Partial conversion of thioamide into nitrile in a copper(II) complex of 2,6-diacetylpyridine bis(thiosemicarbazone), a drug prototype for Alzheimer's disease
Vieira, Rafael P.; Thompson, John R.; Beraldo, Heloisa; Storr, Tim; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S205322961500813X

data_2019947
_publ_section_title
;
 Partial conversion of thioamide into nitrile in a copper(II) complex of
 2,6-diacetylpyridine bis(thiosemicarbazone), a drug prototype for
 Alzheimer's disease
;
_journal_coeditor_code           KU3154
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961500813X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C11 H11 N7 S)]'
_chemical_formula_moiety         'C11 H11 Cu N7 S'
_chemical_formula_sum            'C11 H11 Cu N7 S'
_chemical_formula_weight         336.87
_chemical_name_systematic
'[(<i>Z</i>)-2-((<i>E</i>)-1-{6-[1-({[Amino(sulfanidyl-\k<i>S</i>)methylidene]amino}imino-\k<i>N</i>)ethyl]pyridin-2-yl-\k<i>N</i>}ethylidene)-1-cyanohydrazinido-\k<i>N</i>^1^]copper(II)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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
_cell_angle_alpha                90
_cell_angle_beta                 90.6740(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.23580(10)
_cell_length_b                   10.5895(2)
_cell_length_c                   17.2664(3)
_cell_measurement_reflns_used    8522
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.74
_cell_measurement_theta_min      4.17
_cell_volume                     1322.92(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and POV-Ray
(http://www.povray.org)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and Shelxle (H\"ubschle <i>et al.</i>,
2011)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16824
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.741
_diffrn_reflns_theta_min         4.899
_exptl_absorpt_coefficient_mu    3.824
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.8241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                2153
_reflns_number_total             2437
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3154sup1.cif
_cod_data_source_block           I
_cod_database_code               2019947
_shelx_hkl_checksum              82058
_shelx_res_checksum              10634
_cod_database_fobs_code 2019947