#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/64/7056423.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_7056423
loop_
_publ_author_name
'Torres-García, Pablo'
'Luna-Giles, Francisco'
'Garcia, Bernalte'
'Platas-Iglesias, Carlos'
'Esteban-Gómez, David'
'Vinuelas-Zahinos, E.'
_publ_section_title
;
 Effects of the substituents of pyrazole/thiazine ligands on the magnetic
 properties of chloro-bridged Cu(II) complexes
;
_journal_issue                   17
_journal_name_full               'New J. Chem.'
_journal_page_first              8818
_journal_page_last               8827
_journal_paper_doi               10.1039/C7NJ01581J
_journal_volume                  41
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H34 Cl4 Cu2 N6 S2'
_chemical_formula_sum            'C38 H34 Cl4 Cu2 N6 S2'
_chemical_formula_weight         907.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-06-29T21:04:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 98.637(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   6.340(5)
_cell_length_b                   15.756(5)
_cell_length_c                   19.015(5)
_cell_measurement_reflns_used    1970
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.9185
_cell_measurement_theta_min      2.523
_cell_measurement_wavelength     0.71073
_cell_volume                     1877.9(17)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3829
_diffrn_reflns_point_group_measured_fraction_full 0
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        0.5
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0815P)²+2.3929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.138
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0
_reflns_number_gt                3100
_reflns_number_total             3829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01581j2.cif
_cod_data_source_block           cucldphpztz
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7056423
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.955
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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
C1 C 0.9556(6) 0.5086(2) 0.1609(2) 0.0141(8) Uani 1 1 d . .
C2 C 0.8159(7) 0.3888(3) 0.0913(2) 0.0198(9) Uani 1 1 d . .
H2A H 0.9266 0.3677 0.0641 0.024 Uiso 1 1 calc R U
H2B H 0.6753 0.3799 0.0618 0.024 Uiso 1 1 calc R U
C3 C 0.8254(8) 0.3378(3) 0.1587(3) 0.0264(10) Uani 1 1 d . .
H3A H 0.798 0.2773 0.1466 0.032 Uiso 1 1 calc R U
H3B H 0.7126 0.3576 0.1856 0.032 Uiso 1 1 calc R U
C4 C 1.0417(8) 0.3463(3) 0.2050(2) 0.0258(10) Uani 1 1 d . .
H4A H 1.1551 0.3282 0.1777 0.031 Uiso 1 1 calc R U
H4B H 1.0473 0.3087 0.247 0.031 Uiso 1 1 calc R U
C5 C 0.7867(6) 0.7183(3) 0.1463(2) 0.0152(8) Uani 1 1 d . .
C6 C 0.9523(6) 0.7307(3) 0.2045(2) 0.0158(8) Uani 1 1 d . .
H6 H 0.9856 0.7822 0.2298 0.019 Uiso 1 1 calc R U
C7 C 1.0547(6) 0.6548(3) 0.2171(2) 0.0151(8) Uani 1 1 d . .
C8 C 0.6194(6) 0.7786(3) 0.1167(2) 0.0157(8) Uani 1 1 d . .
C9 C 0.4150(6) 0.7496(3) 0.0916(2) 0.0156(8) Uani 1 1 d . .
H9 H 0.3859 0.6904 0.0911 0.019 Uiso 1 1 calc R U
C10 C 0.2528(6) 0.8063(3) 0.0672(2) 0.0188(9) Uani 1 1 d . .
H10 H 0.1136 0.7859 0.0499 0.023 Uiso 1 1 calc R U
C11 C 0.2941(7) 0.8924(3) 0.0680(2) 0.0224(10) Uani 1 1 d . .
H11 H 0.1829 0.9314 0.052 0.027 Uiso 1 1 calc R U
C12 C 0.4993(7) 0.9220(3) 0.0924(2) 0.0227(10) Uani 1 1 d . .
H12 H 0.5281 0.9812 0.0923 0.027 Uiso 1 1 calc R U
C13 C 0.6606(7) 0.8658(3) 0.1168(2) 0.0195(9) Uani 1 1 d . .
H13 H 0.7999 0.8863 0.1336 0.023 Uiso 1 1 calc R U
C14 C 1.2396(6) 0.6339(2) 0.2716(2) 0.0150(8) Uani 1 1 d . .
C15 C 1.2248(7) 0.6490(3) 0.3428(2) 0.0177(9) Uani 1 1 d . .
H15 H 1.0966 0.6714 0.3556 0.021 Uiso 1 1 calc R U
C16 C 1.3952(7) 0.6318(3) 0.3951(2) 0.0207(9) Uani 1 1 d . .
H16 H 1.3842 0.6422 0.4436 0.025 Uiso 1 1 calc R U
C17 C 1.5825(7) 0.5991(3) 0.3765(2) 0.0216(9) Uani 1 1 d . .
H17 H 1.6994 0.5866 0.4125 0.026 Uiso 1 1 calc R U
C18 C 1.5995(7) 0.5847(3) 0.3055(2) 0.0210(9) Uani 1 1 d . .
H18 H 1.7286 0.5631 0.2929 0.025 Uiso 1 1 calc R U
C19 C 1.4281(6) 0.6020(3) 0.2530(2) 0.0177(9) Uani 1 1 d . .
H19 H 1.4396 0.592 0.2045 0.021 Uiso 1 1 calc R U
Cl1 Cl 0.66928(15) 0.47823(7) -0.06048(5) 0.0187(2) Uani 1 1 d . .
Cl2 Cl 0.70405(16) 0.68586(6) -0.03399(5) 0.0188(2) Uani 1 1 d . .
Cu Cu 0.71648(8) 0.56905(3) 0.03405(3) 0.01476(17) Uani 1 1 d . .
N1 N 0.8481(5) 0.4802(2) 0.10398(18) 0.0158(7) Uani 1 1 d . .
N2 N 0.9539(5) 0.5989(2) 0.16782(17) 0.0140(7) Uani 1 1 d . .
N3 N 0.7899(5) 0.6386(2) 0.12398(17) 0.0148(7) Uani 1 1 d . .
S S 1.08966(18) 0.45506(7) 0.23450(6) 0.0208(3) 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 0 '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'
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
_geom_angle_site_symmetry_3
N1 C1 N2 114.7(3) .
N1 C1 S 130.5(3) .
N2 C1 S 114.6(3) .
N1 C2 C3 113.4(3) .
C2 C3 C4 111.3(4) .
C3 C4 S 110.9(3) .
N3 C5 C6 109.6(3) .
N3 C5 C8 122.2(4) .
C6 C5 C8 128.0(4) .
C7 C6 C5 107.0(4) .
C6 C7 N2 106.4(3) .
C6 C7 C14 128.6(4) .
N2 C7 C14 125.1(4) .
C9 C8 C13 119.2(4) .
C9 C8 C5 120.1(4) .
C13 C8 C5 120.7(4) .
C10 C9 C8 120.6(4) .
C11 C10 C9 119.9(4) .
C10 C11 C12 119.9(4) .
C13 C12 C11 120.3(4) .
C12 C13 C8 120.1(4) .
C19 C14 C15 119.7(4) .
C19 C14 C7 121.6(4) .
C15 C14 C7 118.7(4) .
C16 C15 C14 120.4(4) .
C15 C16 C17 119.8(4) .
C16 C17 C18 120.1(4) .
C19 C18 C17 120.1(4) .
C18 C19 C14 119.9(4) .
Cu Cl1 Cu 92.41(4) 3_665
N1 Cu N3 78.43(14) .
N1 Cu Cl2 157.19(10) .
N3 Cu Cl2 91.52(10) .
N1 Cu Cl1 94.38(10) .
N3 Cu Cl1 172.17(10) .
Cl2 Cu Cl1 94.08(5) .
N1 Cu Cl1 88.99(10) 3_665
N3 Cu Cl1 95.32(10) 3_665
Cl2 Cu Cl1 112.50(4) 3_665
Cl1 Cu Cl1 87.59(4) 3_665
C1 N1 C2 121.9(3) .
C1 N1 Cu 115.6(3) .
C2 N1 Cu 122.5(3) .
C7 N2 N3 110.7(3) .
C7 N2 C1 133.8(3) .
N3 N2 C1 114.2(3) .
C5 N3 N2 106.3(3) .
C5 N3 Cu 140.3(3) .
N2 N3 Cu 108.8(2) .
C1 S C4 99.8(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.270(5) .
C1 N2 1.430(5) .
C1 S 1.742(4) .
C2 N1 1.469(5) .
C2 C3 1.507(6) .
C3 C4 1.521(7) .
C4 S 1.814(4) .
C5 N3 1.327(5) .
C5 C6 1.419(6) .
C5 C8 1.471(5) .
C6 C7 1.366(6) .
C7 N2 1.371(5) .
C7 C14 1.480(5) .
C8 C9 1.389(6) .
C8 C13 1.399(6) .
C9 C10 1.389(6) .
C10 C11 1.381(6) .
C11 C12 1.394(6) .
C12 C13 1.379(6) .
C14 C19 1.390(6) .
C14 C15 1.393(6) .
C15 C16 1.380(6) .
C16 C17 1.387(6) .
C17 C18 1.389(6) .
C18 C19 1.388(6) .
Cl1 Cu 2.2816(12) .
Cl1 Cu 2.675(2) 3_665
Cl2 Cu 2.2442(12) .
Cu N1 2.022(3) .
Cu N3 2.026(3) .
Cu Cl1 2.675(2) 3_665
N2 N3 1.381(4) .
