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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/7/06/07/7060790.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_7060790
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 Br2 Co N3 Se'
_chemical_formula_sum            'C11 H11 Br2 Co N3 Se'
_chemical_formula_weight         482.94
_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   geom
_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                90
_cell_angle_beta                 93.019(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3309(6)
_cell_length_b                   12.1666(9)
_cell_length_c                   14.2649(12)
_cell_measurement_reflns_used    2789
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.01
_cell_measurement_theta_min      2.29
_cell_volume                     1443.87(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.1132
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.701
_diffrn_reflns_theta_min         2.256
_exptl_absorpt_coefficient_mu    4.907
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker 2014 - version 2014/5) was used to perform the multi-scan
absorption correction.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0491
_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)+(0.0287P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2465
_reflns_number_total             4433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02374h2.cif
_cod_data_source_block           Comp_2
_cod_depositor_comments
'Adding full bibliography for 7060788--7060792.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060790
_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   0.505
_shelx_estimated_absorpt_t_max   0.799
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
Se1 Se 0.68627(6) 0.22049(4) 0.56211(4) 0.03772(14) Uani 1 1 d . . . . .
Br1 Br 0.39714(6) 0.20478(5) 0.78542(4) 0.04888(17) Uani 1 1 d . . . . .
Co1 Co 0.35553(7) 0.29792(5) 0.63893(5) 0.02932(16) Uani 1 1 d . . . . .
N1 N 0.3559(5) 0.1988(3) 0.5247(3) 0.0364(10) Uani 1 1 d . . . . .
C1 C 0.6761(5) 0.3741(3) 0.5172(3) 0.0254(10) Uani 1 1 d . . . . .
H1A H 0.779524 0.394437 0.494180 0.031 Uiso 1 1 calc R U . . .
H1B H 0.596622 0.379485 0.465235 0.031 Uiso 1 1 calc R U . . .
Br2 Br 0.08534(6) 0.37211(4) 0.63116(4) 0.04310(15) Uani 1 1 d . . . . .
N2 N 0.4974(4) 0.4369(3) 0.6399(3) 0.0268(8) Uani 1 1 d . . . . .
C2 C 0.6329(5) 0.4540(4) 0.5938(3) 0.0271(10) Uani 1 1 d . . . . .
N3 N 0.6520(6) 0.0686(4) 0.3801(3) 0.0615(14) Uani 1 1 d . . . . .
H3A H 0.740809 0.090810 0.407118 0.074 Uiso 1 1 calc R U . . .
H3B H 0.653269 0.026430 0.331746 0.074 Uiso 1 1 calc R U . . .
C3 C 0.7272(5) 0.5472(4) 0.6125(4) 0.0332(11) Uani 1 1 d . . . . .
H3 H 0.821273 0.557741 0.581288 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6812(6) 0.6226(4) 0.6766(4) 0.0391(13) Uani 1 1 d . . . . .
H4 H 0.743788 0.684610 0.689525 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5410(6) 0.6061(4) 0.7220(4) 0.0362(12) Uani 1 1 d . . . . .
H5 H 0.507140 0.656785 0.765643 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4981(6) 0.1678(4) 0.4914(4) 0.0331(11) Uani 1 1 d . . . . .
C6 C 0.4540(5) 0.5146(4) 0.7016(3) 0.0335(11) Uani 1 1 d . . . . .
H6 H 0.358767 0.504481 0.731707 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2212(7) 0.0937(5) 0.4042(4) 0.0541(16) Uani 1 1 d . . . . .
H9 H 0.125158 0.068042 0.376104 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2186(6) 0.1627(5) 0.4800(4) 0.0499(15) Uani 1 1 d . . . . .
H8 H 0.120204 0.185178 0.501275 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5086(7) 0.1002(4) 0.4140(4) 0.0409(13) Uani 1 1 d . . . . .
C10 C 0.3632(7) 0.0627(4) 0.3699(4) 0.0485(14) Uani 1 1 d . . . . .
H10 H 0.364597 0.016980 0.317733 0.058 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 0.0015 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'
Br Br 0.1811 1.6452 '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
C7 Se1 C1 97.19(19) . . ?
N1 Co1 N2 117.89(16) . . ?
N1 Co1 Br1 114.54(12) . . ?
N2 Co1 Br1 109.07(11) . . ?
N1 Co1 Br2 103.04(12) . . ?
N2 Co1 Br2 103.03(10) . . ?
Br1 Co1 Br2 107.99(3) . . ?
C8 N1 C7 118.6(4) . . ?
C8 N1 Co1 122.3(4) . . ?
C7 N1 Co1 119.1(3) . . ?
C2 C1 Se1 112.3(3) . . ?
C2 C1 H1A 109.1 . . ?
Se1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
Se1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C2 N2 C6 117.8(4) . . ?
C2 N2 Co1 128.0(3) . . ?
C6 N2 Co1 113.9(3) . . ?
N2 C2 C3 120.6(4) . . ?
N2 C2 C1 119.1(4) . . ?
C3 C2 C1 120.3(4) . . ?
C11 N3 H3A 120.0 . . ?
C11 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 118.4(5) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N1 C7 C11 122.7(5) . . ?
N1 C7 Se1 115.2(3) . . ?
C11 C7 Se1 122.1(4) . . ?
C5 C6 N2 123.8(4) . . ?
C5 C6 H6 118.1 . . ?
N2 C6 H6 118.1 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N1 C8 C9 121.5(5) . . ?
N1 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
N3 C11 C7 122.9(5) . . ?
N3 C11 C10 119.8(5) . . ?
C7 C11 C10 117.3(5) . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
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
Se1 C7 1.929(5) . ?
Se1 C1 1.976(4) . ?
Br1 Co1 2.3864(9) . ?
Co1 N1 2.028(4) . ?
Co1 N2 2.063(4) . ?
Co1 Br2 2.4223(8) . ?
N1 C8 1.353(6) . ?
N1 C7 1.353(6) . ?
C1 C2 1.521(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N2 C2 1.352(5) . ?
N2 C6 1.354(6) . ?
C2 C3 1.396(6) . ?
N3 C11 1.367(6) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
C3 C4 1.365(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.352(7) . ?
C5 H5 0.9300 . ?
C7 C11 1.383(7) . ?
C6 H6 0.9300 . ?
C9 C10 1.357(7) . ?
C9 C8 1.369(7) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C11 C10 1.412(7) . ?
C10 H10 0.9300 . ?
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
C6 N2 C2 C3 2.3(6) . . . . ?
Co1 N2 C2 C3 -170.9(3) . . . . ?
C6 N2 C2 C1 -174.0(4) . . . . ?
Co1 N2 C2 C1 12.8(6) . . . . ?
Se1 C1 C2 N2 -54.9(5) . . . . ?
Se1 C1 C2 C3 128.8(4) . . . . ?
N2 C2 C3 C4 -1.1(7) . . . . ?
C1 C2 C3 C4 175.2(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C8 N1 C7 C11 -0.4(7) . . . . ?
Co1 N1 C7 C11 179.9(4) . . . . ?
C8 N1 C7 Se1 -178.4(4) . . . . ?
Co1 N1 C7 Se1 1.8(5) . . . . ?
C4 C5 C6 N2 1.0(8) . . . . ?
C2 N2 C6 C5 -2.3(7) . . . . ?
Co1 N2 C6 C5 171.8(4) . . . . ?
C7 N1 C8 C9 1.8(8) . . . . ?
Co1 N1 C8 C9 -178.5(4) . . . . ?
C10 C9 C8 N1 -2.2(9) . . . . ?
N1 C7 C11 N3 -180.0(5) . . . . ?
Se1 C7 C11 N3 -2.1(7) . . . . ?
N1 C7 C11 C10 -0.5(8) . . . . ?
Se1 C7 C11 C10 177.3(4) . . . . ?
C8 C9 C10 C11 1.2(9) . . . . ?
N3 C11 C10 C9 179.6(5) . . . . ?
C7 C11 C10 C9 0.1(8) . . . . ?
