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#$Date: 2022-09-29 04:24:05 +0300 (Thu, 29 Sep 2022) $
#$Revision: 278263 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245586.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_7245586
loop_
_publ_author_name
'Malik, Magdalena'
'Świtlicka, Anna'
'Bieńko, Alina'
'Komarnicka, Urszula K.'
'Bieńko, Dariusz C.'
'Kozieł, Sandra'
'Kyzioł, Agnieszka'
'Mazur, Tomasz'
'Machura, Barbara'
_publ_section_title
;
 Copper(ii) complexes with 2-ethylpyridine and related hydroxyl pyridine
 derivatives: structural, spectroscopic, magnetic and anticancer in vitro
 studies
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              27648
_journal_page_last               27665
_journal_paper_doi               10.1039/D2RA05133H
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C14 H18 Cl2 Cu N2'
_chemical_formula_sum            'C14 H18 Cl2 Cu N2'
_chemical_formula_weight         348.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-05-04 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                97.096(5)
_cell_angle_beta                 113.966(5)
_cell_angle_gamma                108.729(5)
_cell_formula_units_Z            1
_cell_length_a                   7.4891(4)
_cell_length_b                   7.5179(5)
_cell_length_c                   8.3461(4)
_cell_measurement_reflns_used    2745
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.9430
_cell_measurement_theta_min      3.9630
_cell_volume                     388.75(5)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6599
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         3.444
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.79663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       prism
_exptl_crystal_F_000             179
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0274
_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)+(0.0289P)²+0.0881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1221
_reflns_number_total             1373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra05133h2.cif
_cod_data_source_block           CuK1b
_cod_original_cell_volume        388.75(4)
_cod_database_code               7245586
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 0.5000 0.5000 0.03403(15) Uani 1 2 d S . P . .
Cl1 Cl 0.42925(11) 0.21415(9) 0.31465(8) 0.0523(2) Uani 1 1 d . . . . .
N1 N 0.6781(3) 0.6464(3) 0.3962(2) 0.0333(4) Uani 1 1 d . . . . .
C1 C 0.8876(4) 0.6872(4) 0.4765(3) 0.0448(6) Uani 1 1 d . . . . .
H1 H 0.9456 0.6502 0.5817 0.054 Uiso 1 1 calc R U . . .
C2 C 1.0210(4) 0.7814(4) 0.4105(4) 0.0542(7) Uani 1 1 d . . . . .
H2 H 1.1664 0.8091 0.4701 0.065 Uiso 1 1 calc R U . . .
C3 C 0.9330(5) 0.8330(4) 0.2540(4) 0.0557(7) Uani 1 1 d . . . . .
H3 H 1.0181 0.8951 0.2045 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7189(4) 0.7927(4) 0.1712(3) 0.0472(6) Uani 1 1 d . . . . .
H4 H 0.6585 0.8276 0.0651 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5923(4) 0.7004(3) 0.2443(3) 0.0350(5) Uani 1 1 d . . . . .
C6 C 0.3577(4) 0.6532(4) 0.1653(3) 0.0495(7) Uani 1 1 d . . . . .
H6A H 0.3346 0.7172 0.2589 0.059 Uiso 1 1 calc R U . . .
H6B H 0.2816 0.5126 0.1377 0.059 Uiso 1 1 calc R U . . .
C7 C 0.2586(5) 0.7116(4) -0.0057(3) 0.0577(7) Uani 1 1 d . . . . .
H7A H 0.2765 0.6469 -0.1011 0.087 Uiso 1 1 calc R U . . .
H7B H 0.3278 0.8514 0.0203 0.087 Uiso 1 1 calc R U . . .
H7C H 0.1088 0.6738 -0.0449 0.087 Uiso 1 1 calc R U . . .
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'
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'
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
N1 Cu1 N1 180.0 2_666 . ?
N1 Cu1 Cl1 90.11(5) 2_666 . ?
N1 Cu1 Cl1 89.89(5) . . ?
N1 Cu1 Cl1 89.89(5) 2_666 2_666 ?
N1 Cu1 Cl1 90.11(5) . 2_666 ?
Cl1 Cu1 Cl1 180.00(4) . 2_666 ?
C1 N1 C5 119.1(2) . . ?
C1 N1 Cu1 119.03(16) . . ?
C5 N1 Cu1 121.81(15) . . ?
N1 C1 C2 122.9(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.1(2) . . ?
N1 C5 C6 115.7(2) . . ?
C4 C5 C6 124.2(2) . . ?
C5 C6 C7 116.4(2) . . ?
C5 C6 H6A 108.2 . . ?
C7 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
C7 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 N1 1.9935(18) 2_666 ?
Cu1 N1 1.9935(18) . ?
Cu1 Cl1 2.2524(6) . ?
Cu1 Cl1 2.2524(6) 2_666 ?
N1 C1 1.338(3) . ?
N1 C5 1.348(3) . ?
C1 C2 1.376(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.499(3) . ?
C6 C7 1.512(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.5(3) . . . . ?
Cu1 N1 C1 C2 177.67(19) . . . . ?
N1 C1 C2 C3 -0.8(4) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C1 N1 C5 C4 1.4(3) . . . . ?
Cu1 N1 C5 C4 -176.65(17) . . . . ?
C1 N1 C5 C6 -178.7(2) . . . . ?
Cu1 N1 C5 C6 3.2(3) . . . . ?
C3 C4 C5 N1 -1.2(4) . . . . ?
C3 C4 C5 C6 179.0(2) . . . . ?
N1 C5 C6 C7 -179.6(2) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
