#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/02/2220247.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_2220247
loop_
_publ_author_name
'Zhao, Jun'
'Dong, Wen-Wen'
'Li, Dong-Sheng'
'He, Qiu-Fen'
_publ_section_title
catena-Poly[[(2,2'-bipyridine-κ²N,N')copper(I)]-μ-cyanido-κ²C:N-[(2,2'-bipyridine-κ²N,N')copper(I)]-μ-thiocyanato-κ²S:N]
_journal_coeditor_code           HY2162
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1576
_journal_paper_doi               10.1107/S1600536808037756
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (CN) (SCN) (C10 H8 N2)2]'
_chemical_formula_moiety         'C22 H16 Cu2 N6 S'
_chemical_formula_sum            'C22 H16 Cu2 N6 S'
_chemical_formula_weight         523.55
_chemical_name_systematic
;
catena-Poly[[(2,2'-bipyridine-κ²N,N')copper(I)]-μ-
cyanido-κ²C:N-[(2,2'-bipyridine-
κ²N,N')copper(I)]-μ-thiocyanato-κ²S:N]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.532(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.977(12)
_cell_length_b                   9.356(7)
_cell_length_c                   17.065(14)
_cell_measurement_reflns_used    1688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4487
_cell_measurement_theta_min      2.5255
_cell_volume                     2224(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16410
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.027
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                3039
_reflns_number_total             5033
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2162.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220247
_cod_database_fobs_code          2220247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cu Cu1 0.67204(4) 0.70063(6) 0.09388(4) 0.04969(19) Uani d . 1 . .
Cu Cu2 0.94638(4) 0.38679(6) 0.12252(4) 0.0539(2) Uani d . 1 . .
S S1A 1.0245(11) 0.2228(17) 0.2410(10) 0.0513(17) Uani d P 0.61(3) A 1
S S1B 1.0036(11) 0.209(3) 0.2245(12) 0.0513(17) Uani d P 0.39(3) A 2
N N6 0.9046(3) 0.2050(4) 0.3342(3) 0.0567(11) Uani d . 1 . .
C C22 0.9503(3) 0.2109(5) 0.2928(3) 0.0436(11) Uani d . 1 . .
N N1 0.6847(3) 0.9214(4) 0.0748(3) 0.0497(10) Uani d . 1 . .
N N2 0.5776(3) 0.7276(4) -0.0328(2) 0.0432(9) Uani d . 1 A .
N N3 0.9649(3) 0.2707(4) 0.0249(3) 0.0541(10) Uani d . 1 A .
N N4 1.0819(3) 0.4562(4) 0.1291(3) 0.0495(10) Uani d . 1 A .
C C1 0.7345(4) 1.0173(6) 0.1319(4) 0.0710(16) Uani d . 1 . .
H H1 0.7737 0.9839 0.1847 0.085 Uiso calc R 1 A .
C C2 0.7316(4) 1.1623(6) 0.1179(4) 0.0701(17) Uani d . 1 . .
H H2 0.7671 1.2249 0.1602 0.084 Uiso calc R 1 . .
C C3 0.6755(4) 1.2114(6) 0.0408(4) 0.0769(18) Uani d . 1 . .
H H3 0.6732 1.3086 0.0287 0.092 Uiso calc R 1 A .
C C4 0.6225(4) 1.1165(5) -0.0190(4) 0.0633(15) Uani d . 1 . .
H H4 0.5825 1.1493 -0.0716 0.076 Uiso calc R 1 . .
C C5 0.6282(3) 0.9721(5) -0.0015(3) 0.0448(11) Uani d . 1 . .
C C6 0.5712(3) 0.8629(5) -0.0623(3) 0.0437(11) Uani d . 1 A .
C C7 0.5128(4) 0.8949(6) -0.1445(3) 0.0662(15) Uani d . 1 . .
H H7 0.5093 0.9882 -0.1642 0.079 Uiso calc R 1 A .
C C8 0.4604(4) 0.7896(6) -0.1966(3) 0.0787(18) Uani d . 1 . .
H H8 0.4207 0.8107 -0.2516 0.094 Uiso calc R 1 . .
C C9 0.4672(4) 0.6532(6) -0.1670(4) 0.0708(17) Uani d . 1 . .
H H9 0.4327 0.5794 -0.2013 0.085 Uiso calc R 1 A .
C C10 0.5263(3) 0.6271(5) -0.0849(3) 0.0526(12) Uani d . 1 A .
H H10 0.5307 0.5339 -0.0649 0.063 Uiso calc R 1 . .
C C11 0.9012(5) 0.1844(6) -0.0297(4) 0.0720(16) Uani d . 1 . .
H H11 0.8408 0.1758 -0.0264 0.086 Uiso calc R 1 A .
C C12 0.9201(6) 0.1071(6) -0.0909(4) 0.086(2) Uani d . 1 A .
H H12 0.8737 0.0478 -0.1277 0.103 Uiso calc R 1 . .
C C13 1.0086(6) 0.1203(7) -0.0958(4) 0.091(2) Uani d . 1 . .
H H13 1.0234 0.0693 -0.1362 0.109 Uiso calc R 1 A .
C C14 1.0758(5) 0.2089(6) -0.0409(4) 0.0738(17) Uani d . 1 A .
H H14 1.1362 0.2185 -0.0439 0.089 Uiso calc R 1 . .
C C15 1.0525(4) 0.2834(5) 0.0187(3) 0.0510(12) Uani d . 1 . .
C C16 1.1191(3) 0.3817(5) 0.0804(3) 0.0508(12) Uani d . 1 A .
C C17 1.2147(4) 0.4011(7) 0.0900(4) 0.0759(17) Uani d . 1 . .
H H17 1.2407 0.3497 0.0568 0.091 Uiso calc R 1 A .
C C18 1.2706(4) 0.4969(8) 0.1488(4) 0.091(2) Uani d . 1 A .
H H18 1.3342 0.5112 0.1547 0.110 Uiso calc R 1 . .
C C19 1.2339(4) 0.5700(7) 0.1979(4) 0.0810(19) Uani d . 1 . .
H H19 1.2712 0.6339 0.2384 0.097 Uiso calc R 1 A .
C C20 1.1390(4) 0.5467(6) 0.1858(4) 0.0646(15) Uani d . 1 A .
H H20 1.1131 0.5973 0.2194 0.078 Uiso calc R 1 . .
N N5A 0.8391(3) 0.4961(4) 0.1195(3) 0.0479(14) Uani d P 0.61(5) A 1
C C21A 0.7751(3) 0.5696(4) 0.1130(3) 0.0426(13) Uani d P 0.61(5) A 1
N N5B 0.7751(3) 0.5696(4) 0.1130(3) 0.0426(13) Uani d P 0.39(5) A 2
C C21B 0.8391(3) 0.4961(4) 0.1195(3) 0.0479(14) Uani d P 0.39(5) A 2
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'
Cu Cu 0.3201 1.2651 '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
C21A Cu1 N6 . 2_655 121.98(18)
C21A Cu1 N1 . . 122.94(16)
N6 Cu1 N1 2_655 . 100.50(16)
C21A Cu1 N2 . . 116.55(16)
N6 Cu1 N2 2_655 . 108.09(16)
N1 Cu1 N2 . . 77.86(14)
N5A Cu2 N3 . . 128.31(17)
N5A Cu2 N4 . . 129.13(16)
N3 Cu2 N4 . . 78.14(17)
N5A Cu2 S1B . . 118.8(6)
N3 Cu2 S1B . . 96.1(6)
N4 Cu2 S1B . . 95.6(5)
N5A Cu2 S1A . . 120.1(3)
N3 Cu2 S1A . . 99.7(4)
N4 Cu2 S1A . . 89.5(4)
S1B Cu2 S1A . . 7.9(7)
C22 S1A Cu2 . . 105.7(7)
C22 S1B Cu2 . . 112.6(11)
C22 N6 Cu1 . 2_645 178.3(4)
N6 C22 S1B . . 172.6(7)
N6 C22 S1A . . 174.8(7)
C1 N1 C5 . . 116.9(4)
C1 N1 Cu1 . . 127.1(4)
C5 N1 Cu1 . . 115.6(3)
C10 N2 C6 . . 117.9(4)
C10 N2 Cu1 . . 127.2(3)
C6 N2 Cu1 . . 114.9(3)
C11 N3 C15 . . 117.6(5)
C11 N3 Cu2 . . 126.9(4)
C15 N3 Cu2 . . 115.5(3)
C20 N4 C16 . . 118.3(4)
C20 N4 Cu2 . . 125.9(3)
C16 N4 Cu2 . . 114.7(3)
N1 C1 C2 . . 124.3(5)
N1 C1 H1 . . 117.9
C2 C1 H1 . . 117.9
C3 C2 C1 . . 118.1(5)
C3 C2 H2 . . 120.9
C1 C2 H2 . . 120.9
C2 C3 C4 . . 119.2(5)
C2 C3 H3 . . 120.4
C4 C3 H3 . . 120.4
C3 C4 C5 . . 120.2(5)
C3 C4 H4 . . 119.9
C5 C4 H4 . . 119.9
N1 C5 C4 . . 121.3(4)
N1 C5 C6 . . 115.4(4)
C4 C5 C6 . . 123.3(4)
N2 C6 C7 . . 120.8(4)
N2 C6 C5 . . 116.1(4)
C7 C6 C5 . . 123.2(4)
C8 C7 C6 . . 120.1(5)
C8 C7 H7 . . 120.0
C6 C7 H7 . . 120.0
C9 C8 C7 . . 119.2(5)
C9 C8 H8 . . 120.4
C7 C8 H8 . . 120.4
C8 C9 C10 . . 118.4(5)
C8 C9 H9 . . 120.8
C10 C9 H9 . . 120.8
N2 C10 C9 . . 123.6(5)
N2 C10 H10 . . 118.2
C9 C10 H10 . . 118.2
N3 C11 C12 . . 123.6(6)
N3 C11 H11 . . 118.2
C12 C11 H11 . . 118.2
C13 C12 C11 . . 118.1(7)
C13 C12 H12 . . 120.9
C11 C12 H12 . . 120.9
C12 C13 C14 . . 119.9(6)
C12 C13 H13 . . 120.0
C14 C13 H13 . . 120.0
C13 C14 C15 . . 119.2(6)
C13 C14 H14 . . 120.4
C15 C14 H14 . . 120.4
N3 C15 C14 . . 121.7(5)
N3 C15 C16 . . 114.7(4)
C14 C15 C16 . . 123.6(5)
N4 C16 C17 . . 119.9(5)
N4 C16 C15 . . 115.9(4)
C17 C16 C15 . . 124.2(5)
C18 C17 C16 . . 119.7(6)
C18 C17 H17 . . 120.2
C16 C17 H17 . . 120.2
C19 C18 C17 . . 120.4(6)
C19 C18 H18 . . 119.8
C17 C18 H18 . . 119.8
C18 C19 C20 . . 117.6(6)
C18 C19 H19 . . 121.2
C20 C19 H19 . . 121.2
N4 C20 C19 . . 124.1(5)
N4 C20 H20 . . 117.9
C19 C20 H20 . . 117.9
C21A N5A Cu2 . . 174.5(4)
N5A C21A Cu1 . . 174.5(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
Cu1 C21A . 1.903(5) y
Cu1 N6 2_655 1.964(5) y
Cu1 N1 . 2.111(4) y
Cu1 N2 . 2.119(4) y
Cu2 N5A . 1.889(5) y
Cu2 N3 . 2.091(4) y
Cu2 N4 . 2.094(4) y
Cu2 S1A . 2.465(15) y
Cu2 S1B . 2.33(2) y
S1A C22 . 1.658(14) ?
S1B C22 . 1.64(2) ?
N6 C22 . 1.152(6) ?
N6 Cu1 2_645 1.964(4) ?
N1 C1 . 1.334(6) ?
N1 C5 . 1.351(6) ?
N2 C10 . 1.329(6) ?
N2 C6 . 1.353(5) ?
N3 C11 . 1.332(7) ?
N3 C15 . 1.359(6) ?
N4 C20 . 1.333(6) ?
N4 C16 . 1.353(6) ?
C1 C2 . 1.375(7) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.356(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.365(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.380(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.483(6) ?
C6 C7 . 1.387(6) ?
C7 C8 . 1.365(7) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.363(7) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.376(7) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.382(8) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.364(9) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.373(9) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.379(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.476(7) ?
C16 C17 . 1.392(7) ?
C17 C18 . 1.377(8) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.344(8) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.377(7) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
N5A C21A . 1.151(5) ?
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
N5A Cu2 S1A C22 . 12.1(10)
N3 Cu2 S1A C22 . -133.7(7)
N4 Cu2 S1A C22 . 148.5(8)
S1B Cu2 S1A C22 . -71(6)
N5A Cu2 S1B C22 . -7.1(12)
N3 Cu2 S1B C22 . -147.4(9)
N4 Cu2 S1B C22 . 134.0(9)
S1A Cu2 S1B C22 . 95(7)
Cu2 S1B C22 S1A . -109(7)
Cu2 S1A C22 S1B . 59(6)
C21A Cu1 N1 C1 . -70.8(5)
N6 Cu1 N1 C1 2_655 68.9(4)
N2 Cu1 N1 C1 . 175.3(5)
C21A Cu1 N1 C5 . 116.5(3)
N6 Cu1 N1 C5 2_655 -103.8(3)
N2 Cu1 N1 C5 . 2.6(3)
C21A Cu1 N2 C10 . 58.0(4)
N6 Cu1 N2 C10 2_655 -83.9(4)
N1 Cu1 N2 C10 . 178.9(4)
C21A Cu1 N2 C6 . -121.2(3)
N6 Cu1 N2 C6 2_655 97.0(3)
N1 Cu1 N2 C6 . -0.3(3)
N5A Cu2 N3 C11 . -44.5(5)
N4 Cu2 N3 C11 . -175.5(4)
S1B Cu2 N3 C11 . 90.0(6)
S1A Cu2 N3 C11 . 97.1(6)
N5A Cu2 N3 C15 . 137.1(3)
N4 Cu2 N3 C15 . 6.1(3)
S1B Cu2 N3 C15 . -88.4(5)
S1A Cu2 N3 C15 . -81.3(5)
N5A Cu2 N4 C20 . 52.6(5)
N3 Cu2 N4 C20 . -177.2(4)
S1B Cu2 N4 C20 . -82.2(7)
S1A Cu2 N4 C20 . -77.2(5)
N5A Cu2 N4 C16 . -139.7(3)
N3 Cu2 N4 C16 . -9.5(3)
S1B Cu2 N4 C16 . 85.5(7)
S1A Cu2 N4 C16 . 90.5(5)
C5 N1 C1 C2 . 0.0(8)
Cu1 N1 C1 C2 . -172.6(4)
N1 C1 C2 C3 . -0.9(9)
C1 C2 C3 C4 . 1.7(9)
C2 C3 C4 C5 . -1.7(9)
C1 N1 C5 C4 . 0.0(7)
Cu1 N1 C5 C4 . 173.5(4)
C1 N1 C5 C6 . -177.9(4)
Cu1 N1 C5 C6 . -4.4(5)
C3 C4 C5 N1 . 0.9(8)
C3 C4 C5 C6 . 178.5(5)
C10 N2 C6 C7 . 0.0(7)
Cu1 N2 C6 C7 . 179.2(4)
C10 N2 C6 C5 . 178.8(4)
Cu1 N2 C6 C5 . -1.9(5)
N1 C5 C6 N2 . 4.2(6)
C4 C5 C6 N2 . -173.6(4)
N1 C5 C6 C7 . -177.0(5)
C4 C5 C6 C7 . 5.2(7)
N2 C6 C7 C8 . 0.4(8)
C5 C6 C7 C8 . -178.4(5)
C6 C7 C8 C9 . -0.6(9)
C7 C8 C9 C10 . 0.5(9)
C6 N2 C10 C9 . -0.1(7)
Cu1 N2 C10 C9 . -179.3(4)
C8 C9 C10 N2 . -0.1(9)
C15 N3 C11 C12 . 0.7(8)
Cu2 N3 C11 C12 . -177.6(4)
N3 C11 C12 C13 . -0.2(10)
C11 C12 C13 C14 . -0.2(10)
C12 C13 C14 C15 . 0.1(9)
C11 N3 C15 C14 . -0.9(7)
Cu2 N3 C15 C14 . 177.7(4)
C11 N3 C15 C16 . 179.4(4)
Cu2 N3 C15 C16 . -2.1(5)
C13 C14 C15 N3 . 0.5(8)
C13 C14 C15 C16 . -179.8(5)
C20 N4 C16 C17 . -0.3(7)
Cu2 N4 C16 C17 . -169.0(4)
C20 N4 C16 C15 . -179.9(4)
Cu2 N4 C16 C15 . 11.4(5)
N3 C15 C16 N4 . -6.2(6)
C14 C15 C16 N4 . 174.0(5)
N3 C15 C16 C17 . 174.2(5)
C14 C15 C16 C17 . -5.5(8)
N4 C16 C17 C18 . -0.3(8)
C15 C16 C17 C18 . 179.2(5)
C16 C17 C18 C19 . 1.0(10)
C17 C18 C19 C20 . -1.0(10)
C16 N4 C20 C19 . 0.4(8)
Cu2 N4 C20 C19 . 167.7(4)
C18 C19 C20 N4 . 0.3(9)
