#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/11/2231154.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2231154
loop_
_publ_author_name
'Suen, Maw-Cherng'
'Yeh, Chun-Wei'
'Lin, Shui-Chuan'
'Hsu, Yi-Fen'
_publ_section_title
;
 Poly[[μ-1,4-bis(4,5-dihydro-1,3-oxazol-2-yl)benzene-κ²N:N']di-μ-bromido-cadmium]
;
_journal_coeditor_code           HY2448
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1099
_journal_paper_doi               10.1107/S1600536811027759
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Br2 (C12 H12 N2 O2)]'
_chemical_formula_moiety         'C12 H12 Br2 Cd N2 O2'
_chemical_formula_sum            'C12 H12 Br2 Cd N2 O2'
_chemical_formula_weight         488.46
_chemical_name_systematic
;
Poly[[μ-1,4-bis(4,5-dihydro-1,3-oxazol-2-yl)benzene-
κ²N:N']di-μ-bromido-cadmium]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.503(2)
_cell_angle_beta                 81.963(2)
_cell_angle_gamma                84.898(2)
_cell_formula_units_Z            1
_cell_length_a                   4.0595(2)
_cell_length_b                   8.1114(3)
_cell_length_c                   10.1132(4)
_cell_measurement_reflns_used    7163
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      41.11
_cell_measurement_theta_min      3.11
_cell_volume                     327.26(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15213
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         41.11
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    7.771
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_correction_T_min  0.7688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.991
_refine_diff_density_min         -1.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0224P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                3127
_reflns_number_total             4234
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2448.cif
_cod_data_source_block           I
_cod_database_code               2231154
_cod_database_fobs_code          2231154
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd Cd 0.5000 0.0000 0.0000 0.02232(4) Uani d S 1 2
N N 0.4635(3) -0.21212(15) 0.19936(11) 0.0222(2) Uani d . 1 1
O O 0.2887(3) -0.39410(14) 0.37175(11) 0.0361(3) Uani d . 1 1
C C1 0.5970(4) -0.37792(18) 0.15877(14) 0.0282(3) Uani d . 1 1
H H1B 0.8389 -0.3851 0.1436 0.034 Uiso calc R 1 1
H H1A 0.5149 -0.4007 0.0773 0.034 Uiso calc R 1 1
C C2 0.4731(5) -0.4991(2) 0.27480(16) 0.0333(3) Uani d . 1 1
H H2B 0.3300 -0.5751 0.2468 0.040 Uiso calc R 1 1
H H2A 0.6583 -0.5627 0.3115 0.040 Uiso calc R 1 1
C C3 0.3062(4) -0.23541(17) 0.31777(13) 0.0212(2) Uani d . 1 1
C C4 0.1447(3) -0.11180(17) 0.40873(12) 0.0200(2) Uani d . 1 1
C C5 0.2347(4) 0.05114(18) 0.39301(13) 0.0227(2) Uani d . 1 1
H H5 0.3917 0.0853 0.3219 0.027 Uiso calc R 1 1
C C6 -0.0891(4) -0.16227(18) 0.51607(13) 0.0229(2) Uani d . 1 1
H H6 -0.1479 -0.2714 0.5267 0.027 Uiso calc R 1 1
Br Br 0.91841(3) 0.179762(17) 0.103470(13) 0.02270(4) Uani d . 1 1
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'
Br Br -0.2901 2.4595 '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'
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
N Cd N . 2_655 180.00(6)
N Cd Br . 2_655 86.94(3)
N Cd Br 2_655 2_655 93.06(3)
N Cd Br . . 93.06(3)
N Cd Br 2_655 . 86.94(3)
Br Cd Br 2_655 . 180.000(5)
N Cd Br . 2_755 87.67(3)
N Cd Br 2_655 2_755 92.33(3)
Br Cd Br 2_655 2_755 95.159(5)
Br Cd Br . 2_755 84.841(5)
N Cd Br . 1_455 92.33(3)
N Cd Br 2_655 1_455 87.67(3)
Br Cd Br 2_655 1_455 84.841(5)
Br Cd Br . 1_455 95.159(5)
Br Cd Br 2_755 1_455 180.000(6)
C3 N C1 . . 106.43(12)
C3 N Cd . . 140.65(10)
C1 N Cd . . 110.60(8)
C3 O C2 . . 106.97(11)
N C1 C2 . . 105.15(11)
N C1 H1B . . 110.7
C2 C1 H1B . . 110.7
N C1 H1A . . 110.7
C2 C1 H1A . . 110.7
H1B C1 H1A . . 108.8
O C2 C1 . . 103.97(11)
O C2 H2B . . 111.0
C1 C2 H2B . . 111.0
O C2 H2A . . 111.0
C1 C2 H2A . . 111.0
H2B C2 H2A . . 109.0
N C3 O . . 117.42(12)
N C3 C4 . . 129.11(13)
O C3 C4 . . 113.44(11)
C5 C4 C6 . . 119.85(12)
C5 C4 C3 . . 121.06(11)
C6 C4 C3 . . 119.00(12)
C6 C5 C4 2_556 . 119.60(12)
C6 C5 H5 2_556 . 120.2
C4 C5 H5 . . 120.2
C5 C6 C4 2_556 . 120.55(13)
C5 C6 H6 2_556 . 119.7
C4 C6 H6 . . 119.7
Cd Br Cd . 1_655 95.159(5)
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 . 2.5189(12) y
Cd Br . 2.70850(16) y
Cd Br 1_455 2.79006(16) y
N C3 . 1.2813(17) ?
N C1 . 1.4781(18) ?
O C3 . 1.3530(18) ?
O C2 . 1.4451(17) ?
C1 C2 . 1.516(2) ?
C1 H1B . 0.9700 ?
C1 H1A . 0.9700 ?
C2 H2B . 0.9700 ?
C2 H2A . 0.9700 ?
C3 C4 . 1.4739(17) ?
C4 C5 . 1.3910(19) ?
C4 C6 . 1.3940(19) ?
C5 C6 2_556 1.3855(18) ?
C5 H5 . 0.9300 ?
C6 C5 2_556 1.3855(18) ?
C6 H6 . 0.9300 ?
