#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/63/2016309.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_2016309
loop_
_publ_author_name
'Chen, Min'
'Chen, Xu-Dong'
'Du, Miao'
_publ_section_title
;An unusual chain cadmium(II) coordination polymer:
 catena-poly[[(2,2'-bipyridyl-κ²N,N')cadmium(II)]-di-μ-chlorido-[(2,2'-bipyridyl-κ²N,N')cadmium(II)]-di-μ-thiocyanato-κ²N:S;κ²S:N]
;
_journal_coeditor_code           DN3068
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m570
_journal_page_last               m572
_journal_paper_doi               10.1107/S0108270107052638
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd Cl (N C S) (C10 H8 N2)]'
_chemical_formula_moiety         'C11 H8 Cd Cl N3 S'
_chemical_formula_sum            'C11 H8 Cd Cl N3 S'
_chemical_formula_weight         362.11
_chemical_name_systematic
;
catena-poly[[(2,2-bipyridyl-κ²N,N')cadmium(II)]-di-
μ-chlorido-cadmium(II)-di-μ-thiocyanato-κ²N:S;κ²S:N]
;
_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                103.0310(10)
_cell_angle_beta                 106.9380(10)
_cell_angle_gamma                106.3030(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0149(7)
_cell_length_b                   9.2527(8)
_cell_length_c                   9.5534(8)
_cell_measurement_reflns_used    2556
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.36
_cell_volume                     612.98(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 (Farrugia, 1997)
and Diamond (Brandenburg, 2005)
;
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3325
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.499
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0178
_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)+(0.0233P)²+0.1701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                2000
_reflns_number_total             2126
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn3068.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2016309
_cod_database_fobs_code          2016309
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
Cd Cd1 -0.01334(2) 0.708160(18) 0.083907(17) 0.03188(7) Uani d . 1
Cl Cl1 0.21650(8) 0.54146(7) 0.15382(6) 0.03779(14) Uani d . 1
S S1 0.24401(10) 0.85341(8) -0.01728(8) 0.04239(16) Uani d . 1
N N1 0.1456(3) 0.8904(2) 0.3396(2) 0.0339(4) Uani d . 1
N N2 -0.1540(3) 0.6170(2) 0.2488(2) 0.0338(4) Uani d . 1
N N3 0.1891(3) 1.1390(3) -0.0190(3) 0.0433(5) Uani d . 1
C C1 0.1040(3) 0.8435(3) 0.4520(3) 0.0313(5) Uani d . 1
C C2 0.2818(4) 1.0323(3) 0.3798(3) 0.0432(6) Uani d . 1
H H2 0.3098 1.0653 0.3015 0.052 Uiso calc R 1
C C3 0.3825(4) 1.1320(3) 0.5309(3) 0.0465(6) Uani d . 1
H H3 0.4745 1.2309 0.5541 0.056 Uiso calc R 1
C C4 0.3443(4) 1.0821(3) 0.6458(3) 0.0483(7) Uani d . 1
H H4 0.4121 1.1456 0.7494 0.058 Uiso calc R 1
C C5 0.2046(4) 0.9373(3) 0.6070(3) 0.0463(6) Uani d . 1
H H5 0.1773 0.9019 0.6843 0.056 Uiso calc R 1
C C6 -0.0585(3) 0.6910(3) 0.4026(3) 0.0329(5) Uani d . 1
C C7 -0.3088(4) 0.4864(3) 0.2000(3) 0.0432(6) Uani d . 1
H H7 -0.3752 0.4357 0.0937 0.052 Uiso calc R 1
C C8 -0.3741(4) 0.4236(3) 0.2989(4) 0.0539(7) Uani d . 1
H H8 -0.4840 0.3336 0.2606 0.065 Uiso calc R 1
C C9 -0.2746(4) 0.4957(4) 0.4556(4) 0.0543(7) Uani d . 1
H H9 -0.3144 0.4539 0.5253 0.065 Uiso calc R 1
C C10 -0.1153(4) 0.6307(3) 0.5087(3) 0.0452(6) Uani d . 1
H H10 -0.0462 0.6812 0.6147 0.054 Uiso calc R 1
C C11 0.2091(3) 1.0209(3) -0.0175(3) 0.0329(5) Uani d . 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'
S S 0.1246 0.1234 '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'
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
N3 Cd1 N1 2_575 . 90.77(7) yes
N3 Cd1 N2 2_575 . 96.76(7) yes
N1 Cd1 N2 . . 69.92(7) yes
N3 Cd1 Cl1 2_575 2_565 96.36(6) yes
N1 Cd1 Cl1 . 2_565 164.01(5) yes
N2 Cd1 Cl1 . 2_565 94.97(5) yes
N3 Cd1 S1 2_575 . 92.03(6) yes
N1 Cd1 S1 . . 93.69(5) yes
N2 Cd1 S1 . . 161.41(5) yes
Cl1 Cd1 S1 2_565 . 100.31(2) yes
N3 Cd1 Cl1 2_575 . 175.34(6) yes
N1 Cd1 Cl1 . . 89.18(5) yes
N2 Cd1 Cl1 . . 87.60(5) yes
Cl1 Cd1 Cl1 2_565 . 84.858(19) yes
S1 Cd1 Cl1 . . 83.32(2) yes
Cd1 Cl1 Cd1 2_565 . 95.142(19) yes
C11 S1 Cd1 . . 102.74(9) yes
C2 N1 C1 . . 118.4(2) ?
C2 N1 Cd1 . . 124.12(16) ?
C1 N1 Cd1 . . 117.34(15) ?
C7 N2 C6 . . 118.5(2) ?
C7 N2 Cd1 . . 124.02(17) ?
C6 N2 Cd1 . . 116.96(15) ?
C11 N3 Cd1 . 2_575 154.0(2) yes
N1 C1 C5 . . 120.7(2) ?
N1 C1 C6 . . 117.1(2) ?
C5 C1 C6 . . 122.2(2) ?
N1 C2 C3 . . 123.3(3) ?
N1 C2 H2 . . 118.3 ?
C3 C2 H2 . . 118.3 ?
C4 C3 C2 . . 118.3(2) ?
C4 C3 H3 . . 120.8 ?
C2 C3 H3 . . 120.8 ?
C3 C4 C5 . . 119.2(2) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
C4 C5 C1 . . 120.0(2) ?
C4 C5 H5 . . 120.0 ?
C1 C5 H5 . . 120.0 ?
N2 C6 C10 . . 121.0(2) ?
N2 C6 C1 . . 116.7(2) ?
C10 C6 C1 . . 122.2(2) ?
N2 C7 C8 . . 123.1(3) ?
N2 C7 H7 . . 118.4 ?
C8 C7 H7 . . 118.4 ?
C7 C8 C9 . . 118.7(3) ?
C7 C8 H8 . . 120.7 ?
C9 C8 H8 . . 120.7 ?
C8 C9 C10 . . 119.2(3) ?
C8 C9 H9 . . 120.4 ?
C10 C9 H9 . . 120.4 ?
C9 C10 C6 . . 119.4(3) ?
C9 C10 H10 . . 120.3 ?
C6 C10 H10 . . 120.3 ?
N3 C11 S1 . . 178.0(2) yes
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 N3 2_575 2.319(2) yes
Cd1 N1 . 2.3576(19) yes
Cd1 N2 . 2.3592(19) yes
Cd1 Cl1 2_565 2.5519(6) yes
Cd1 S1 . 2.6807(7) yes
Cd1 Cl1 . 2.7498(6) yes
S1 C11 . 1.651(2) yes
N1 C2 . 1.337(3) ?
N1 C1 . 1.338(3) ?
N2 C7 . 1.336(3) ?
N2 C6 . 1.345(3) ?
N3 C11 . 1.150(3) yes
N3 Cd1 2_575 2.319(2) ?
C1 C5 . 1.388(3) ?
C1 C6 . 1.490(3) ?
C2 C3 . 1.374(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.363(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.370(4) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C10 . 1.388(3) ?
C7 C8 . 1.368(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.370(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.375(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
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
C5 H5 S1 1_556 0.93 2.90 3.785(3) 158.3
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_4
_geom_torsion
N1 Cd1 Cl1 Cd1 . 2_565 165.14(5)
N2 Cd1 Cl1 Cd1 . 2_565 95.21(5)
Cl1 Cd1 Cl1 Cd1 2_565 2_565 0.0
S1 Cd1 Cl1 Cd1 . 2_565 -101.04(2)
N3 Cd1 S1 C11 2_575 . 19.90(10)
N1 Cd1 S1 C11 . . -71.00(10)
N2 Cd1 S1 C11 . . -98.47(17)
Cl1 Cd1 S1 C11 2_565 . 116.75(8)
Cl1 Cd1 S1 C11 . . -159.74(8)
N3 Cd1 N1 C2 2_575 . -76.3(2)
N2 Cd1 N1 C2 . . -173.3(2)
Cl1 Cd1 N1 C2 2_565 . 166.96(16)
S1 Cd1 N1 C2 . . 15.7(2)
Cl1 Cd1 N1 C2 . . 99.0(2)
N3 Cd1 N1 C1 2_575 . 108.05(17)
N2 Cd1 N1 C1 . . 11.13(15)
Cl1 Cd1 N1 C1 2_565 . -8.7(3)
S1 Cd1 N1 C1 . . -159.86(16)
Cl1 Cd1 N1 C1 . . -76.61(16)
N3 Cd1 N2 C7 2_575 . 87.6(2)
N1 Cd1 N2 C7 . . 175.9(2)
Cl1 Cd1 N2 C7 2_565 . -9.48(19)
S1 Cd1 N2 C7 . . -154.77(15)
Cl1 Cd1 N2 C7 . . -94.10(19)
N3 Cd1 N2 C6 2_575 . -100.87(17)
N1 Cd1 N2 C6 . . -12.53(16)
Cl1 Cd1 N2 C6 2_565 . 162.10(16)
S1 Cd1 N2 C6 . . 16.8(3)
Cl1 Cd1 N2 C6 . . 77.48(16)
C2 N1 C1 C5 . . -2.3(3)
Cd1 N1 C1 C5 . . 173.52(18)
C2 N1 C1 C6 . . 175.2(2)
Cd1 N1 C1 C6 . . -8.9(3)
C1 N1 C2 C3 . . 0.6(4)
Cd1 N1 C2 C3 . . -175.0(2)
N1 C2 C3 C4 . . 1.4(4)
C2 C3 C4 C5 . . -1.6(4)
C3 C4 C5 C1 . . -0.1(4)
N1 C1 C5 C4 . . 2.1(4)
C6 C1 C5 C4 . . -175.3(2)
C7 N2 C6 C10 . . 2.0(3)
Cd1 N2 C6 C10 . . -170.08(18)
C7 N2 C6 C1 . . -175.1(2)
Cd1 N2 C6 C1 . . 12.8(3)
N1 C1 C6 N2 . . -2.6(3)
C5 C1 C6 N2 . . 174.9(2)
N1 C1 C6 C10 . . -179.7(2)
C5 C1 C6 C10 . . -2.2(4)
C6 N2 C7 C8 . . -0.4(4)
Cd1 N2 C7 C8 . . 171.1(2)
N2 C7 C8 C9 . . -1.4(4)
C7 C8 C9 C10 . . 1.6(5)
C8 C9 C10 C6 . . 0.0(4)
N2 C6 C10 C9 . . -1.8(4)
C1 C6 C10 C9 . . 175.2(2)
