#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/76/2207642.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_2207642
loop_
_publ_author_name
'Chen, Guang'
'Bai, Zhi-Ping'
'Qu, Sheng-Ju'
_publ_section_title
;
 catena-Poly[[dipyridylcopper(II)]-di-μ-thiocyanato]
;
_journal_coeditor_code           SJ6148
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2718
_journal_page_last               m2719
_journal_paper_doi               10.1107/S1600536805036998
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (N C S)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C12 H10 Cu N4 S2'
_chemical_formula_sum            'C12 H10 Cu N4 S2'
_chemical_formula_weight         337.90
_chemical_name_systematic
;
catena-Poly[[dipyridylcopper(II)]di-μ-thiocyanato]
;
_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                91.7370(10)
_cell_angle_beta                 97.0430(10)
_cell_angle_gamma                115.6390(10)
_cell_formula_units_Z            3
_cell_length_a                   8.528(2)
_cell_length_b                   9.1280(10)
_cell_length_c                   15.3710(10)
_cell_measurement_reflns_used    2902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.5
_cell_volume                     1065.9(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9264
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.820
_exptl_absorpt_correction_T_max  0.6796
_exptl_absorpt_correction_T_min  0.5935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             513
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.572
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0357
_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)+(0.0534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                3626
_reflns_number_total             4737
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj6148.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               2207642
_cod_database_fobs_code          2207642
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
Cu1 0.82820(3) 0.82329(3) 0.838037(14) 0.03881(11) Uani d . 1 Cu
Cu2 0.5000 0.5000 0.5000 0.03943(12) Uani d S 1 Cu
S1 0.56164(8) 0.85022(8) 0.55650(4) 0.05176(17) Uani d . 1 S
S2 1.13340(8) 0.84056(8) 1.11709(4) 0.04764(16) Uani d . 1 S
S3 0.22598(8) 0.51965(8) 0.21947(4) 0.04999(16) Uani d . 1 S
N1 0.6970(2) 0.8330(2) 0.72804(11) 0.0409(4) Uani d . 1 N
N2 0.9589(2) 0.8136(2) 0.94783(12) 0.0455(5) Uani d . 1 N
N3 1.0579(2) 0.9194(2) 0.78488(11) 0.0403(4) Uani d . 1 N
N4 0.6027(2) 0.7243(2) 0.89389(11) 0.0406(4) Uani d . 1 N
N5 0.4136(2) 0.5298(2) 0.38288(11) 0.0422(4) Uani d . 1 N
N6 0.2512(2) 0.4149(2) 0.53113(11) 0.0394(4) Uani d . 1 N
C1 0.6416(3) 0.8412(2) 0.65688(13) 0.0342(4) Uani d . 1 C
C2 1.0307(3) 0.8254(2) 1.01843(14) 0.0357(4) Uani d . 1 C
C3 1.0951(3) 1.0405(3) 0.73259(14) 0.0512(6) Uani d . 1 C
H3 1.0122 1.0801 0.7185 0.061 Uiso calc R 1 H
C4 1.2498(3) 1.1091(3) 0.69878(17) 0.0652(7) Uani d . 1 C
H4 1.2703 1.1930 0.6624 0.078 Uiso calc R 1 H
C5 1.3737(3) 1.0535(3) 0.71886(19) 0.0669(8) Uani d . 1 C
H5 1.4799 1.0989 0.6969 0.080 Uiso calc R 1 H
C6 1.3376(3) 0.9296(3) 0.77209(18) 0.0665(7) Uani d . 1 C
H6 1.4191 0.8887 0.7869 0.080 Uiso calc R 1 H
C7 1.1795(3) 0.8657(3) 0.80365(15) 0.0533(6) Uani d . 1 C
H7 1.1564 0.7811 0.8398 0.064 Uiso calc R 1 H
C8 0.4593(3) 0.5974(3) 0.85356(15) 0.0506(6) Uani d . 1 C
H8 0.4625 0.5545 0.7985 0.061 Uiso calc R 1 H
C9 0.3063(3) 0.5265(3) 0.88944(18) 0.0626(7) Uani d . 1 C
H9 0.2085 0.4379 0.8592 0.075 Uiso calc R 1 H
C10 0.3006(3) 0.5889(3) 0.97062(19) 0.0673(8) Uani d . 1 C
H10 0.1991 0.5432 0.9966 0.081 Uiso calc R 1 H
C11 0.4457(3) 0.7184(3) 1.01205(17) 0.0669(7) Uani d . 1 C
H11 0.4445 0.7634 1.0669 0.080 Uiso calc R 1 H
C12 0.5947(3) 0.7830(3) 0.97302(14) 0.0525(6) Uani d . 1 C
H12 0.6939 0.8711 1.0028 0.063 Uiso calc R 1 H
C13 0.3345(3) 0.5246(2) 0.31523(13) 0.0338(4) Uani d . 1 C
C14 0.2214(3) 0.4751(3) 0.60401(15) 0.0487(5) Uani d . 1 C
H14 0.3160 0.5577 0.6401 0.058 Uiso calc R 1 H
C15 0.0573(3) 0.4206(3) 0.62815(17) 0.0618(7) Uani d . 1 C
H15 0.0417 0.4662 0.6794 0.074 Uiso calc R 1 H
C16 -0.0828(3) 0.2989(3) 0.57643(19) 0.0644(7) Uani d . 1 C
H16 -0.1952 0.2600 0.5916 0.077 Uiso calc R 1 H
C17 -0.0540(3) 0.2358(3) 0.50222(18) 0.0665(7) Uani d . 1 C
H17 -0.1468 0.1517 0.4662 0.080 Uiso calc R 1 H
C18 0.1136(3) 0.2972(3) 0.48053(15) 0.0519(6) Uani d . 1 C
H18 0.1310 0.2549 0.4288 0.062 Uiso calc R 1 H
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
N2 Cu1 N1 . . 179.93(6) y
N2 Cu1 N4 . . 88.88(7) y
N1 Cu1 N4 . . 91.06(7) y
N2 Cu1 N3 . . 89.46(7) y
N1 Cu1 N3 . . 90.60(7) y
N4 Cu1 N3 . . 178.19(6) y
S2 Cu1 N1 2_777 . 84.7(2) y
S2 Cu1 N2 2_777 . 95.2(2) y
S2 Cu1 N3 2_777 . 90.3(2) y
S2 Cu1 N4 2_777 . 90.6(2) y
S3 Cu1 N1 2_666 . 91.4(2) y
S3 Cu1 N2 2_666 . 88.7(2) y
S3 Cu1 N3 2_666 . 89.9(2) y
S3 Cu1 N4 2_666 . 89.36(5) y
S2 Cu1 S3 2_777 2_666 176.1(2) y
N5 Cu2 N5 . 2_666 180.0 y
N5 Cu2 N6 . . 89.70(7) y
N5 Cu2 N6 2_666 . 90.30(7) y
N5 Cu2 N6 . 2_666 90.30(7) ?
N5 Cu2 N6 2_666 2_666 89.70(7) ?
N6 Cu2 N6 . 2_666 180.0 y
S1 Cu2 N5 . . 87.71(5) y
S1 Cu2 N5 . 2_666 92.3(2) y
S1 Cu2 N6 . . 89.11(5) y
S1 Cu2 N6 . 2_666 90.9(2) y
S1 Cu2 N5 2_666 . 92.3(2) y
S1 Cu2 N5 2_666 2_666 87.7(2) y
S1 Cu2 N6 2_666 . 90.9(2) y
S1 Cu2 N6 2_666 2_666 89.1(2) y
S1 Cu2 S1 . 2_666 180.0 y
C1 N1 Cu1 . . 169.30(18) ?
C2 N2 Cu1 . . 169.77(19) ?
C7 N3 C3 . . 116.90(18) ?
C7 N3 Cu1 . . 120.80(14) ?
C3 N3 Cu1 . . 122.27(15) ?
C8 N4 C12 . . 117.21(19) ?
C8 N4 Cu1 . . 121.44(15) ?
C12 N4 Cu1 . . 121.34(15) ?
C13 N5 Cu2 . . 167.80(17) ?
C18 N6 C14 . . 117.41(19) ?
C18 N6 Cu2 . . 121.84(15) ?
C14 N6 Cu2 . . 120.75(14) ?
N1 C1 S1 . . 179.3(2) ?
N2 C2 S2 . . 179.1(2) ?
N3 C3 C4 . . 122.9(2) ?
N3 C3 H3 . . 118.5 ?
C4 C3 H3 . . 118.5 ?
C5 C4 C3 . . 119.6(2) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C6 C5 C4 . . 118.2(2) ?
C6 C5 H5 . . 120.9 ?
C4 C5 H5 . . 120.9 ?
C5 C6 C7 . . 119.4(2) ?
C5 C6 H6 . . 120.3 ?
C7 C6 H6 . . 120.3 ?
N3 C7 C6 . . 123.0(2) ?
N3 C7 H7 . . 118.5 ?
C6 C7 H7 . . 118.5 ?
N4 C8 C9 . . 123.1(2) ?
N4 C8 H8 . . 118.5 ?
C9 C8 H8 . . 118.5 ?
C10 C9 C8 . . 118.8(2) ?
C10 C9 H9 . . 120.6 ?
C8 C9 H9 . . 120.6 ?
C11 C10 C9 . . 118.5(2) ?
C11 C10 H10 . . 120.7 ?
C9 C10 H10 . . 120.7 ?
C10 C11 C12 . . 119.9(2) ?
C10 C11 H11 . . 120.1 ?
C12 C11 H11 . . 120.1 ?
N4 C12 C11 . . 122.5(2) ?
N4 C12 H12 . . 118.8 ?
C11 C12 H12 . . 118.8 ?
N5 C13 S3 . . 179.1(2) ?
N6 C14 C15 . . 122.8(2) ?
N6 C14 H14 . . 118.6 ?
C15 C14 H14 . . 118.6 ?
C16 C15 C14 . . 119.4(2) ?
C16 C15 H15 . . 120.3 ?
C14 C15 H15 . . 120.3 ?
C17 C16 C15 . . 118.3(2) ?
C17 C16 H16 . . 120.9 ?
C15 C16 H16 . . 120.9 ?
C16 C17 C18 . . 119.7(2) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
N6 C18 C17 . . 122.3(2) ?
N6 C18 H18 . . 118.9 ?
C17 C18 H18 . . 118.9 ?
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 . 1.932(2) y
Cu1 N1 . 1.936(2) y
Cu1 N4 . 2.049(2) y
Cu1 N3 . 2.055(2) y
Cu1 S2 2_777 2.991(2) y
Cu1 S3 2_666 3.045(2) y
Cu2 N5 . 1.933(2) y
Cu2 N5 2_666 1.933(2) y
Cu2 N6 . 2.044(2) y
Cu2 N6 2_666 2.044(2) y
Cu2 S1 . 3.085(2) y
Cu2 S1 2_666 3.085(2) y
S1 C1 . 1.628(2) ?
S2 C2 . 1.626(2) ?
S3 C13 . 1.628(2) ?
N1 C1 . 1.155(3) ?
N2 C2 . 1.156(3) ?
N3 C7 . 1.332(2) ?
N3 C3 . 1.335(3) ?
N4 C8 . 1.329(3) ?
N4 C12 . 1.336(3) ?
N5 C13 . 1.156(3) ?
N6 C18 . 1.331(3) ?
N6 C14 . 1.332(3) ?
C3 C4 . 1.370(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.364(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.364(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.375(3) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.376(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.371(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.353(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.372(3) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C14 C15 . 1.371(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.363(3) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.358(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.379(3) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139068773
