#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/97/2219795.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_2219795
loop_
_publ_author_name
'Wriedt, Mario'
'Sellmer, Sina'
'Näther, Christian'
_publ_section_title
Poly[μ-4,4'-bipyridine-κ²N:N'-μ-thiocyanato-κ²N:S-copper(I)]
_journal_coeditor_code           BT2809
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1424
_journal_page_last               m1425
_journal_paper_doi               10.1107/S1600536808033175
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (N C S) (C10 H8 N2)]'
_chemical_formula_moiety         'C11 H8 Cu N3 S'
_chemical_formula_sum            'C11 H8 Cu N3 S'
_chemical_formula_weight         277.80
_chemical_name_systematic
;
Poly[μ-4,4'-bipyridine-κ²N:N'-μ-thiocyanato-κ²N:S-
copper(I)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4340(4)
_cell_length_b                   12.2530(5)
_cell_length_c                   15.3806(6)
_cell_measurement_reflns_used    23129
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      1.66
_cell_volume                     2154.83(14)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-II'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23916
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  2
_diffrn_standards_number         23129
_exptl_absorpt_coefficient_mu    2.191
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.434
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0465
_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)+(0.0317P)²+1.4342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                2567
_reflns_number_total             2915
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2809.cif
_cod_data_source_block           I
_cod_database_code               2219795
_cod_database_fobs_code          2219795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Cu Cu1 0.44386(3) 0.58247(3) 0.28065(2) 0.03676(11) Uani d . 1
N N1 0.42996(19) 0.45592(18) 0.37017(14) 0.0353(5) Uani d . 1
N N2 0.4249(2) 0.01317(17) 0.66651(14) 0.0361(5) Uani d . 1
C C1 0.3680(2) 0.4601(2) 0.44384(17) 0.0385(6) Uani d . 1
H H1 0.3252 0.5247 0.4561 0.046 Uiso calc R 1
C C2 0.3631(2) 0.3757(2) 0.50299(17) 0.0388(6) Uani d . 1
H H2 0.3176 0.3825 0.5544 0.047 Uiso calc R 1
C C3 0.4252(2) 0.2806(2) 0.48664(16) 0.0325(5) Uani d . 1
C C4 0.4902(2) 0.2762(2) 0.41074(17) 0.0372(5) Uani d . 1
H H4 0.5350 0.2132 0.3972 0.045 Uiso calc R 1
C C5 0.4892(2) 0.3641(2) 0.35506(17) 0.0387(6) Uani d . 1
H H5 0.5332 0.3591 0.3028 0.046 Uiso calc R 1
C C6 0.4236(2) 0.18673(19) 0.54777(15) 0.0314(5) Uani d . 1
C C7 0.3241(2) 0.1573(2) 0.59312(19) 0.0404(6) Uani d . 1
H H7 0.2532 0.1963 0.5845 0.048 Uiso calc R 1
C C8 0.3280(2) 0.0711(2) 0.65107(18) 0.0414(6) Uani d . 1
H H8 0.2585 0.0521 0.6813 0.050 Uiso calc R 1
C C9 0.5207(2) 0.0408(2) 0.62150(17) 0.0389(6) Uani d . 1
H H9 0.5902 -0.0001 0.6308 0.047 Uiso calc R 1
C C10 0.5238(2) 0.1255(2) 0.56241(17) 0.0375(6) Uani d . 1
H H10 0.5939 0.1417 0.5320 0.045 Uiso calc R 1
N N11 0.6066(2) 0.6321(2) 0.26898(16) 0.0419(5) Uani d . 1
C C11 0.6915(2) 0.6652(2) 0.23866(16) 0.0342(5) Uani d . 1
S S11 0.81061(6) 0.71667(6) 0.19394(5) 0.04387(18) 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'
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
_geom_angle_publ_flag
N11 Cu1 N1 . . 111.31(9) y
N11 Cu1 N2 . 7_565 101.07(9) y
N1 Cu1 N2 . 7_565 97.36(9) y
N11 Cu1 S11 . 6_556 115.22(7) y
N1 Cu1 S11 . 6_556 111.96(6) y
N2 Cu1 S11 7_565 6_556 118.21(6) y
C5 N1 C1 . . 116.7(2) ?
C5 N1 Cu1 . . 118.34(17) ?
C1 N1 Cu1 . . 124.96(18) ?
C8 N2 C9 . . 116.8(2) ?
C8 N2 Cu1 . 7_566 121.67(18) n
C9 N2 Cu1 . 7_566 118.92(18) n
N1 C1 C2 . . 123.5(3) ?
N1 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C1 C2 C3 . . 119.3(2) ?
C1 C2 H2 . . 120.4 ?
C3 C2 H2 . . 120.4 ?
C4 C3 C2 . . 117.4(2) ?
C4 C3 C6 . . 120.7(2) ?
C2 C3 C6 . . 121.9(2) ?
C5 C4 C3 . . 119.4(2) ?
C5 C4 H4 . . 120.3 ?
C3 C4 H4 . . 120.3 ?
N1 C5 C4 . . 123.8(2) ?
N1 C5 H5 . . 118.1 ?
C4 C5 H5 . . 118.1 ?
C7 C6 C10 . . 117.2(2) ?
C7 C6 C3 . . 122.1(2) ?
C10 C6 C3 . . 120.7(2) ?
C6 C7 C8 . . 119.8(3) ?
C6 C7 H7 . . 120.1 ?
C8 C7 H7 . . 120.1 ?
N2 C8 C7 . . 123.2(3) ?
N2 C8 H8 . . 118.4 ?
C7 C8 H8 . . 118.4 ?
N2 C9 C10 . . 123.5(3) ?
N2 C9 H9 . . 118.3 ?
C10 C9 H9 . . 118.3 ?
C9 C10 C6 . . 119.5(2) ?
C9 C10 H10 . . 120.3 ?
C6 C10 H10 . . 120.3 ?
C11 N11 Cu1 . . 160.8(2) n
N11 C11 S11 . . 177.9(2) n
C11 S11 Cu1 . 6_656 101.83(9) n
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 N11 . 1.966(2) y
Cu1 N1 . 2.080(2) y
Cu1 N2 7_565 2.122(2) y
Cu1 S11 6_556 2.2755(8) y
N1 C5 . 1.333(3) ?
N1 C1 . 1.337(3) ?
N2 C8 . 1.336(4) ?
N2 C9 . 1.339(3) ?
N2 Cu1 7_566 2.122(2) n
C1 C2 . 1.379(4) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.388(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.385(4) ?
C3 C6 . 1.485(3) ?
C4 C5 . 1.376(4) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C6 C7 . 1.382(4) ?
C6 C10 . 1.388(4) ?
C7 C8 . 1.383(4) ?
C7 H7 . 0.9500 ?
C8 H8 . 0.9500 ?
C9 C10 . 1.380(4) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
N11 C11 . 1.151(3) y
C11 S11 . 1.651(3) y
S11 Cu1 6_656 2.2755(8) ?
