#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/07/2230709.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_2230709
loop_
_publ_author_name
'Abedi, Anita'
'Rezaei, Forugh'
_publ_section_title
;
 catena-Poly[[(2,2'-dimethyl-4,4'-bi-1,3-thiazole-κ²N,N')cadmium]-di-μ-bromido]
;
_journal_coeditor_code           HY2437
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m886
_journal_paper_doi               10.1107/S1600536811020861
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Br2 (C8 H8 N2 S2)]'
_chemical_formula_moiety         'C8 H8 Br2 Cd1 N2 S2'
_chemical_formula_sum            'C8 H8 Br2 Cd N2 S2'
_chemical_formula_weight         468.51
_chemical_name_systematic
;
catena-Poly[[(2,2'-dimethyl-4,4'-bi-1,3-thiazole-
κ²N,N')cadmium]-di-μ-bromido]
;
_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                112.714(9)
_cell_angle_beta                 104.149(11)
_cell_angle_gamma                92.680(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1936(10)
_cell_length_b                   9.5775(11)
_cell_length_c                   10.4218(14)
_cell_measurement_reflns_used    7003
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.21
_cell_volume                     634.20(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX 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  0.1595
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7003
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    8.319
_exptl_absorpt_correction_T_max  0.340
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.218
_refine_diff_density_min         -4.781
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                2495
_reflns_number_total             3400
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2437.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C8 H8 Br2 Cd1 N2 S2'
_cod_database_code               2230709
_cod_database_fobs_code          2230709
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2848(18) 0.4579(13) 0.0750(12) 0.050(3) Uani d . 1 1 . .
H H1A 0.1742 0.3946 0.0710 0.060 Uiso calc R 1 1 . .
H H1B 0.4015 0.4317 0.1221 0.060 Uiso calc R 1 1 . .
H H1C 0.2854 0.4415 -0.0218 0.060 Uiso calc R 1 1 . .
C C2 0.2745(13) 0.6214(11) 0.1579(9) 0.0338(18) Uani d . 1 1 . .
C C3 0.2515(14) 0.8908(11) 0.2347(10) 0.0362(19) Uani d . 1 1 . .
H H3 0.2437 0.9918 0.2478 0.043 Uiso calc R 1 1 . .
C C4 0.2597(11) 0.8389(10) 0.3383(9) 0.0277(16) Uani d . 1 1 . .
C C5 0.2502(11) 0.9274(9) 0.4849(9) 0.0262(15) Uani d . 1 1 . .
C C6 0.2499(13) 1.0824(10) 0.5464(10) 0.0342(18) Uani d . 1 1 . .
H H6 0.2571 1.1478 0.5004 0.041 Uiso calc R 1 1 . .
C C7 0.2327(13) 0.9521(11) 0.7021(10) 0.0332(18) Uani d . 1 1 . .
C C8 0.220(2) 0.9124(16) 0.8265(12) 0.057(3) Uani d . 1 1 . .
H H8C 0.2207 0.8045 0.7987 0.068 Uiso calc R 1 1 . .
H H8B 0.1028 0.9388 0.8511 0.068 Uiso calc R 1 1 . .
H H8A 0.3300 0.9686 0.9089 0.068 Uiso calc R 1 1 . .
N N1 0.2720(11) 0.6838(9) 0.2955(8) 0.0298(14) Uani d . 1 1 . .
N N2 0.2379(10) 0.8540(8) 0.5760(8) 0.0282(14) Uani d . 1 1 . .
Cd Cd1 0.24677(9) 0.58678(7) 0.47579(7) 0.0302(2) Uani d . 1 1 . .
Br Br1 0.36362(13) 0.31498(11) 0.34631(11) 0.0364(3) Uani d . 1 1 . .
Br Br2 0.14395(13) 0.49070(11) 0.67291(10) 0.0353(3) Uani d . 1 1 . .
S S1 0.2574(4) 0.7476(3) 0.0763(2) 0.0420(6) Uani d . 1 1 . .
S S2 0.2347(4) 1.1375(3) 0.7182(2) 0.0364(5) 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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C1 . . 125.4(9) ?
N1 C2 S1 . . 113.9(7) ?
C1 C2 S1 . . 120.7(7) ?
C4 C3 S1 . . 111.2(7) ?
C4 C3 H3 . . 124.4 ?
S1 C3 H3 . . 124.4 ?
C3 C4 N1 . . 114.9(7) ?
C3 C4 C5 . . 126.3(8) ?
N1 C4 C5 . . 118.8(7) ?
C6 C5 N2 . . 114.2(8) ?
C6 C5 C4 . . 125.9(8) ?
N2 C5 C4 . . 120.0(7) ?
C5 C6 S2 . . 110.2(7) ?
C5 C6 H6 . . 124.9 ?
S2 C6 H6 . . 124.9 ?
N2 C7 C8 . . 124.8(9) ?
N2 C7 S2 . . 114.6(7) ?
C8 C7 S2 . . 120.6(7) ?
C7 C8 H8C . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8C C8 H8B . . 109.5 ?
C7 C8 H8A . . 109.5 ?
H8C C8 H8A . . 109.5 ?
H8B C8 H8A . . 109.5 ?
C2 N1 C4 . . 110.3(8) ?
C2 N1 Cd1 . . 135.3(7) ?
C4 N1 Cd1 . . 114.0(5) ?
C7 N2 C5 . . 110.7(8) ?
C7 N2 Cd1 . . 134.0(6) ?
C5 N2 Cd1 . . 115.2(5) ?
N2 Cd1 N1 . . 71.9(2) ?
N2 Cd1 Br1 . . 161.12(17) ?
N1 Cd1 Br1 . . 96.12(18) ?
N2 Cd1 Br2 . 2_566 94.19(17) ?
N1 Cd1 Br2 . 2_566 84.58(18) ?
Br1 Cd1 Br2 . 2_566 99.26(4) ?
N2 Cd1 Br2 . . 103.26(18) ?
N1 Cd1 Br2 . . 168.62(18) ?
Br1 Cd1 Br2 . . 91.01(4) ?
Br2 Cd1 Br2 2_566 . 85.52(3) ?
N2 Cd1 Br1 . 2_666 82.02(17) ?
N1 Cd1 Br1 . 2_666 98.39(18) ?
Br1 Cd1 Br1 . 2_666 85.48(4) ?
Br2 Cd1 Br1 2_566 2_666 174.15(3) ?
Br2 Cd1 Br1 . 2_666 90.99(3) ?
Cd1 Br1 Cd1 . 2_666 94.52(4) ?
Cd1 Br2 Cd1 2_566 . 94.48(3) ?
C3 S1 C2 . . 89.8(4) ?
C6 S2 C7 . . 90.3(4) ?
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
C1 C2 . 1.484(14) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 N1 . 1.329(11) ?
C2 S1 . 1.719(10) ?
C3 C4 . 1.343(13) ?
C3 S1 . 1.703(9) ?
C3 H3 . 0.9300 ?
C4 N1 . 1.390(11) ?
C4 C5 . 1.454(11) ?
C5 C6 . 1.372(12) ?
C5 N2 . 1.397(11) ?
C6 S2 . 1.693(10) ?
C6 H6 . 0.9300 ?
C7 N2 . 1.298(11) ?
C7 C8 . 1.505(14) ?
C7 S2 . 1.717(10) ?
C8 H8C . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8A . 0.9600 ?
Cd1 N1 . 2.435(7) y
Cd1 N2 . 2.372(7) y
Cd1 Br1 . 2.7112(11) y
Cd1 Br2 2_566 2.7640(12) y
Cd1 Br1 2_666 2.8362(12) y
Cd1 Br2 . 2.7845(12) y
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
C3 H3 Br1 1_565 0.93 2.87 3.754(11) 159 yes
C6 H6 Br1 1_565 0.93 2.86 3.772(10) 166 yes
C8 H8C Br2 . 0.96 2.74 3.681(16) 167 yes
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
S1 C3 C4 N1 . . . . 0.4(10) ?
S1 C3 C4 C5 . . . . -177.4(7) ?
C3 C4 C5 C6 . . . . -6.7(14) ?
N1 C4 C5 C6 . . . . 175.7(8) ?
C3 C4 C5 N2 . . . . 172.6(8) ?
N1 C4 C5 N2 . . . . -5.1(11) ?
N2 C5 C6 S2 . . . . 0.1(9) ?
C4 C5 C6 S2 . . . . 179.4(7) ?
C1 C2 N1 C4 . . . . -179.4(9) ?
S1 C2 N1 C4 . . . . -1.2(10) ?
C1 C2 N1 Cd1 . . . . -8.0(15) ?
S1 C2 N1 Cd1 . . . . 170.3(5) ?
C3 C4 N1 C2 . . . . 0.5(11) ?
C5 C4 N1 C2 . . . . 178.5(7) ?
C3 C4 N1 Cd1 . . . . -172.9(6) ?
C5 C4 N1 Cd1 . . . . 5.0(9) ?
C8 C7 N2 C5 . . . . -179.7(10) ?
S2 C7 N2 C5 . . . . 1.9(10) ?
C8 C7 N2 Cd1 . . . . -3.4(15) ?
S2 C7 N2 Cd1 . . . . 178.2(4) ?
C6 C5 N2 C7 . . . . -1.3(10) ?
C4 C5 N2 C7 . . . . 179.4(7) ?
C6 C5 N2 Cd1 . . . . -178.4(6) ?
C4 C5 N2 Cd1 . . . . 2.3(9) ?
C7 N2 Cd1 N1 . . . . -176.0(9) ?
C5 N2 Cd1 N1 . . . . 0.2(5) ?
C7 N2 Cd1 Br1 . . . . -123.4(8) ?
C5 N2 Cd1 Br1 . . . . 52.8(9) ?
C7 N2 Cd1 Br2 . . . 2_566 101.1(8) ?
C5 N2 Cd1 Br2 . . . 2_566 -82.7(5) ?
C7 N2 Cd1 Br2 . . . . 14.8(8) ?
C5 N2 Cd1 Br2 . . . . -169.0(5) ?
C7 N2 Cd1 Br1 . . . 2_666 -74.4(8) ?
C5 N2 Cd1 Br1 . . . 2_666 101.8(5) ?
C2 N1 Cd1 N2 . . . . -174.0(9) ?
C4 N1 Cd1 N2 . . . . -2.8(5) ?
C2 N1 Cd1 Br1 . . . . 21.0(9) ?
C4 N1 Cd1 Br1 . . . . -167.8(5) ?
C2 N1 Cd1 Br2 . . . 2_566 -77.8(8) ?
C4 N1 Cd1 Br2 . . . 2_566 93.4(6) ?
C2 N1 Cd1 Br2 . . . . -107.5(11) ?
C4 N1 Cd1 Br2 . . . . 63.8(12) ?
C2 N1 Cd1 Br1 . . . 2_666 107.3(8) ?
C4 N1 Cd1 Br1 . . . 2_666 -81.5(6) ?
N2 Cd1 Br1 Cd1 . . . 2_666 48.6(6) ?
N1 Cd1 Br1 Cd1 . . . 2_666 97.98(18) ?
Br2 Cd1 Br1 Cd1 2_566 . . 2_666 -176.54(3) ?
Br2 Cd1 Br1 Cd1 . . . 2_666 -90.92(4) ?
Br1 Cd1 Br1 Cd1 2_666 . . 2_666 0.0 ?
N2 Cd1 Br2 Cd1 . . . 2_566 93.26(18) ?
N1 Cd1 Br2 Cd1 . . . 2_566 29.7(9) ?
Br1 Cd1 Br2 Cd1 . . . 2_566 -99.21(4) ?
Br2 Cd1 Br2 Cd1 2_566 . . 2_566 0.0 ?
Br1 Cd1 Br2 Cd1 2_666 . . 2_566 175.30(3) ?
C4 C3 S1 C2 . . . . -0.8(7) ?
N1 C2 S1 C3 . . . . 1.2(7) ?
C1 C2 S1 C3 . . . . 179.5(9) ?
C5 C6 S2 C7 . . . . 0.8(7) ?
N2 C7 S2 C6 . . . . -1.6(8) ?
C8 C7 S2 C6 . . . . 179.9(9) ?
