##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# 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
;
Poly[[μ₂-1,4-bis(4,5-dihydro-1,3-oxazol-2-yl)benzene-
κ²N:N']di-μ₂-chlorido-cadmium]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H12 Cd Cl2 N2 O2'
_chemical_formula_sum     'C12 H12 Cd Cl2 N2 O2'
_chemical_formula_iupac     '[Cd Cl2 (C12 H12 N2 O2)]'
_chemical_formula_weight     399.54
_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     3.9242(4)
_cell_length_b     8.0290(8)
_cell_length_c     10.0778(10)
_cell_angle_alpha     84.632(2)
_cell_angle_beta     81.458(2)
_cell_angle_gamma     84.002(2)
_cell_volume     311.30(5)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     1711
_cell_measurement_theta_min     2.555
_cell_measurement_theta_max     26.007
_cell_measurement_temperature     297(2)
_cell_special_details     ?
_exptl_crystal_description     parallelepiped
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.50
_exptl_crystal_size_min     0.07
_exptl_crystal_density_diffrn     2.131
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     196
_exptl_absorpt_coefficient_mu     2.180
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 1997)'
_exptl_absorpt_correction_T_min     0.3188
_exptl_absorpt_correction_T_max     0.8624
_exptl_special_details     ?
_diffrn_ambient_temperature     297(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'phi and omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     1779
_diffrn_reflns_av_R_equivalents     0.0294
_diffrn_reflns_av_sigmaI/netI     0.0200
_diffrn_reflns_theta_min     2.05
_diffrn_reflns_theta_max     26.04
_diffrn_reflns_theta_full     26.04
_diffrn_measured_fraction_theta_max     0.985
_diffrn_measured_fraction_theta_full     0.985
_diffrn_reflns_limit_h_min     -2
_diffrn_reflns_limit_h_max     4
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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     1209
_reflns_number_gt     1204
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0441
_refine_ls_R_factor_gt     0.0441
_refine_ls_wR_factor_gt     0.1248
_refine_ls_wR_factor_ref     0.1249
_refine_ls_goodness_of_fit_ref     1.125
_refine_ls_restrained_S_all     1.125
_refine_ls_number_reflns     1209
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.1100P)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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.934
_refine_diff_density_min     -1.804
_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'
    Cl Cl 0.1484 0.1585 '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, 1997)'
_computing_cell_refinement     'SAINT (Bruker, 1997)'
_computing_data_reduction     'SAINT (Sheldrick, 2008)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DAIMOND (Brandenburg, 2009)'
_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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cd Cd 0.5000 0.5000 0.5000 0.0206(2) Uani d S 1 2 . .
    Cl Cl 0.9164(2) 0.67051(12) 0.60009(9) 0.0232(3) Uani d . 1 1 . .
    O O 0.2884(9) 0.1013(4) 0.8636(3) 0.0366(7) Uani d . 1 1 . .
    N N 0.4705(9) 0.2869(4) 0.6933(3) 0.0214(6) Uani d . 1 1 . .
    C C1 0.6062(11) 0.1199(4) 0.6473(4) 0.0276(8) Uani d . 1 1 . .
    H H1A 0.8569 0.1106 0.6290 0.033 Uiso calc R 1 1 . .
    H H1B 0.5150 0.1001 0.5663 0.033 Uiso calc R 1 1 . .
    C C2 0.4811(12) -0.0049(5) 0.7647(4) 0.0319(9) Uani d . 1 1 . .
    H H2A 0.3342 -0.0813 0.7368 0.038 Uiso calc R 1 1 . .
    H H2B 0.6751 -0.0698 0.8001 0.038 Uiso calc R 1 1 . .
    C C3 0.3089(9) 0.2623(4) 0.8112(4) 0.0226(7) Uani d . 1 1 . .
    C C4 0.1447(9) 0.3868(4) 0.9047(3) 0.0207(7) Uani d . 1 1 . .
    C C5 0.2302(9) 0.5530(4) 0.8878(3) 0.0217(7) Uani d . 1 1 . .
    H H5A 0.3857 0.5879 0.8141 0.026 Uiso calc R 1 1 . .
    C C6 0.0839(9) 0.6652(4) 0.9805(3) 0.0217(7) Uani d . 1 1 . .
    H H6A 0.1363 0.7764 0.9673 0.026 Uiso calc R 1 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
    Cd 0.0178(3) 0.0218(3) 0.0219(3) 0.00137(19) -0.00280(19) -0.00334(19)
    Cl 0.0209(5) 0.0258(5) 0.0226(5) 0.0017(4) -0.0016(4) -0.0068(4)
    O 0.051(2) 0.0240(13) 0.0264(13) 0.0061(13) 0.0120(13) 0.0015(10)
    N 0.0240(15) 0.0221(15) 0.0168(14) 0.0029(11) -0.0019(11) -0.0025(11)
    C1 0.031(2) 0.0227(17) 0.0263(18) 0.0054(14) 0.0015(15) -0.0046(14)
    C2 0.038(2) 0.0235(18) 0.0291(19) 0.0043(16) 0.0064(16) -0.0031(15)
    C3 0.0192(17) 0.0231(17) 0.0253(17) -0.0002(13) -0.0031(13) -0.0015(12)
    C4 0.0200(17) 0.0240(16) 0.0176(15) 0.0024(13) -0.0023(12) -0.0044(12)
    C5 0.0225(17) 0.0238(16) 0.0167(16) 0.0007(14) 0.0000(12) 0.0015(12)
    C6 0.0269(19) 0.0183(15) 0.0193(17) -0.0018(13) -0.0023(13) -0.0005(12)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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
    Cd N 2_666 2.467(3) ?
    Cd N . 2.467(3) ?
    Cd Cl . 2.6035(10) ?
    Cd Cl 2_666 2.6035(10) ?
    Cd Cl 1_455 2.6557(9) ?
    Cd Cl 2_766 2.6557(9) ?
    Cl Cd 1_655 2.6557(9) ?
    O C3 . 1.355(4) ?
    O C2 . 1.447(4) ?
    N C3 . 1.269(5) ?
    N C1 . 1.480(4) ?
    C1 C2 . 1.534(5) ?
    C1 H1A . 0.9700 ?
    C1 H1B . 0.9700 ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    C3 C4 . 1.471(5) ?
    C4 C5 . 1.398(5) ?
    C4 C6 2_567 1.413(5) ?
    C5 C6 . 1.380(5) ?
    C5 H5A . 0.9300 ?
    C6 C4 2_567 1.413(5) ?
    C6 H6A . 0.9300 ?
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
    N Cd N 2_666 . 180.0000(10)
                              ?
    N Cd Cl 2_666 . 87.04(8) ?
    N Cd Cl . . 92.96(8) ?
    N Cd Cl 2_666 2_666 92.96(8) ?
    N Cd Cl . 2_666 87.04(8) ?
    Cl Cd Cl . 2_666 180.0000(10)
                                ?
    N Cd Cl 2_666 1_455 87.28(7) ?
    N Cd Cl . 1_455 92.72(7) ?
    Cl Cd Cl . 1_455 96.51(3) ?
    Cl Cd Cl 2_666 1_455 83.49(3) ?
    N Cd Cl 2_666 2_766 92.72(7) ?
    N Cd Cl . 2_766 87.28(7) ?
    Cl Cd Cl . 2_766 83.49(3) ?
    Cl Cd Cl 2_666 2_766 96.51(3) ?
    Cl Cd Cl 1_455 2_766 180.0000(10)
                                    ?
    Cd Cl Cd . 1_655 96.51(3) ?
    C3 O C2 . . 106.9(3) ?
    C3 N C1 . . 107.0(3) ?
    C3 N Cd . . 140.4(2) ?
    C1 N Cd . . 109.9(2) ?
    N C1 C2 . . 104.5(3) ?
    N C1 H1A . . 110.9 ?
    C2 C1 H1A . . 110.9 ?
    N C1 H1B . . 110.9 ?
    C2 C1 H1B . . 110.9 ?
    H1A C1 H1B . . 108.9 ?
    O C2 C1 . . 103.7(3) ?
    O C2 H2A . . 111.0 ?
    C1 C2 H2A . . 111.0 ?
    O C2 H2B . . 111.0 ?
    C1 C2 H2B . . 111.0 ?
    H2A C2 H2B . . 109.0 ?
    N C3 O . . 117.9(3) ?
    N C3 C4 . . 128.7(3) ?
    O C3 C4 . . 113.4(3) ?
    C5 C4 C6 . 2_567 119.2(3) ?
    C5 C4 C3 . . 121.3(3) ?
    C6 C4 C3 2_567 . 119.3(3) ?
    C6 C5 C4 . . 120.0(3) ?
    C6 C5 H5A . . 120.0 ?
    C4 C5 H5A . . 120.0 ?
    C5 C6 C4 . 2_567 120.8(3) ?
    C5 C6 H6A . . 119.6 ?
    C4 C6 H6A 2_567 . 119.6 ?
data_global
_journal_date_recd_electronic     2011-05-17
_journal_date_accepted     2011-07-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      8
_journal_page_first     m1083
_journal_page_last     m1083
_journal_paper_category     QM
_journal_coeditor_code     GW2103
_publ_contact_author_name     'Maw-Cherng Suen'
_publ_contact_author_address
;
Department of Material and Fiber,
Nanya Institute of Technology
Chung-Li 320
Taiwan
;
_publ_contact_author_email     'sun@nanya.edu.tw'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Poly[[μ₂-1,4-bis(4,5-dihydro-1,3-oxazol-2-yl)benzene-κ²N:\
N']di-μ₂-chlorido-cadmium]
;
loop_
    _publ_author_name
    _publ_author_address
    'Pin-Ning Wang'
;
Department of Material and Fiber,
Nanya Institute of Technology
Chung-Li 320
Taiwan
;
    'Chun-Wei Yeh'
;
Department of Chemistry
Chung-Yuan Christian University
Chung-Li 320
Taiwan
;
    'Hsun-Tsing Lee'
;
Department of Materials Science and Engineering,
Vanung University,
Chung-Li 320
Taiwan
;
    'Maw-Cherng Suen'
;
Department of Material and Fiber,
Nanya Institute of Technology
Chung-Li 320
Taiwan
;
