-bis[μ-2-(2,4-dichlorophenoxy)acetato]]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H10 Cl4 O6 Zn'
_chemical_formula_sum     'C16 H10 Cl4 O6 Zn'
_chemical_formula_iupac     '[Zn (C8 H5 Cl2 O3)2]'
_chemical_formula_weight     505.43
_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     4.7322(10)
_cell_length_b     10.459(2)
_cell_length_c     18.979(4)
_cell_angle_alpha     79.340(2)
_cell_angle_beta     89.838(2)
_cell_angle_gamma     82.847(3)
_cell_volume     915.8(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2642
_cell_measurement_theta_min     2.45
_cell_measurement_theta_max     27.73
_cell_measurement_temperature     296(2)
_exptl_crystal_description     Needle
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.56
_exptl_crystal_size_mid     0.21
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.833
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     504
_exptl_absorpt_coefficient_mu     1.956
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.617
_exptl_absorpt_correction_T_max     0.731
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(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 APEXII CCD diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4737
_diffrn_reflns_av_R_equivalents     0.0212
_diffrn_reflns_av_sigmaI/netI     0.0392
_diffrn_reflns_theta_min     2.00
_diffrn_reflns_theta_max     25.20
_diffrn_reflns_theta_full     25.20
_diffrn_measured_fraction_theta_max     0.983
_diffrn_measured_fraction_theta_full     0.983
_diffrn_reflns_limit_h_min     -5
_diffrn_reflns_limit_h_max     5
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     21
_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 >
σ(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     3255
_reflns_number_gt     2849
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0351
_refine_ls_R_factor_gt     0.0298
_refine_ls_wR_factor_gt     0.0865
_refine_ls_wR_factor_ref     0.0911
_refine_ls_goodness_of_fit_ref     0.935
_refine_ls_restrained_S_all     0.935
_refine_ls_number_reflns     3255
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0663P)²+0.0000P] 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     0.024
_refine_ls_shift/su_mean     0.004
_refine_diff_density_max     0.341
_refine_diff_density_min     -0.390
_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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     'SAINT (Bruker, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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
    Zn Zn1 0.66929(6) 0.53465(3) 0.409892(14) 0.02622(12) Uani d . 1 . .
    Cl Cl2 0.46808(18) 1.18539(7) 0.33205(4) 0.0500(2) Uani d . 1 . .
    Cl Cl3 -0.18417(19) 1.02366(8) 0.14274(4) 0.0538(2) Uani d . 1 . .
    O O1 0.5602(4) 0.69621(17) 0.44411(10) 0.0354(4) Uani d . 1 . .
    C C2 0.2487(7) 0.8626(2) 0.48725(14) 0.0368(6) Uani d . 1 . .
    H H2A 0.0425 0.8686 0.4858 0.044 Uiso calc R 1 . .
    H H2B 0.3034 0.8854 0.5321 0.044 Uiso calc R 1 . .
    C C1 0.3707(5) 0.7213(2) 0.48733(13) 0.0283(5) Uani d . 1 . .
    O O2 0.3338(4) 0.95654(17) 0.43021(10) 0.0381(4) Uani d . 1 . .
    C C8 0.2572(6) 1.0724(2) 0.31164(15) 0.0344(6) Uani d . 1 . .
    C C3 0.2031(6) 0.9673(2) 0.36461(14) 0.0336(6) Uani d . 1 . .
    C C7 0.1426(6) 1.0904(3) 0.24305(15) 0.0374(6) Uani d . 1 . .
    H H7 0.1846 1.1593 0.2077 0.045 Uiso calc R 1 . .
    C C4 0.0218(6) 0.8825(3) 0.34807(15) 0.0370(6) Uani d . 1 . .
    H H4 -0.0198 0.8129 0.3830 0.044 Uiso calc R 1 . .
    C C6 -0.0369(6) 1.0027(3) 0.22834(15) 0.0381(6) Uani d . 1 . .
    C C5 -0.0982(6) 0.9003(3) 0.27995(16) 0.0409(7) Uani d . 1 . .
    H H5 -0.2199 0.8429 0.2693 0.049 Uiso calc R 1 . .
    O O5 0.4663(4) 0.5250(2) 0.32238(10) 0.0379(4) Uani d . 1 . .
    C C9 0.2002(5) 0.5268(2) 0.32394(13) 0.0285(5) Uani d . 1 . .
    C C10 0.0513(6) 0.4985(3) 0.25952(14) 0.0365(6) Uani d . 1 . .
    H H10A -0.0637 0.4283 0.2752 0.044 Uiso calc R 1 . .
    H H10B -0.0762 0.5759 0.2383 0.044 Uiso calc R 1 . .
    O O6 0.2391(4) 0.46218(19) 0.20660(10) 0.0394(5) Uani d . 1 . .
    C C11 0.3544(6) 0.5571(3) 0.16035(14) 0.0335(6) Uani d . 1 . .
    C C12 0.5536(6) 0.5123(3) 0.11352(14) 0.0371(6) Uani d . 1 . .
    C C14 0.6058(7) 0.7315(3) 0.05874(16) 0.0440(7) Uani d . 1 . .
    C C15 0.4104(7) 0.7786(3) 0.10480(18) 0.0481(7) Uani d . 1 . .
    H H15 0.3623 0.8684 0.1018 0.058 Uiso calc R 1 . .
    C C13 0.6794(7) 0.5995(3) 0.06313(15) 0.0457(7) Uani d . 1 . .
    H H13 0.8135 0.5685 0.0323 0.055 Uiso calc R 1 . .
    C C16 0.2865(7) 0.6908(3) 0.15540(17) 0.0452(7) Uani d . 1 . .
    H H16 0.1552 0.7224 0.1866 0.054 Uiso calc R 1 . .
    Cl Cl5 0.6472(2) 0.34585(8) 0.11910(5) 0.0616(3) Uani d . 1 . .
    Cl Cl4 0.7620(2) 0.84005(10) -0.00545(5) 0.0660(3) Uani d . 1 . .
    O O7 0.0604(4) 0.54895(18) 0.37772(9) 0.0331(4) Uani d . 1 . .
    O O8 0.2660(4) 0.64018(18) 0.53311(11) 0.0449(5) 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
    Zn1 O1 . 1.9315(18) ?
    Zn1 O8 2_666 1.9335(18) ?
    Zn1 O5 . 1.9458(18) ?
    Zn1 O7 1_655 1.9622(18) ?
    Cl2 C8 . 1.735(3) ?
    Cl3 C6 . 1.735(3) ?
    O1 C1 . 1.250(3) ?
    C2 O2 . 1.415(3) ?
    C2 C1 . 1.518(3) ?
    C2 H2A . 0.97 ?
    C2 H2B . 0.97 ?
    C1 O8 . 1.245(3) ?
    O2 C3 . 1.372(3) ?
    C8 C3 . 1.395(4) ?
    C8 C7 . 1.383(4) ?
    C3 C4 . 1.383(4) ?
    C7 C6 . 1.389(4) ?
    C7 H7 . 0.93 ?
    C4 C5 . 1.385(4) ?
    C4 H4 . 0.93 ?
    C6 C5 . 1.371(4) ?
    C5 H5 . 0.93 ?
    O5 C9 . 1.258(3) ?
    C9 O7 . 1.256(3) ?
    C9 C10 . 1.507(3) ?
    C10 O6 . 1.412(3) ?
    C10 H10A . 0.97 ?
    C10 H10B . 0.97 ?
    O6 C11 . 1.365(3) ?
    C11 C16 . 1.382(4) ?
    C11 C12 . 1.392(4) ?
    C12 C13 . 1.382(4) ?
    C12 Cl5 . 1.726(3) ?
    C14 C13 . 1.369(4) ?
    C14 C15 . 1.380(5) ?
    C14 Cl4 . 1.735(3) ?
    C15 C16 . 1.383(4) ?
    C15 H15 . 0.93 ?
    C13 H13 . 0.93 ?
    C16 H16 . 0.93 ?
    O7 Zn1 1_455 1.9622(17) ?
    O8 Zn1 2_666 1.9335(18) ?
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 Zn1 O8 . 2_666 126.97(8) ?
    O1 Zn1 O5 . . 113.18(8) ?
    O8 Zn1 O5 2_666 . 107.88(9) ?
    O1 Zn1 O7 . 1_655 103.55(8) ?
    O8 Zn1 O7 2_666 1_655 98.21(8) ?
    O5 Zn1 O7 . 1_655 103.04(7) ?
    C1 O1 Zn1 . . 128.96(17) ?
    O2 C2 C1 . . 115.7(2) ?
    O2 C2 H2A . . 108.4 ?
    C1 C2 H2A . . 108.4 ?
    O2 C2 H2B . . 108.4 ?
    C1 C2 H2B . . 108.4 ?
    H2A C2 H2B . . 107.4 ?
    O8 C1 O1 . . 126.4(2) ?
    O8 C1 C2 . . 113.8(2) ?
    O1 C1 C2 . . 119.8(2) ?
    C3 O2 C2 . . 117.3(2) ?
    C3 C8 C7 . . 121.6(2) ?
    C3 C8 Cl2 . . 119.6(2) ?
    C7 C8 Cl2 . . 118.8(2) ?
    O2 C3 C8 . . 116.8(2) ?
    O2 C3 C4 . . 124.7(2) ?
    C8 C3 C4 . . 118.5(3) ?
    C8 C7 C6 . . 118.2(3) ?
    C8 C7 H7 . . 120.9 ?
    C6 C7 H7 . . 120.9 ?
    C3 C4 C5 . . 120.6(3) ?
    C3 C4 H4 . . 119.7 ?
    C5 C4 H4 . . 119.7 ?
    C5 C6 C7 . . 121.3(3) ?
    C5 C6 Cl3 . . 119.7(2) ?
    C7 C6 Cl3 . . 119.0(2) ?
    C6 C5 C4 . . 119.8(3) ?
    C6 C5 H5 . . 120.1 ?
    C4 C5 H5 . . 120.1 ?
    C9 O5 Zn1 . . 118.61(16) ?
    O7 C9 O5 . . 121.7(2) ?
    O7 C9 C10 . . 120.3(2) ?
    O5 C9 C10 . . 118.0(2) ?
    O6 C10 C9 . . 113.7(2) ?
    O6 C10 H10A . . 108.8 ?
    C9 C10 H10A . . 108.8 ?
    O6 C10 H10B . . 108.8 ?
    C9 C10 H10B . . 108.8 ?
    H10A C10 H10B . . 107.7 ?
    C11 O6 C10 . . 119.4(2) ?
    O6 C11 C16 . . 125.9(2) ?
    O6 C11 C12 . . 115.7(2) ?
    C16 C11 C12 . . 118.4(3) ?
    C13 C12 C11 . . 120.8(3) ?
    C13 C12 Cl5 . . 119.6(2) ?
    C11 C12 Cl5 . . 119.6(2) ?
    C13 C14 C15 . . 120.7(3) ?
    C13 C14 Cl4 . . 119.3(2) ?
    C15 C14 Cl4 . . 120.0(3) ?
    C16 C15 C14 . . 119.4(3) ?
    C16 C15 H15 . . 120.3 ?
    C14 C15 H15 . . 120.3 ?
    C14 C13 C12 . . 119.7(3) ?
    C14 C13 H13 . . 120.2 ?
    C12 C13 H13 . . 120.2 ?
    C15 C16 C11 . . 121.1(3) ?
    C15 C16 H16 . . 119.5 ?
    C11 C16 H16 . . 119.5 ?
    C9 O7 Zn1 . 1_455 135.66(16) ?
    C1 O8 Zn1 . 2_666 144.34(19) ?
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
    _geom_hbond_publ_flag
    C2 H2B Cl2 2_676 0.97 2.73 3.610(3) 151 yes
data_global
_journal_date_recd_electronic     2010-04-18
_journal_date_accepted     2010-04-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      6
_journal_page_first     m621
_journal_page_last     m621
_journal_paper_category     QM
_journal_coeditor_code     CI5084
_publ_contact_author_name     'Shi-Zhu, Liu'
_publ_contact_author_address
;
School of Chemistry and Environment
South China Normal University
Guangzhou 510631
P. R. China
;
_publ_contact_author_email     liushizhu521@126.com
_publ_contact_author_fax     '86 020 39310187'
_publ_contact_author_phone     '86 020 39310187'
_publ_section_title
;
catena-Poly[zinc(II)-bis[μ-2-(2,4-dichlorophenoxy)acetato]]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Shi-Zhu Liu' .
;
School of Chemistry and Environment
South China Normal University
Guangzhou 510631
People's Republic of China
;
