Synthesis, crystal structures and antimicrobial activity of dimeric copper(II) complexes with 2-hydroxyphenyl-ethylidene-dithiocarbazates
Lima, Francielle C.; Silva, Thayná S.; Martins, Carlos H.G.; Gatto, Claudia C.; Inorganica Chimica Acta 483 (2018) 464–472; doi:10.1016/j.ica.2018.08.032

data_1563880
_publ_section_title
;
 Synthesis, crystal structures and antimicrobial activity of dimeric
 copper(II) complexes with 2-hydroxyphenyl-ethylidene-dithiocarbazates
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              464
_journal_page_last               472
_journal_paper_doi               10.1016/j.ica.2018.08.032
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C12 H14 N2 O S2'
_chemical_formula_sum            'C12 H14 N2 O S2'
_chemical_formula_weight         266.37
_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
_cell_angle_alpha                88.200(3)
_cell_angle_beta                 83.616(2)
_cell_angle_gamma                78.528(3)
_cell_formula_units_Z            2
_cell_length_a                   5.3817(3)
_cell_length_b                   8.4286(4)
_cell_length_c                   15.1859(7)
_cell_measurement_reflns_used    4553
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.47
_cell_volume                     670.86(6)
_computing_cell_refinement       'Bruker SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_collection       'Bruker Instrument Service v2011.2.0.0'
_computing_data_reduction        'Bruker SAINT V8.18C (Bruker AXS Inc.)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.175
_diffrn_reflns_theta_min         1.349
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.805
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.0552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2127
_reflns_number_total             3256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2018-483-464.cif
_cod_data_source_block           3
_cod_database_code               1563880
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.948
_shelx_res_checksum              93130
_shelx_hkl_checksum              85928