#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/93/2229309.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_2229309
loop_
_publ_author_name
'Wu, Shixi'
'Jiang, Wei'
'Li, Fengsheng'
'Liu, Li'
_publ_section_title
;
 catena-Poly[[[2-(pyridin-2-yldisulfanyl)pyridine-κ²N,S]copper(I)]-μ~1,5~-dicyanamido]
;
_journal_coeditor_code           ZQ2085
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m285
_journal_paper_doi               10.1107/S1600536811002728
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C2 N3) (C10 H8 N2 S2)]'
_chemical_formula_moiety         'C12 H8 Cu N5 S2'
_chemical_formula_sum            'C12 H8 Cu N5 S2'
_chemical_formula_weight         349.92
_chemical_name_systematic
;
catena-Poly[[[2-(pyridin-2-yldisulfanyl)pyridine-
κ²N,S]copper(I)]-μ~1,5~-dicyanamido]
;
_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           'SHELXTL (Sheldrick, 2008)'
_cell_angle_alpha                84.19(3)
_cell_angle_beta                 80.63(3)
_cell_angle_gamma                70.93(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6294(15)
_cell_length_b                   9.5964(19)
_cell_length_c                   10.202(2)
_cell_measurement_reflns_used    3088
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.95
_cell_volume                     695.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6615
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+0.0204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                2301
_reflns_number_total             2669
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2085.cif
_cod_data_source_block           I
_cod_original_cell_volume        695.6(2)
_cod_database_code               2229309
_cod_database_fobs_code          2229309
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_disorder_assembly
_atom_site_disorder_group
Cu Cu1 -0.03943(3) 0.83530(3) 0.16964(3) 0.05693(13) Uani d . 1 . .
S S1 -0.00326(7) 0.67390(7) 0.37486(5) 0.05609(17) Uani d . 1 . .
S S2 0.11161(9) 0.47767(7) 0.28919(5) 0.06255(18) Uani d . 1 . .
N N1 -0.3026(2) 0.9293(2) 0.16879(19) 0.0580(5) Uani d . 1 . .
N N2 0.1131(2) 0.9633(2) 0.17961(19) 0.0599(5) Uani d . 1 . .
N N3 -0.6377(2) 1.0592(2) 0.2077(2) 0.0694(6) Uani d . 1 . .
N N4 0.3589(3) 0.6469(2) 0.38308(18) 0.0610(5) Uani d . 1 . .
N N5 0.1249(2) 0.65814(18) 0.06703(15) 0.0464(4) Uani d . 1 . .
C C1 -0.4605(3) 0.9840(2) 0.1839(2) 0.0489(5) Uani d . 1 . .
C C2 0.2361(3) 1.0016(2) 0.1905(2) 0.0480(5) Uani d . 1 . .
C C3 0.1841(3) 0.7106(2) 0.43562(18) 0.0452(4) Uani d . 1 . .
C C4 0.1311(3) 0.8103(3) 0.5330(2) 0.0612(6) Uani d . 1 . .
H H4 0.0059 0.8499 0.5684 0.073 Uiso calc R 1 . .
C C5 0.2682(4) 0.8504(3) 0.5770(2) 0.0709(7) Uani d . 1 . .
H H5 0.2372 0.9197 0.6414 0.085 Uiso calc R 1 . .
C C6 0.4516(4) 0.7863(3) 0.5242(2) 0.0692(7) Uani d . 1 . .
H H6 0.5475 0.8109 0.5519 0.083 Uiso calc R 1 . .
C C7 0.4889(3) 0.6858(3) 0.4302(2) 0.0695(7) Uani d . 1 . .
H H7 0.6136 0.6409 0.3963 0.083 Uiso calc R 1 . .
C C8 0.1811(3) 0.5212(2) 0.11824(18) 0.0462(5) Uani d . 1 . .
C C9 0.2919(4) 0.4027(2) 0.0454(2) 0.0627(6) Uani d . 1 . .
H H9 0.3245 0.3078 0.0850 0.075 Uiso calc R 1 . .
C C10 0.3528(4) 0.4264(3) -0.0852(2) 0.0681(7) Uani d . 1 . .
H H10 0.4289 0.3484 -0.1362 0.082 Uiso calc R 1 . .
C C11 0.2996(4) 0.5682(3) -0.1403(2) 0.0660(6) Uani d . 1 . .
H H11 0.3402 0.5877 -0.2292 0.079 Uiso calc R 1 . .
C C12 0.1868(3) 0.6795(2) -0.0633(2) 0.0568(5) Uani d . 1 . .
H H12 0.1505 0.7748 -0.1019 0.068 Uiso calc R 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'
Cu Cu 0.3201 1.2651 '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'
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
N1 Cu1 N2 . . 117.16(8) ?
N1 Cu1 N5 . . 126.58(8) ?
N2 Cu1 N5 . . 107.60(7) ?
N1 Cu1 S1 . . 106.75(7) ?
N2 Cu1 S1 . . 104.29(6) ?
N5 Cu1 S1 . . 87.90(5) ?
C3 S1 S2 . . 105.95(8) ?
C3 S1 Cu1 . . 102.35(7) ?
S2 S1 Cu1 . . 98.20(4) ?
C8 S2 S1 . . 105.52(8) ?
C1 N1 Cu1 . . 172.06(19) ?
C2 N2 Cu1 . . 161.63(17) ?
C2 N3 C1 1_455 . 120.23(19) ?
C3 N4 C7 . . 115.9(2) ?
C8 N5 C12 . . 116.52(18) ?
C8 N5 Cu1 . . 124.88(13) ?
C12 N5 Cu1 . . 118.59(14) ?
N1 C1 N3 . . 173.2(2) ?
N2 C2 N3 . 1_655 173.5(2) ?
N4 C3 C4 . . 124.4(2) ?
N4 C3 S1 . . 119.92(16) ?
C4 C3 S1 . . 115.61(16) ?
C3 C4 C5 . . 118.1(2) ?
C3 C4 H4 . . 120.9 ?
C5 C4 H4 . . 120.9 ?
C6 C5 C4 . . 118.9(2) ?
C6 C5 H5 . . 120.6 ?
C4 C5 H5 . . 120.6 ?
C7 C6 C5 . . 118.1(2) ?
C7 C6 H6 . . 121.0 ?
C5 C6 H6 . . 121.0 ?
N4 C7 C6 . . 124.6(2) ?
N4 C7 H7 . . 117.7 ?
C6 C7 H7 . . 117.7 ?
N5 C8 C9 . . 123.48(18) ?
N5 C8 S2 . . 121.22(16) ?
C9 C8 S2 . . 115.29(16) ?
C10 C9 C8 . . 119.1(2) ?
C10 C9 H9 . . 120.5 ?
C8 C9 H9 . . 120.5 ?
C9 C10 C11 . . 118.6(2) ?
C9 C10 H10 . . 120.7 ?
C11 C10 H10 . . 120.7 ?
C12 C11 C10 . . 119.2(2) ?
C12 C11 H11 . . 120.4 ?
C10 C11 H11 . . 120.4 ?
N5 C12 C11 . . 123.1(2) ?
N5 C12 H12 . . 118.5 ?
C11 C12 H12 . . 118.5 ?
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
Cu1 N1 . 1.9143(18) ?
Cu1 N2 . 1.967(2) ?
Cu1 N5 . 2.0244(18) ?
Cu1 S1 . 2.4720(10) ?
S1 C3 . 1.792(2) ?
S1 S2 . 2.0207(11) ?
S2 C8 . 1.787(2) ?
N1 C1 . 1.138(3) ?
N2 C2 . 1.138(3) ?
N3 C2 1_455 1.298(3) ?
N3 C1 . 1.303(3) ?
N4 C3 . 1.319(3) ?
N4 C7 . 1.337(3) ?
N5 C8 . 1.322(3) ?
N5 C12 . 1.356(3) ?
C2 N3 1_655 1.298(3) ?
C3 C4 . 1.369(3) ?
C4 C5 . 1.377(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.373(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.361(4) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.378(3) ?
C9 C10 . 1.360(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.375(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.359(3) ?
C11 H11 . 0.9300 ?
C12 H12 . 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
C9 H9 N3 1_645 0.93 2.53 3.453(3) 171
