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#$Date: 2021-09-06 14:56:45 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060788.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_7060788
loop_
_publ_author_name
'Cervo, Rodrigo'
'Lopes, Thaísa R. R.'
'de Vasconcelos, Adriana R.'
'Cargnelutti, Juliana F.'
'Schumacher, Ricardo F.'
'Tirloni, Bárbara'
'dos Santos, Sailer S.'
'Abram, Ulrich'
'Lang, Ernesto S.'
'Cargnelutti, Roberta'
_publ_section_title
;
 Coordination compounds containing 2-pyridylselenium ligands: synthesis,
 structural characterization, and antibacterial evaluation
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12863
_journal_page_last               12870
_journal_paper_doi               10.1039/D1NJ02374H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C11 H11 Cl2 Co N3 Se'
_chemical_formula_sum            'C11 H11 Cl2 Co N3 Se'
_chemical_formula_weight         394.02
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-17 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                97.9940(10)
_cell_angle_beta                 91.522(2)
_cell_angle_gamma                112.2890(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6910(4)
_cell_length_b                   7.7691(4)
_cell_length_c                   12.7167(6)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.27
_cell_volume                     693.63(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55879
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.639
_diffrn_reflns_theta_min         2.416
_exptl_absorpt_coefficient_mu    2.219
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;   
SADABS-2016/2 (Bruker,2016/2) was used for the multi-scan absorption correction.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       plate
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4225
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0394
_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)+(0.0264P)²+1.1390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3526
_reflns_number_total             4225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02374h2.cif
_cod_data_source_block           Comp_1
_cod_depositor_comments
'Adding full bibliography for 7060788--7060792.cif.'
_cod_database_code               7060788
_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   0.478
_shelx_estimated_absorpt_t_max   0.781
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
Co1 Co 0.65587(6) 0.22906(5) 0.21972(3) 0.03414(11) Uani 1 1 d . . . . .
Cl1 Cl 0.34581(13) 0.05985(14) 0.20450(9) 0.0623(3) Uani 1 1 d . . . . .
Cl2 Cl 0.84188(18) 0.06911(16) 0.19040(10) 0.0682(3) Uani 1 1 d . . . . .
N2 N 0.7026(4) 0.3911(3) 0.10255(19) 0.0337(5) Uani 1 1 d . . . . .
N1 N 0.7197(4) 0.3515(4) 0.3767(2) 0.0398(6) Uani 1 1 d . . . . .
C7 C 0.8321(4) 0.5670(4) 0.1135(2) 0.0324(5) Uani 1 1 d D . . . .
C8 C 0.6101(5) 0.3094(5) 0.0057(3) 0.0439(7) Uani 1 1 d . . . . .
H8 H 0.519305 0.187210 -0.002425 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8745(5) 0.6661(5) 0.0287(3) 0.0436(7) Uani 1 1 d . . . . .
H11 H 0.966310 0.787802 0.037947 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6454(6) 0.4008(6) -0.0819(3) 0.0517(9) Uani 1 1 d . . . . .
H9 H 0.580179 0.340911 -0.147875 0.062 Uiso 1 1 calc R U . . .
C2 C 0.7596(5) 0.5915(6) 0.5276(3) 0.0501(8) Uani 1 1 d . . . . .
C10 C 0.7780(6) 0.5810(6) -0.0698(3) 0.0513(9) Uani 1 1 d . . . . .
H10 H 0.802978 0.645574 -0.127521 0.062 Uiso 1 1 calc R U . . .
C5 C 0.7052(6) 0.2276(6) 0.4441(3) 0.0565(10) Uani 1 1 d . . . . .
H5 H 0.688957 0.104843 0.415990 0.068 Uiso 1 1 calc R U . . .
N3 N 0.7875(8) 0.7728(7) 0.5660(3) 0.0866(14) Uani 1 1 d D . . . .
H2 H 0.809(8) 0.817(8) 0.6353(18) 0.097(18) Uiso 1 1 d D . . . .
H1 H 0.80(3) 0.85(2) 0.520(11) 0.42(11) Uiso 1 1 d D . . . .
C3 C 0.7401(6) 0.4586(7) 0.5942(3) 0.0612(10) Uani 1 1 d . . . . .
H3 H 0.744970 0.492884 0.667582 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7136(6) 0.2764(7) 0.5517(3) 0.0633(11) Uani 1 1 d . . . . .
H4 H 0.701471 0.187700 0.596157 0.076 Uiso 1 1 calc R U . . .
C1 C 0.7469(4) 0.5297(5) 0.4167(2) 0.0376(6) Uani 1 1 d D . . . .
Se1 Se 0.76248(7) 0.70744(5) 0.32457(3) 0.04833(14) Uani 0.9170(15) 1 d D . P A
1
C6 C 0.9335(19) 0.648(2) 0.2208(7) 0.0420(13) Uani 0.9170(15) 1 d D . P A 1
H6A H 1.041890 0.762376 0.216435 0.050 Uiso 0.9170(15) 1 calc R U P A 1
H6AB H 0.978780 0.559088 0.246046 0.050 Uiso 0.9170(15) 1 calc R U P A 1
C6A C 0.737(7) 0.655(8) 0.334(2) 0.04833(14) Uani 0.0830(15) 1 d D . P A 2
H7AA H 0.755983 0.781289 0.368195 0.058 Uiso 0.0830(15) 1 calc R U P A 2
H7AB H 0.616379 0.600749 0.291208 0.058 Uiso 0.0830(15) 1 calc R U P A 2
Se1A Se 0.954(2) 0.658(3) 0.2422(8) 0.0420(13) Uani 0.0830(15) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se 0.2367 1.4831 '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
N2 Co1 N1 120.52(10) . . ?
N2 Co1 Cl2 104.55(8) . . ?
N1 Co1 Cl2 105.02(9) . . ?
N2 Co1 Cl1 105.80(8) . . ?
N1 Co1 Cl1 105.01(8) . . ?
Cl2 Co1 Cl1 116.67(5) . . ?
C7 N2 C8 118.4(3) . . ?
C7 N2 Co1 123.6(2) . . ?
C8 N2 Co1 117.7(2) . . ?
C1 N1 C5 119.2(3) . . ?
C1 N1 Co1 126.5(2) . . ?
C5 N1 Co1 113.6(2) . . ?
N2 C7 C11 122.1(3) . . ?
N2 C7 C6 116.2(7) . . ?
C11 C7 C6 121.7(7) . . ?
N2 C7 Se1A 115.0(6) . . ?
C11 C7 Se1A 122.9(6) . . ?
N2 C8 C9 122.3(3) . . ?
N2 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C11 C7 118.9(3) . . ?
C10 C11 H11 120.6 . . ?
C7 C11 H11 120.6 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N3 C2 C3 122.3(4) . . ?
N3 C2 C1 120.5(4) . . ?
C3 C2 C1 117.2(4) . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C2 N3 H2 122(4) . . ?
C2 N3 H1 118(10) . . ?
H2 N3 H1 119(10) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C1 C2 121.8(3) . . ?
N1 C1 C6A 115.6(15) . . ?
C2 C1 C6A 122.1(14) . . ?
N1 C1 Se1 120.6(2) . . ?
C2 C1 Se1 117.6(3) . . ?
C1 Se1 C6 99.3(5) . . ?
C7 C6 Se1 110.8(8) . . ?
C7 C6 H6A 109.5 . . ?
Se1 C6 H6A 109.5 . . ?
C7 C6 H6AB 109.5 . . ?
Se1 C6 H6AB 109.5 . . ?
H6A C6 H6AB 108.1 . . ?
C1 C6A Se1A 103(2) . . ?
C1 C6A H7AA 111.2 . . ?
Se1A C6A H7AA 111.2 . . ?
C1 C6A H7AB 111.2 . . ?
Se1A C6A H7AB 111.2 . . ?
H7AA C6A H7AB 109.1 . . ?
C7 Se1A C6A 101.3(12) . . ?
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
Co1 N2 2.035(2) . ?
Co1 N1 2.048(3) . ?
Co1 Cl2 2.2311(11) . ?
Co1 Cl1 2.2314(10) . ?
N2 C7 1.337(4) . ?
N2 C8 1.349(4) . ?
N1 C1 1.342(4) . ?
N1 C5 1.352(4) . ?
C7 C11 1.387(4) . ?
C7 C6 1.482(9) . ?
C7 Se1A 1.774(10) . ?
C8 C9 1.381(5) . ?
C8 H8 0.9300 . ?
C11 C10 1.379(5) . ?
C11 H11 0.9300 . ?
C9 C10 1.368(6) . ?
C9 H9 0.9300 . ?
C2 N3 1.358(6) . ?
C2 C3 1.392(6) . ?
C2 C1 1.414(4) . ?
C10 H10 0.9300 . ?
C5 C4 1.362(6) . ?
C5 H5 0.9300 . ?
N3 H2 0.887(19) . ?
N3 H1 0.88(2) . ?
C3 C4 1.378(7) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C1 C6A 1.55(5) . ?
C1 Se1 1.904(3) . ?
Se1 C6 2.017(14) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C6A Se1A 2.06(2) . ?
C6A H7AA 0.9700 . ?
C6A H7AB 0.9700 . ?
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
C8 N2 C7 C11 -0.5(4) . . . . ?
Co1 N2 C7 C11 172.9(2) . . . . ?
C8 N2 C7 C6 -178.3(7) . . . . ?
Co1 N2 C7 C6 -4.9(7) . . . . ?
C8 N2 C7 Se1A -177.1(7) . . . . ?
Co1 N2 C7 Se1A -3.8(7) . . . . ?
C7 N2 C8 C9 0.3(5) . . . . ?
Co1 N2 C8 C9 -173.5(3) . . . . ?
N2 C7 C11 C10 0.8(5) . . . . ?
C6 C7 C11 C10 178.5(8) . . . . ?
Se1A C7 C11 C10 177.2(7) . . . . ?
N2 C8 C9 C10 -0.4(6) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C7 C11 C10 C9 -0.9(5) . . . . ?
C1 N1 C5 C4 1.3(6) . . . . ?
Co1 N1 C5 C4 -169.7(3) . . . . ?
N3 C2 C3 C4 -179.5(5) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
N1 C5 C4 C3 -0.8(7) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C5 N1 C1 C2 -0.4(5) . . . . ?
Co1 N1 C1 C2 169.4(3) . . . . ?
C5 N1 C1 C6A -172.6(19) . . . . ?
Co1 N1 C1 C6A -2.8(19) . . . . ?
C5 N1 C1 Se1 -178.6(3) . . . . ?
Co1 N1 C1 Se1 -8.8(4) . . . . ?
N3 C2 C1 N1 179.9(4) . . . . ?
C3 C2 C1 N1 -0.9(5) . . . . ?
N3 C2 C1 C6A -8(2) . . . . ?
C3 C2 C1 C6A 171(2) . . . . ?
N3 C2 C1 Se1 -1.9(5) . . . . ?
C3 C2 C1 Se1 177.3(3) . . . . ?
N2 C7 C6 Se1 -72.0(10) . . . . ?
C11 C7 C6 Se1 110.3(7) . . . . ?
N1 C1 C6A Se1A -62(3) . . . . ?
C2 C1 C6A Se1A 126.2(13) . . . . ?
N2 C7 Se1A C6A -62.5(19) . . . . ?
C11 C7 Se1A C6A 121.0(18) . . . . ?
