Coordination compounds containing 2-pyridylselenium ligands: synthesis, structural characterization, and antibacterial evaluation
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; New Journal of Chemistry 45 (2021) 12863–12870; doi:10.1039/D1NJ02374H

data_7060789
_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 Cu N3 Se'
_chemical_formula_sum            'C11 H11 Cl2 Cu N3 Se'
_chemical_formula_weight         398.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   12.4918(7)
_cell_length_c                   7.9670(4)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.31
_cell_measurement_theta_min      2.31
_cell_volume                     1382.09(13)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            41077
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.640
_diffrn_reflns_theta_min         2.393
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5628
_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            brown
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_description       block
_exptl_crystal_F_000             780
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_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.451
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4120
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0361
_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/[\s^2^(Fo^2^)+(0.0345P)^2^+1.3518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                3413
_reflns_number_total             4120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02374h2.cif
_cod_data_source_block           Comp_3
_cod_depositor_comments
'Adding full bibliography for 7060788--7060792.cif.'
_cod_database_code               7060789
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.421
_shelx_estimated_absorpt_t_max   0.754
_shelx_res_checksum              70399