Copper complexes and carbon nanotube–copper ferrite-catalyzed benzenoid A-ring selenation of quinones: an efficient method for the synthesis of trypanocidal agents
Jardim, Guilherme A. M.; Bozzi, Ícaro A. O.; Oliveira, Willian X. C.; Mesquita-Rodrigues, Camila; Menna-Barreto, Rubem F. S.; Kumar, Ramar A.; Gravel, Edmond; Doris, Eric; Braga, Antonio L.; da Silva Júnior, Eufrânio N.; New Journal of Chemistry 43 (2019) 13751–; doi:10.1039/C9NJ02026H

data_7058674
_publ_section_title
;
 Copper complexes and carbon nanotube--copper ferrite-catalyzed benzenoid
 A-ring selenation of quinones: an efficient method for the synthesis of
 trypanocidal agents
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13751
_journal_paper_doi               10.1039/C9NJ02026H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C16 H10 O2 Se'
_chemical_formula_weight         313.20
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-30 deposited with the CCDC.    2019-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.333(7)
_cell_angle_gamma                90
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_cell_measurement_theta_min      2.6180
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_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
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_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0743
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4577
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.474
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Mon Apr 23 15:53:57 2018'
;
_exptl_crystal_colour            red
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.3664
_exptl_crystal_size_mid          0.1632
_exptl_crystal_size_min          0.0611
_refine_diff_density_max         3.279
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_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.1064
_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/[\s^2^(Fo^2^)+(0.1783P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2508
_refine_ls_wR_factor_ref         0.2654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2884
_reflns_number_total             4577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02026h2.cif
_cod_data_source_block           shelx_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7058669--7058675.cif.'
_cod_database_code               7058674
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              17407