#------------------------------------------------------------------------------
#$Date: 2026-02-17 02:53:08 +0100 (Tue 17 de Feb de 2026) $
#$Revision: 304451 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/42/7064275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7064275
loop_
_publ_author_name
'Roy, Indrani'
'Sarkar, Tapan'
'Brandao, Paula'
'Banerjee, Abhijit'
'Saha, Sandip'
'Bera, Manindranath'
_publ_section_title
;
 Thiocyanato-bridged new copper(ii) 1D polymeric chains: structures,
 electrical properties, catecholase activity and DFT studies
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3065
_journal_page_last               3077
_journal_paper_doi               10.1039/D5NJ04496K
_journal_volume                  50
_journal_year                    2026
_chemical_formula_sum            'C13 H16 Cl Cu N3 O S'
_chemical_formula_weight         361.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-11-18 deposited with the CCDC.	2026-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.18(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.999(4)
_cell_length_b                   21.072(13)
_cell_length_c                   12.373(8)
_cell_measurement_reflns_used    770
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.90
_cell_volume                     1559.9(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23745
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.614
_diffrn_reflns_theta_min         2.542
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0827P)²+1.1491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2583
_reflns_number_total             2736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj04496k2.cif
_cod_data_source_block           f
_cod_original_cell_volume        1559.8(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7064275
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.535
_shelx_estimated_absorpt_t_max   0.935
loop_
_space_group_symop_operation_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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21594(5) 0.69194(2) 0.54326(3) 0.0233(2) Uani 1 1 d . . . . .
S1 S 0.93132(12) 0.74185(4) 0.70730(6) 0.0326(2) Uani 1 1 d . . . . .
Cl1 Cl -0.31278(14) 0.40428(4) 0.72225(8) 0.0444(3) Uani 1 1 d . . . . .
O1 O 0.2870(3) 0.61444(10) 0.61852(19) 0.0345(5) Uani 1 1 d . . . . .
N1 N -0.0546(4) 0.65576(11) 0.47151(18) 0.0239(5) Uani 1 1 d . . . . .
N2 N 0.1458(4) 0.76856(12) 0.4425(2) 0.0281(5) Uani 1 1 d . . . . .
H2A H 0.214(7) 0.7591(19) 0.382(4) 0.042(10) Uiso 1 1 d . . . . .
N3 N 0.5030(4) 0.72645(12) 0.6038(2) 0.0323(6) Uani 1 1 d . . . . .
C1 C 0.1452(5) 0.56929(13) 0.6382(2) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.2152(5) 0.52065(14) 0.7132(3) 0.0312(6) Uani 1 1 d . . . . .
H2 H 0.362018 0.522401 0.747477 0.037 Uiso 1 1 calc R U . . .
C3 C 0.0773(5) 0.47112(14) 0.7378(3) 0.0324(7) Uani 1 1 d . . . . .
H3 H 0.129608 0.439298 0.787822 0.039 Uiso 1 1 calc R U . . .
C4 C -0.1411(5) 0.46803(14) 0.6884(3) 0.0309(6) Uani 1 1 d . . . . .
C5 C -0.2169(5) 0.51304(14) 0.6150(3) 0.0294(6) Uani 1 1 d . . . . .
H5 H -0.364443 0.510169 0.581813 0.035 Uiso 1 1 calc R U . . .
C6 C -0.0761(5) 0.56413(13) 0.5882(2) 0.0245(6) Uani 1 1 d . . . . .
C7 C -0.1605(5) 0.60704(13) 0.5036(2) 0.0262(6) Uani 1 1 d . . . . .
H7 H -0.304408 0.598624 0.469350 0.031 Uiso 1 1 calc R U . . .
C8 C -0.1508(6) 0.69423(13) 0.3806(3) 0.0319(7) Uani 1 1 d . . . . .
H8A H -0.315019 0.688515 0.372631 0.038 Uiso 1 1 calc R U . . .
H8B H -0.088468 0.680697 0.312385 0.038 Uiso 1 1 calc R U . . .
C9 C -0.0943(5) 0.76371(14) 0.4034(2) 0.0291(6) Uani 1 1 d . . . . .
H9A H -0.123226 0.789082 0.336537 0.035 Uiso 1 1 calc R U . . .
H9B H -0.189004 0.780497 0.459125 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2093(6) 0.83212(16) 0.4845(3) 0.0395(8) Uani 1 1 d . . . . .
H10A H 0.370817 0.831702 0.507541 0.047 Uiso 1 1 calc R U . . .
H10B H 0.127469 0.840308 0.549747 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1642(8) 0.88704(18) 0.4054(3) 0.0536(10) Uani 1 1 d . . . . .
H11A H 0.234885 0.877855 0.337301 0.064 Uiso 1 1 calc R U . . .
H11B H 0.001079 0.891017 0.387917 0.064 Uiso 1 1 calc R U . . .
C12 C 0.2538(10) 0.9487(2) 0.4518(4) 0.0699(14) Uani 1 1 d . . . . .
H12A H 0.180075 0.958747 0.517860 0.105 Uiso 1 1 calc R U . . .
H12B H 0.224521 0.982726 0.398601 0.105 Uiso 1 1 calc R U . . .
H12C H 0.415289 0.944950 0.469241 0.105 Uiso 1 1 calc R U . . .
C13 C 0.6801(5) 0.73275(12) 0.6477(2) 0.0229(6) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 92.09(10) . . ?
O1 Cu1 N3 88.42(10) . . ?
N1 Cu1 N3 174.75(10) . . ?
O1 Cu1 N2 171.97(11) . . ?
N1 Cu1 N2 84.53(10) . . ?
N3 Cu1 N2 94.30(11) . . ?
C1 O1 Cu1 125.82(18) . . ?
C7 N1 C8 120.1(2) . . ?
C7 N1 Cu1 125.9(2) . . ?
C8 N1 Cu1 113.62(19) . . ?
C10 N2 C9 113.3(2) . . ?
C10 N2 Cu1 117.4(2) . . ?
C9 N2 Cu1 106.96(17) . . ?
C10 N2 H2A 112(3) . . ?
C9 N2 H2A 102(3) . . ?
Cu1 N2 H2A 104(3) . . ?
C13 N3 Cu1 164.4(2) . . ?
O1 C1 C2 118.6(3) . . ?
O1 C1 C6 124.8(3) . . ?
C2 C1 C6 116.6(3) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 Cl1 121.0(2) . . ?
C3 C4 Cl1 118.3(2) . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C7 117.4(3) . . ?
C1 C6 C7 122.1(3) . . ?
N1 C7 C6 124.6(3) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
N1 C8 C9 108.6(2) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 108.8(2) . . ?
N2 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
N2 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N2 C10 C11 115.6(3) . . ?
N2 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C10 111.6(3) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 S1 178.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.913(2) . ?
Cu1 N1 1.947(2) . ?
Cu1 N3 1.966(3) . ?
Cu1 N2 2.065(3) . ?
S1 C13 1.640(3) . ?
Cl1 C4 1.762(3) . ?
O1 C1 1.311(4) . ?
N1 C7 1.286(4) . ?
N1 C8 1.470(4) . ?
N2 C10 1.477(4) . ?
N2 C9 1.489(4) . ?
N2 H2A 0.91(4) . ?
N3 C13 1.165(4) . ?
C1 C2 1.425(4) . ?
C1 C6 1.427(4) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(4) . ?
C5 C6 1.423(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.446(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.525(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.527(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.505(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
