#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/51/2225106.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_2225106
loop_
_publ_author_name
'Wu, Yiming'
'Meng, Qinglong'
'Zhang, Chi'
_publ_section_title
;
 Poly[(μ₂-3,6-di-4-pyridyl-1,2,4,5-tetrazine)(μ₂-thiocyanato)copper(I)]
;
_journal_coeditor_code           SI2230
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m217
_journal_paper_doi               10.1107/S1600536810001431
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (N C S) (C12 H8 N6)]'
_chemical_formula_moiety         'C13 H8 Cu N7 S'
_chemical_formula_sum            'C13 H8 Cu N7 S'
_chemical_formula_weight         357.88
_chemical_name_systematic
;
Poly[(μ₂-3,6-di-4-pyridyl-1,2,4,5-tetrazine)(μ₂-thiocyanato)copper(I)]
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                90.00
_cell_angle_beta                 104.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8640(12)
_cell_length_b                   18.510(4)
_cell_length_c                   6.3993(13)
_cell_measurement_reflns_used    2914
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      28.8760
_cell_measurement_theta_min      3.2871
_cell_volume                     672.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       dtprofit.ref
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3288
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  0.7379
_exptl_absorpt_correction_T_min  0.4453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0327
_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)+(0.0163P)²+0.7211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                1304
_reflns_number_total             1373
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2230.cif
_cod_data_source_block           I
_cod_original_cell_volume        672.7(2)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2225106
_cod_database_fobs_code          2225106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 -0.50890(7) 0.2500 -0.44195(7) 0.03870(15) Uani d S 1 . .
S S1 -0.83431(16) 0.2500 -0.71812(15) 0.0502(3) Uani d S 1 . .
N N1 -0.5137(3) 0.16473(11) -0.2265(3) 0.0379(5) Uani d . 1 . .
N N2 -1.2068(5) 0.2500 -0.5169(5) 0.0454(7) Uani d S 1 . .
N N3 -0.7033(4) 0.00418(13) 0.3425(3) 0.0465(5) Uani d . 1 . .
N N4 -0.3006(4) 0.03426(13) 0.4828(3) 0.0467(5) Uani d . 1 . .
C C1 -0.7064(4) 0.12996(14) -0.2042(4) 0.0407(6) Uani d . 1 . .
H H1A -0.8441 0.1346 -0.3131 0.049 Uiso calc R 1 . .
C C2 -0.5081(4) 0.07992(13) 0.1348(4) 0.0351(5) Uani d . 1 . .
C C3 -0.7118(4) 0.08763(14) -0.0286(4) 0.0407(6) Uani d . 1 . .
H H3A -0.8500 0.0646 -0.0198 0.049 Uiso calc R 1 . .
C C4 -0.5051(4) 0.03705(13) 0.3302(4) 0.0373(5) Uani d . 1 . .
C C5 -0.3166(5) 0.15430(15) -0.0716(4) 0.0436(6) Uani d . 1 . .
H H5A -0.1789 0.1761 -0.0871 0.052 Uiso calc R 1 . .
C C6 -0.3058(4) 0.11312(14) 0.1092(4) 0.0417(6) Uani d . 1 . .
H H6A -0.1643 0.1077 0.2129 0.050 Uiso calc R 1 . .
C C7 -1.0503(6) 0.2500 -0.5953(5) 0.0374(8) Uani d S 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0309(2) 0.0500(3) 0.0350(2) 0.000 0.00798(17) 0.000
S1 0.0272(4) 0.0901(8) 0.0326(5) 0.000 0.0059(3) 0.000
N1 0.0372(11) 0.0403(11) 0.0357(11) 0.0029(9) 0.0079(9) 0.0063(9)
N2 0.0297(15) 0.057(2) 0.0506(19) 0.000 0.0111(14) 0.000
N3 0.0462(13) 0.0554(14) 0.0363(11) -0.0009(11) 0.0070(9) 0.0117(10)
N4 0.0458(13) 0.0558(14) 0.0369(11) -0.0005(11) 0.0075(10) 0.0097(10)
C1 0.0349(13) 0.0462(14) 0.0386(13) 0.0031(11) 0.0047(10) 0.0071(11)
C2 0.0429(13) 0.0324(12) 0.0305(11) 0.0032(10) 0.0101(10) -0.0016(10)
C3 0.0353(12) 0.0444(14) 0.0432(14) 0.0002(11) 0.0112(11) 0.0081(11)
C4 0.0430(14) 0.0361(13) 0.0334(12) 0.0040(11) 0.0105(10) -0.0004(10)
C5 0.0376(13) 0.0484(15) 0.0426(14) -0.0044(12) 0.0060(11) 0.0072(12)
C6 0.0391(13) 0.0483(15) 0.0340(13) -0.0009(11) 0.0024(10) 0.0035(11)
C7 0.0297(17) 0.046(2) 0.0330(17) 0.000 0.0008(14) 0.000
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'
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'
H H 0.0000 0.0000 '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
N2 Cu1 N1 1_655 4_565 108.87(8) ?
N2 Cu1 N1 1_655 . 108.87(8) ?
N1 Cu1 N1 4_565 . 97.43(11) ?
N2 Cu1 S1 1_655 . 116.81(10) ?
N1 Cu1 S1 4_565 . 111.55(6) ?
N1 Cu1 S1 . . 111.55(6) ?
C7 S1 Cu1 . . 103.11(12) ?
C5 N1 C1 . . 116.6(2) ?
C5 N1 Cu1 . . 116.43(17) ?
C1 N1 Cu1 . . 125.52(16) ?
C7 N2 Cu1 . 1_455 168.8(3) ?
N4 N3 C4 3_456 . 117.7(2) ?
N3 N4 C4 3_456 . 117.3(2) ?
N1 C1 C3 . . 123.5(2) ?
N1 C1 H1A . . 118.2 ?
C3 C1 H1A . . 118.2 ?
C6 C2 C3 . . 118.0(2) ?
C6 C2 C4 . . 120.7(2) ?
C3 C2 C4 . . 121.4(2) ?
C1 C3 C2 . . 119.0(2) ?
C1 C3 H3A . . 120.5 ?
C2 C3 H3A . . 120.5 ?
N3 C4 N4 . . 125.0(2) ?
N3 C4 C2 . . 118.0(2) ?
N4 C4 C2 . . 117.1(2) ?
N1 C5 C6 . . 123.7(2) ?
N1 C5 H5A . . 118.1 ?
C6 C5 H5A . . 118.1 ?
C5 C6 C2 . . 119.1(2) ?
C5 C6 H6A . . 120.5 ?
C2 C6 H6A . . 120.5 ?
N2 C7 S1 . . 177.5(3) ?
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 N2 1_655 1.948(3) yes
Cu1 N1 4_565 2.100(2) yes
Cu1 N1 . 2.100(2) yes
Cu1 S1 . 2.2550(13) yes
S1 C7 . 1.648(4) ?
N1 C5 . 1.336(3) ?
N1 C1 . 1.339(3) ?
N2 C7 . 1.150(4) ?
N2 Cu1 1_455 1.948(3) ?
N3 N4 3_456 1.321(3) ?
N3 C4 . 1.332(3) ?
N4 N3 3_456 1.321(3) ?
N4 C4 . 1.346(3) ?
C1 C3 . 1.377(3) ?
C1 H1A . 0.9300 ?
C2 C6 . 1.381(3) ?
C2 C3 . 1.385(3) ?
C2 C4 . 1.477(3) ?
C3 H3A . 0.9300 ?
C5 C6 . 1.374(3) ?
C5 H5A . 0.9300 ?
C6 H6A . 0.9300 ?
